----- GAMESS execution script ----- This job is running on host under operating system Linux at Tue Jan 31 15:37:17 JST 2006 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/hda8 71695228 10852 68042444 1% /work1 Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/user/devel/gamess0411/gamess.00.x f1_gms2 ****************************************************** * GAMESS VERSION = 22 NOV 2004 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE EXECUTION OF GAMESS BEGUN Tue Jan 31 15:37:17 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL MAXIT=100 SCFTYP=RHF RUNTYP=VSCF MPLEVL=2 INPUT CARD> ISPHER=1 UNITS=ANGS $END INPUT CARD> $SYSTEM TIMLIM=100000 MEMORY=30000000 $END INPUT CARD> $MP2 NACORE=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $VSCF NGRID=12 NCOUP=2 PETYP=DIRECT $END INPUT CARD> $DATA INPUT CARD> H2O: MP2/cc-pVTZ (DIRECT CC-VSCF) INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.0000000000 0.0000000000 0.1308851785 INPUT CARD> S 8 INPUT CARD> 1 15330.00000000 0.00050800 INPUT CARD> 2 2299.00000000 0.00392900 INPUT CARD> 3 522.40000000 0.02024300 INPUT CARD> 4 147.30000000 0.07918100 INPUT CARD> 5 47.55000000 0.23068700 INPUT CARD> 6 16.76000000 0.43311800 INPUT CARD> 7 6.20700000 0.35026000 INPUT CARD> 8 0.68820000 -0.00815400 INPUT CARD> S 8 INPUT CARD> 1 15330.00000000 -0.00011500 INPUT CARD> 2 2299.00000000 -0.00089500 INPUT CARD> 3 522.40000000 -0.00463600 INPUT CARD> 4 147.30000000 -0.01872400 INPUT CARD> 5 47.55000000 -0.05846300 INPUT CARD> 6 16.76000000 -0.13646300 INPUT CARD> 7 6.20700000 -0.17574000 INPUT CARD> 8 0.68820000 0.60341800 INPUT CARD> S 1 INPUT CARD> 1 1.75200000 1.00000000 INPUT CARD> S 1 INPUT CARD> 1 0.23840000 1.00000000 INPUT CARD> P 3 INPUT CARD> 1 34.46000000 0.01592800 INPUT CARD> 2 7.74900000 0.09974000 INPUT CARD> 3 2.28000000 0.31049200 INPUT CARD> P 1 INPUT CARD> 1 0.71560000 1.00000000 INPUT CARD> P 1 INPUT CARD> 1 0.21400000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 2.31400000 1.00000000 INPUT CARD> D 1 INPUT CARD> 1 0.64500000 1.00000000 INPUT CARD> F 1 INPUT CARD> 1 1.42800000 1.00000000 INPUT CARD> INPUT CARD> H 1.0 0.7532810961 0.0000000000 -0.4627590892 INPUT CARD> S 3 ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- H2O: MP2/cc-pVTZ (DIRECT CC-VSCF) THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.02401242 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.71509575 *** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 2.58434766 *** WARNING! ATOM 2 SHELL 11 TYPE S HAS NORMALIZATION 4.20152657 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.2473371232 H 1.0 -1.4234948634 0.0000000000 -0.8744878769 H 1.0 1.4234948634 0.0000000000 -0.8744878769 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9590860 * 0.9590860 * 2 H 0.9590860 * 0.0000000 1.5065622 * 3 H 0.9590860 * 1.5065622 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 15330.0000000 0.000520198307 1 S 2 2299.0000000 0.004023344781 1 S 3 522.4000000 0.020729083329 1 S 4 147.3000000 0.081082327080 1 S 5 47.5500000 0.236226352118 1 S 6 16.7600000 0.443518209420 1 S 7 6.2070000 0.358670588689 1 S 8 0.6882000 -0.008349797237 2 S 9 15330.0000000 -0.000197236012 2 S 10 2299.0000000 -0.001535010700 2 S 11 522.4000000 -0.007951183914 2 S 12 147.3000000 -0.032113452892 2 S 13 47.5500000 -0.100269643049 2 S 14 16.7600000 -0.234047111838 2 S 15 6.2070000 -0.301410927756 2 S 16 0.6882000 1.034919649508 3 S 17 1.7520000 1.000000000000 4 S 18 0.2384000 1.000000000000 5 P 19 34.4600000 0.041163489568 5 P 20 7.7490000 0.257762835858 5 P 21 2.2800000 0.802419274427 6 P 22 0.7156000 1.000000000000 7 P 23 0.2140000 1.000000000000 8 D 24 2.3140000 1.000000000000 9 D 25 0.6450000 1.000000000000 10 F 26 1.4280000 1.000000000000 H 17 S 27 33.8700000 0.025494863235 17 S 28 5.0950000 0.190362765893 17 S 29 1.1590000 0.852162022245 18 S 30 0.3258000 1.000000000000 19 S 31 0.1027000 1.000000000000 20 P 32 1.4070000 1.000000000000 21 P 33 0.3880000 1.000000000000 22 D 34 1.0570000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 22 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 65 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.1792741705 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=VSCF EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 30000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 30000000 WORDS. TIMLIM= 100000.00 MINUTES, OR 69.44 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 1 NBCORE = 1 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 65 NUMBER OF BASIS FUNCTIONS = 65 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 58 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 23 A2 = 7 B1 = 17 B2 = 11 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------- VSCF INPUT PARAMETERS --------------------- PETYP=DIRECT VDPT= T VCI= F NGRID= 12 NCOUP= 2 IEXC= 1 DMDR= F MPDIP= T READV= F ICAS1= 1 ICAS2= 3 VCFCT= 1.00 SFACT= 1.0E-05 STPSZ= 5.0E-01 $HESS GROUP READ FROM CARDS ENERGY IS -76.3186577397 E(NUC) IS 9.1792741705 8416 WORDS OF MEMORY ARE NEEDED FOR VSCF STORAGE HARMONIC VIBRATIONAL ANALYSIS FOR THE INPUT HESSIAN -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 H 1.00783 3 H 1.00783 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 110.37 8.44 2.72 19.14 20.39 REDUCED MASS: 1.49914 5.81363 5.46551 1.01263 1.14777 1 O X 0.14787581 0.00150492 -0.00233780 0.00165426 -0.00504777 Y -0.00018994 -0.02814358 0.23155164 0.00090583 -0.09005610 Z 0.00046698 0.23315832 0.02826206 -0.01769004 -0.00021692 2 H X -0.25431046 0.00163166 -0.00482067 0.00391948 -0.00882100 Y 0.00418716 0.02756195 0.24233851 0.73874923 0.62199659 Z 0.50668925 0.23105094 0.03114545 -0.02204205 0.00295756 3 H X -0.25456316 0.00598925 -0.00432183 0.00484478 -0.00887433 Y 0.00164468 -0.08146147 0.26094733 -0.66386123 0.68997057 Z -0.50887341 0.23671427 0.02667848 -0.01503042 -0.00360920 TRANS. SAYVETZ X 1.85240472 0.03175159 -0.04660689 0.03529253 -0.09857239 Y 0.00283944 -0.50447540 4.21087176 0.08996261 -0.11820584 Z 0.00526803 4.20077177 0.51032559 -0.32031315 -0.00412630 TOTAL 1.85241439 4.23107398 4.24193887 0.33457338 0.15396806 ROT. SAYVETZ X 0.00623701 0.00239736 0.04034617 0.07337391 1.49815499 Y 2.26486205 -0.01275464 0.01089356 -0.01553710 0.01705165 Z -0.00364754 -0.15640867 0.02669684 -2.01223225 0.09751777 TOTAL 2.26487358 0.15694618 0.04959036 2.01362950 1.50142227 6 7 8 9 FREQUENCY: 52.32 1653.21 3843.36 3967.62 REDUCED MASS: 2.19445 1.08363 1.04504 1.08138 1 O X 0.18994159 0.00069471 -0.00008088 -0.06736758 Y 0.00082039 -0.00014841 -0.00010938 0.00000077 Z -0.00135230 -0.06831564 -0.04874571 0.00037590 2 H X 0.38631361 -0.41349261 0.57403421 0.52698505 Y 0.00993075 0.00021675 0.00094222 0.00093285 Z -0.24890329 0.53675723 0.39393601 0.41881480 3 H X 0.38592628 0.41455461 -0.56557931 0.53535222 Y 0.02703060 -0.00021481 -0.00092726 0.00094596 Z 0.24218958 0.53592778 0.38722315 -0.42483307 TRANS. SAYVETZ X 3.81638130 0.01218217 0.00722745 -0.00688828 Y 0.05037271 -0.00237191 -0.00173442 0.00190579 Z -0.02839620 -0.01162374 0.00758843 -0.00005282 TOTAL 3.81681935 0.01700419 0.01062207 0.00714725 ROT. SAYVETZ X 0.03546439 0.00029998 0.00023467 0.00188491 Y -1.09849275 0.00151872 0.00097875 0.00837885 Z 0.02453203 -0.00061912 -0.00268201 0.00001881 TOTAL 1.09933883 0.00166727 0.00286464 0.00858827 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 2.25279 4.08439 6.33717 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 800.38151 441.45867 284.52563 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.021561 HARTREE/MOLECULE 4732.096338 CM**-1/MOLECULE 13.529756 KCAL/MOL 56.608499 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.32198E+01 3.766298 VIB. 1.00034E+00 0.000343 TOT. 1.29890E+08 18.682200 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.336 12.472 12.472 43.786 VIB. 56.615 56.615 56.608 0.182 0.182 0.026 TOTAL 64.052 66.531 10.296 25.125 33.439 188.612 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.231 2.981 2.981 10.465 VIB. 13.531 13.531 13.530 0.043 0.043 0.006 TOTAL 15.309 15.901 2.461 6.005 7.992 45.079 ......DONE WITH HARMONIC NORMAL MODES..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE AT INPUT GEOMETRY ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 33019 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 65 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 58 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 69653 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 125 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 329 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 776 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 7967 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC =12194 II,JST,KST,LST = 18 1 1 1 NREC = 3 INTLOC =10308 II,JST,KST,LST = 19 1 1 1 NREC = 4 INTLOC =10907 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC =14321 II,JST,KST,LST = 21 1 1 1 NREC = 10 INTLOC = 9013 II,JST,KST,LST = 22 1 1 1 NREC = 17 INTLOC = 3880 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 566091 38 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 112.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1792741705 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 265 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 61545 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.774178759 -75.774178759 0.174833785 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.042451501 -0.268272742 0.038098128 0.038753618 3 2 0 -76.055705459 -0.013253958 0.018644360 0.010938190 4 3 0 -76.056928601 -0.001223142 0.002642980 0.001938975 5 4 0 -76.056958712 -0.000030111 0.000919964 0.000996364 6 5 0 -76.056964815 -0.000006103 0.000147991 0.000159150 7 6 0 -76.056965027 -0.000000212 0.000033740 0.000022348 8 7 0 -76.056965033 -0.000000006 0.000012697 0.000007480 9 8 0 -76.056965033 -0.000000001 0.000002352 0.000001394 10 9 0 -76.056965033 0.000000000 0.000000998 0.000000426 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569650333 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5556 -1.3455 -0.7069 -0.5793 -0.5047 A1 A1 B1 A1 B2 1 O 1 S 0.975875 -0.008544 0.000000 0.002170 0.000000 2 O 1 S -0.000606 0.504119 0.000000 0.180393 0.000000 3 O 1 S 0.043501 0.132174 0.000000 0.053982 0.000000 4 O 1 S 0.001211 0.283564 0.000000 0.279491 0.000000 5 O 1 X 0.000000 0.000000 0.282770 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.357145 7 O 1 Z -0.001901 -0.044758 0.000000 0.312211 0.000000 8 O 1 X 0.000000 0.000000 0.340544 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.444363 10 O 1 Z 0.001499 -0.064163 0.000000 0.381540 0.000000 11 O 1 X 0.000000 0.000000 0.160503 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.375518 13 O 1 Z 0.000149 -0.012470 0.000000 0.275270 0.000000 14 O 1 XX 0.000027 0.002705 0.000000 0.000016 0.000000 15 O 1 YY -0.000051 -0.003813 0.000000 0.005624 0.000000 16 O 1 ZZ 0.000024 0.001108 0.000000 -0.005641 0.000000 17 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 1 XZ 0.000000 0.000000 -0.013134 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.005246 20 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4 O 1 S 0.243674 0.000000 1.163186 0.000000 1.202145 5 O 1 X 0.000000 -0.619911 0.000000 0.000000 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 Z 0.032118 0.000000 0.225599 0.000000 0.192893 8 O 1 X 0.000000 1.714960 0.000000 0.000000 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 Z 0.015673 0.000000 -0.627901 0.000000 0.019229 11 O 1 X 0.000000 0.594966 0.000000 0.000000 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 1 Z -0.151403 0.000000 -0.731047 0.000000 -0.334197 14 O 1 XX 0.852251 0.000000 0.009231 0.000000 -0.861359 15 O 1 YY -0.022551 0.000000 0.832007 0.000000 0.814131 16 O 1 ZZ -0.829700 0.000000 -0.841238 0.000000 0.047227 17 O 1 XY 0.000000 0.000000 0.000000 0.284268 0.000000 18 O 1 XZ 0.000000 0.243046 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XX -0.124615 0.000000 -0.650912 0.000000 1.178640 21 O 1 YY -0.205159 0.000000 -0.558164 0.000000 -0.783067 22 O 1 ZZ 0.329774 0.000000 1.209077 0.000000 -0.395573 23 O 1 XY 0.000000 0.000000 0.000000 -1.125681 0.000000 24 O 1 XZ 0.000000 -0.802280 0.000000 0.000000 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 26 O 1 XXX 0.000000 1.094639 0.000000 0.000000 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.379166 0.000000 -0.693539 0.000000 0.516307 29 O 1 XXY 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 1 XXZ -0.710540 0.000000 0.658330 0.000000 -0.880186 31 O 1 YYX 0.000000 -0.863655 0.000000 0.000000 0.000000 32 O 1 YYZ 0.201836 0.000000 0.272151 0.000000 0.187487 33 O 1 ZZX 0.000000 -0.604957 0.000000 0.000000 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 1.278637 0.000000 36 H 2 S -0.340117 0.557436 0.169591 0.000000 -0.480245 37 H 2 S 0.164301 0.759111 -0.914744 0.000000 -0.246552 38 H 2 S -0.028653 0.000927 0.011851 0.000000 -0.087800 39 H 2 X -0.152688 0.195420 -0.098838 0.000000 0.055793 40 H 2 Y 0.000000 0.000000 0.000000 -0.501118 0.000000 41 H 2 Z -0.317051 0.534367 0.363699 0.000000 -0.268316 42 H 2 X 0.146856 -0.012838 -0.501898 0.000000 0.148037 43 H 2 Y 0.000000 0.000000 0.000000 -0.343696 0.000000 44 H 2 Z 0.281957 0.344667 0.013866 0.000000 -0.064877 45 H 2 XX 0.203891 -0.450555 -0.354216 0.000000 0.328792 46 H 2 YY -0.044778 -0.056747 0.085449 0.000000 -0.133481 47 H 2 ZZ -0.159113 0.507301 0.268767 0.000000 -0.195310 48 H 2 XY 0.000000 0.000000 0.000000 -0.518949 0.000000 49 H 2 XZ -0.001319 0.087379 0.163595 0.000000 0.217419 50 H 2 YZ 0.000000 0.000000 0.000000 -0.446105 0.000000 51 H 3 S -0.340117 -0.557436 0.169591 0.000000 -0.480245 52 H 3 S 0.164301 -0.759111 -0.914744 0.000000 -0.246552 53 H 3 S -0.028653 -0.000927 0.011851 0.000000 -0.087800 54 H 3 X 0.152688 0.195420 0.098838 0.000000 -0.055793 55 H 3 Y 0.000000 0.000000 0.000000 0.501118 0.000000 56 H 3 Z -0.317051 -0.534367 0.363699 0.000000 -0.268316 57 H 3 X -0.146856 -0.012838 0.501898 0.000000 -0.148037 58 H 3 Y 0.000000 0.000000 0.000000 0.343696 0.000000 59 H 3 Z 0.281957 -0.344667 0.013866 0.000000 -0.064877 60 H 3 XX 0.203891 0.450555 -0.354216 0.000000 0.328792 61 H 3 YY -0.044778 0.056747 0.085449 0.000000 -0.133481 62 H 3 ZZ -0.159113 -0.507301 0.268767 0.000000 -0.195310 63 H 3 XY 0.000000 0.000000 0.000000 -0.518949 0.000000 64 H 3 XZ 0.001319 0.087379 -0.163595 0.000000 -0.217419 65 H 3 YZ 0.000000 0.000000 0.000000 0.446105 0.000000 56 57 58 7.7943 8.2887 12.8421 B1 B1 A1 1 O 1 S 0.000000 0.000000 3.763618 2 O 1 S 0.000000 0.000000 5.867007 3 O 1 S 0.000000 0.000000 -2.640032 4 O 1 S 0.000000 0.000000 3.605549 5 O 1 X 0.488117 -0.383342 0.000000 6 O 1 Y 0.000000 0.000000 0.000000 7 O 1 Z 0.000000 0.000000 0.354779 8 O 1 X -1.073386 2.693140 0.000000 9 O 1 Y 0.000000 0.000000 0.000000 10 O 1 Z 0.000000 0.000000 -2.695299 11 O 1 X -0.707543 0.576555 0.000000 12 O 1 Y 0.000000 0.000000 0.000000 13 O 1 Z 0.000000 0.000000 -1.139340 14 O 1 XX 0.000000 0.000000 0.190175 15 O 1 YY 0.000000 0.000000 -0.259718 16 O 1 ZZ 0.000000 0.000000 0.069542 17 O 1 XY 0.000000 0.000000 0.000000 18 O 1 XZ -0.649048 -1.089756 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 20 O 1 XX 0.000000 0.000000 1.060687 21 O 1 YY 0.000000 0.000000 -0.977755 22 O 1 ZZ 0.000000 0.000000 -0.082932 23 O 1 XY 0.000000 0.000000 0.000000 24 O 1 XZ 1.702278 -0.856911 0.000000 25 O 1 YZ 0.000000 0.000000 0.000000 26 O 1 XXX 0.568992 -0.110605 0.000000 27 O 1 YYY 0.000000 0.000000 0.000000 28 O 1 ZZZ 0.000000 0.000000 0.401648 29 O 1 XXY 0.000000 0.000000 0.000000 30 O 1 XXZ 0.000000 0.000000 -0.864106 31 O 1 YYX 0.497806 -0.484665 0.000000 32 O 1 YYZ 0.000000 0.000000 0.325238 33 O 1 ZZX -1.261189 0.633057 0.000000 34 O 1 ZZY 0.000000 0.000000 0.000000 35 O 1 XYZ 0.000000 0.000000 0.000000 36 H 2 S -0.891961 0.515256 -0.535116 37 H 2 S -0.755639 2.112526 -3.587426 38 H 2 S -0.058795 -0.082729 0.094482 39 H 2 X -0.617435 0.866868 -0.806062 40 H 2 Y 0.000000 0.000000 0.000000 41 H 2 Z -0.098661 0.604906 -0.765557 42 H 2 X -0.143899 0.893593 -1.380382 43 H 2 Y 0.000000 0.000000 0.000000 44 H 2 Z -0.059021 0.603512 -1.182448 45 H 2 XX -0.195140 0.423293 -0.268377 46 H 2 YY -0.146659 -0.391938 0.429729 47 H 2 ZZ 0.341799 -0.031355 -0.161352 48 H 2 XY 0.000000 0.000000 0.000000 49 H 2 XZ 0.132557 0.550343 -0.799865 50 H 2 YZ 0.000000 0.000000 0.000000 51 H 3 S 0.891961 -0.515256 -0.535116 52 H 3 S 0.755639 -2.112526 -3.587426 53 H 3 S 0.058795 0.082729 0.094482 54 H 3 X -0.617435 0.866868 0.806062 55 H 3 Y 0.000000 0.000000 0.000000 56 H 3 Z 0.098661 -0.604906 -0.765557 57 H 3 X -0.143899 0.893593 1.380382 58 H 3 Y 0.000000 0.000000 0.000000 59 H 3 Z 0.059021 -0.603512 -1.182448 60 H 3 XX 0.195140 -0.423293 -0.268377 61 H 3 YY 0.146659 0.391938 0.429729 62 H 3 ZZ -0.341799 0.031355 -0.161352 63 H 3 XY 0.000000 0.000000 0.000000 64 H 3 XZ 0.132557 0.550343 0.799865 65 H 3 YZ 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 114.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 1 # OCCUPIED ORBITALS = 4 # MOLECULAR ORBITALS = 58 # BASIS FUNCTIONS = 65 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 184417 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 603328 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 139637 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 29991584 # OF WORDS USED = 603541 # OF ORBITALS/PASS = 4 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.31 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0569650333 E(1)= 0.0 E(2)= -0.2616927129 E(MP2)= -76.3186577462 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 0 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15 15546 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 108.33% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.0886969369 TWO ELECTRON ENERGY = 37.8524577331 NUCLEAR REPULSION ENERGY = 9.1792741705 ------------------ TOTAL ENERGY = -76.0569650333 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8524577331 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.0887909642 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741705 ------------------ TOTAL POTENTIAL ENERGY = -152.0570590605 TOTAL KINETIC ENERGY = 76.0000940273 VIRIAL RATIO (V/T) = 2.0007483018 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999442 1.628340 1.218741 1.709527 1.925308 2 0.000279 0.185830 0.390629 0.145237 0.037346 3 0.000279 0.185830 0.390629 0.145237 0.037346 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95079 1.56237 2 O 1 S 0.99866 0.52122 3 O 1 S 0.23020 0.35090 4 O 1 S 0.60110 0.24454 5 O 1 X 0.34287 0.27560 6 O 1 Y 0.50771 0.43634 7 O 1 Z 0.41093 0.34433 8 O 1 X 0.60476 0.31269 9 O 1 Y 0.83058 0.44751 10 O 1 Z 0.70507 0.38348 11 O 1 X 0.25800 0.26953 12 O 1 Y 0.58500 0.43076 13 O 1 Z 0.43524 0.37426 14 O 1 XX 0.00030 0.11748 15 O 1 YY 0.00037 0.12301 16 O 1 ZZ 0.00000 0.11763 17 O 1 XY 0.00221 0.00000 18 O 1 XZ 0.00023 0.00162 19 O 1 YZ 0.00000 0.00013 20 O 1 XX 0.00217 0.10925 21 O 1 YY 0.00199 0.11022 22 O 1 ZZ 0.00000 0.11372 23 O 1 XY 0.01062 0.00000 24 O 1 XZ 0.00166 0.01639 25 O 1 YZ 0.00000 0.00010 26 O 1 XXX 0.00025 0.16509 27 O 1 YYY 0.00049 0.23691 28 O 1 ZZZ 0.00002 0.19327 29 O 1 XXY 0.00001 0.10004 30 O 1 XXZ 0.00002 0.11311 31 O 1 YYX 0.00000 0.06733 32 O 1 YYZ 0.00011 0.08742 33 O 1 ZZX 0.00000 0.09426 34 O 1 ZZY 0.00000 0.10308 35 O 1 XYZ 0.00000 0.00000 36 H 2 S 0.25354 0.20407 37 H 2 S 0.37675 0.21403 38 H 2 S 0.04060 0.08622 39 H 2 X 0.00877 0.01683 40 H 2 Y 0.00423 0.00934 41 H 2 Z 0.00692 0.01459 42 H 2 X 0.01018 0.06242 43 H 2 Y 0.03013 0.08961 44 H 2 Z 0.02115 0.08457 45 H 2 XX 0.00130 0.10666 46 H 2 YY 0.00092 0.06419 47 H 2 ZZ 0.00196 0.09421 48 H 2 XY 0.00185 0.01496 49 H 2 XZ 0.00103 0.01786 50 H 2 YZ 0.00000 0.00865 51 H 3 S 0.25354 0.20407 52 H 3 S 0.37675 0.21403 53 H 3 S 0.04060 0.08622 54 H 3 X 0.00877 0.01683 55 H 3 Y 0.00423 0.00934 56 H 3 Z 0.00692 0.01459 57 H 3 X 0.01018 0.06242 58 H 3 Y 0.03013 0.08961 59 H 3 Z 0.02115 0.08457 60 H 3 XX 0.00130 0.10666 61 H 3 YY 0.00092 0.06419 62 H 3 ZZ 0.00196 0.09421 63 H 3 XY 0.00185 0.01496 64 H 3 XZ 0.00103 0.01786 65 H 3 YZ 0.00000 0.00865 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7808955 2 0.3502310 0.4507028 3 0.3502310 -0.0416126 0.4507028 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.481358 -0.481358 7.823600 0.176400 2 H 0.759321 0.240679 1.088200 -0.088200 3 H 0.759321 0.240679 1.088200 -0.088200 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.78075 4.68017 0.01955 0.00090 0.00000 8.481358 2 H 0.67089 0.08137 0.00706 0.00000 0.00000 0.759321 3 H 0.67089 0.08137 0.00706 0.00000 0.00000 0.759321 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.959 0.995 1 3 0.959 0.995 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.990 1.990 0.000 2 H 1.008 1.008 0.000 3 H 1.008 1.008 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.121788 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.042322 2.042322 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 109.38% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.040 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 2.767738E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 1.162302E-04 MAXIMUM Z-VECTOR ERROR= 4.594799E-05 MAXIMUM Z-VECTOR ERROR= 3.126503E-05 MAXIMUM Z-VECTOR ERROR= 2.139119E-06 MAXIMUM Z-VECTOR ERROR= 1.784989E-07 MAXIMUM Z-VECTOR ERROR= 7.048027E-08 MAXIMUM Z-VECTOR ERROR= 1.856329E-08 MAXIMUM Z-VECTOR ERROR= 1.498499E-09 MAXIMUM Z-VECTOR ERROR= 1.032590E-10 MAXIMUM Z-VECTOR ERROR= 7.878087E-12 ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.380 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.040 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.46 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 117.97% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9840 1.9674 1.9648 1.9641 0.0246 0.0226 0.0195 0.0114 0.0064 0.0064 0.0062 0.0055 0.0055 0.0011 0.0010 0.0008 0.0008 0.0008 0.0007 0.0006 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 THERE ARE 9.8804 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1196 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.8814232231 TWO ELECTRON ENERGY = 37.3834913063 NUCLEAR REPULSION ENERGY = 9.1792741705 ------------------ TOTAL ENERGY = -76.3186577462 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.3834913063 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2228740021 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1792741705 ------------------ TOTAL POTENTIAL ENERGY = -152.6601085252 TOTAL KINETIC ENERGY = 76.3414507790 VIRIAL RATIO (V/T) = 1.9997014331 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999442 1.628340 1.218741 1.709527 1.925308 2 0.000279 0.185830 0.390629 0.145237 0.037346 3 0.000279 0.185830 0.390629 0.145237 0.037346 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.95030 1.56236 2 O 1 S 0.98771 0.51894 3 O 1 S 0.23895 0.35363 4 O 1 S 0.59870 0.24404 5 O 1 X 0.36147 0.29163 6 O 1 Y 0.51022 0.43662 7 O 1 Z 0.42088 0.35210 8 O 1 X 0.59650 0.30755 9 O 1 Y 0.78757 0.43285 10 O 1 Z 0.67920 0.37198 11 O 1 X 0.24773 0.26365 12 O 1 Y 0.60229 0.44265 13 O 1 Z 0.44196 0.37622 14 O 1 XX 0.00186 0.11869 15 O 1 YY 0.00195 0.12391 16 O 1 ZZ 0.00163 0.11863 17 O 1 XY 0.00349 0.00170 18 O 1 XZ 0.00188 0.00299 19 O 1 YZ 0.00000 0.00188 20 O 1 XX 0.00565 0.11066 21 O 1 YY 0.00538 0.11145 22 O 1 ZZ 0.00371 0.11422 23 O 1 XY 0.01235 0.00314 24 O 1 XZ 0.00551 0.01935 25 O 1 YZ 0.00000 0.00334 26 O 1 XXX 0.00060 0.16229 27 O 1 YYY 0.00084 0.22751 28 O 1 ZZZ 0.00038 0.18683 29 O 1 XXY 0.00037 0.09682 30 O 1 XXZ 0.00038 0.10988 31 O 1 YYX 0.00036 0.06640 32 O 1 YYZ 0.00045 0.08465 33 O 1 ZZX 0.00000 0.09251 34 O 1 ZZY 0.00000 0.09965 35 O 1 XYZ 0.00000 0.00036 36 H 2 S 0.25342 0.20253 37 H 2 S 0.36728 0.21226 38 H 2 S 0.04639 0.08837 39 H 2 X 0.00848 0.01699 40 H 2 Y 0.00464 0.01020 41 H 2 Z 0.00694 0.01531 42 H 2 X 0.00915 0.06286 43 H 2 Y 0.03655 0.09478 44 H 2 Z 0.02507 0.08813 45 H 2 XX 0.00134 0.10529 46 H 2 YY 0.00094 0.06317 47 H 2 ZZ 0.00197 0.09291 48 H 2 XY 0.00168 0.01455 49 H 2 XZ 0.00102 0.01870 50 H 2 YZ 0.00000 0.00839 51 H 3 S 0.25342 0.20253 52 H 3 S 0.36728 0.21226 53 H 3 S 0.04639 0.08837 54 H 3 X 0.00848 0.01699 55 H 3 Y 0.00464 0.01020 56 H 3 Z 0.00694 0.01531 57 H 3 X 0.00915 0.06286 58 H 3 Y 0.03655 0.09478 59 H 3 Z 0.02507 0.08813 60 H 3 XX 0.00134 0.10529 61 H 3 YY 0.00094 0.06317 62 H 3 ZZ 0.00197 0.09291 63 H 3 XY 0.00168 0.01455 64 H 3 XZ 0.00102 0.01870 65 H 3 YZ 0.00000 0.00839 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8047338 2 0.3327615 0.4745259 3 0.3327615 -0.0424158 0.4745259 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.470257 -0.470257 7.811077 0.188923 2 H 0.764872 0.235128 1.094462 -0.094462 3 H 0.764872 0.235128 1.094462 -0.094462 S,P,D,F,G SHELL MULLIKEN POPULATIONS ATOM S P D F G TOTAL 1 O 3.77565 4.64782 0.04341 0.00337 0.00000 8.470257 2 H 0.66709 0.09083 0.00695 0.00000 0.00000 0.764872 3 H 0.66709 0.09083 0.00695 0.00000 0.00000 0.764872 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.959 0.959 1 3 0.959 0.959 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.276 1.919 0.357 2 H 1.032 0.974 0.058 3 H 1.032 0.974 0.058 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.121788 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.935602 1.935602 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.63% STARTING DIAGONAL POTENTIAL ON A GRID OF 12 POINTS FOR 3 NORMAL MODES VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 1 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469415670 -0.0000005350 0.2470751945 2 1.0 -1.7906967867 -0.0006500054 -1.1663170266 3 1.0 1.0504627160 -0.0006591422 -0.5784652088 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.63% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111808 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 107.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.818464687 -75.818464687 0.088862452 0.070578608 2 1 0 -75.863956239 -0.045491551 0.072306769 0.026941337 3 2 0 -75.867967554 -0.004011315 0.020072819 0.007465531 4 3 0 -75.868380814 -0.000413260 0.010354441 0.003554232 5 4 0 -75.868456671 -0.000075857 0.003875829 0.001464949 6 5 0 -75.868466047 -0.000009376 0.001375673 0.000608123 7 6 0 -75.868467354 -0.000001307 0.000652085 0.000133110 8 7 0 -75.868467489 -0.000000135 0.000229230 0.000049188 9 8 0 -75.868467504 -0.000000015 0.000031743 0.000021006 10 9 0 -75.868467506 -0.000000002 0.000007398 0.000006378 11 10 0 -75.868467506 0.000000000 0.000005286 0.000001507 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8684675060 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.37 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 97.73% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8684675060 E(1)= 0.0 E(2)= -0.2609951606 E(MP2)= -76.1294626665 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 4.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 105.73% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 100.52% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 2 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384067366 -0.0000004377 0.2471228179 2 1.0 -1.7239328006 -0.0005318226 -1.1132571812 3 1.0 1.1182867428 -0.0005392982 -0.6322875121 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 100.69% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110451 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 98.75% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.939207585 -75.939207585 0.019449554 0.019400163 2 1 0 -75.941057116 -0.001849531 0.003292362 0.002556613 3 2 0 -75.941169003 -0.000111888 0.001034951 0.001297499 4 3 0 -75.941184363 -0.000015360 0.000889553 0.000361472 5 4 0 -75.941185620 -0.000001257 0.000182345 0.000069447 6 5 0 -75.941185692 -0.000000072 0.000026534 0.000018504 7 6 0 -75.941185697 -0.000000005 0.000014873 0.000006691 8 7 0 -75.941185697 0.000000000 0.000002176 0.000001367 9 8 0 -75.941185697 0.000000000 0.000000732 0.000000287 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9411856970 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 101.36% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9411856970 E(1)= 0.0 E(2)= -0.2610976857 E(MP2)= -76.2022833827 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 100.75% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.62% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 3 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298719062 -0.0000003405 0.2471704413 2 1.0 -1.6571688146 -0.0004136398 -1.0601973358 3 1.0 1.1861107696 -0.0004194542 -0.6861098154 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.62% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108431 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 99.61% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.989881004 -75.989881004 0.015307044 0.016455654 2 1 0 -75.991559609 -0.001678605 0.002976385 0.002365201 3 2 0 -75.991662562 -0.000102953 0.000930231 0.001017975 4 3 0 -75.991673309 -0.000010747 0.000756890 0.000333614 5 4 0 -75.991674658 -0.000001349 0.000108309 0.000051642 6 5 0 -75.991674709 -0.000000051 0.000022744 0.000017695 7 6 0 -75.991674713 -0.000000004 0.000010122 0.000004871 8 7 0 -75.991674713 0.000000000 0.000001745 0.000001039 9 8 0 -75.991674713 0.000000000 0.000000690 0.000000222 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9916747132 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 11.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 101.07% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9916747132 E(1)= 0.0 E(2)= -0.2612609839 E(MP2)= -76.2529356971 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 11.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 100.68% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 100.67% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 4 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213370759 -0.0000002432 0.2472180647 2 1.0 -1.5904048285 -0.0002954570 -1.0071374904 3 1.0 1.2539347964 -0.0002996101 -0.7399321187 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 100.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104226 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 14.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 99.79% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023748592 -76.023748592 0.012767696 0.016423317 2 1 0 -76.025300770 -0.001552177 0.002794232 0.002496358 3 2 0 -76.025400087 -0.000099318 0.000745399 0.000765982 4 3 0 -76.025408158 -0.000008071 0.000608844 0.000355728 5 4 0 -76.025409343 -0.000001185 0.000076266 0.000076036 6 5 0 -76.025409382 -0.000000039 0.000023401 0.000014717 7 6 0 -76.025409386 -0.000000003 0.000006515 0.000003004 8 7 0 -76.025409386 0.000000000 0.000001556 0.000000764 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0254093857 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 100.13% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0254093857 E(1)= 0.0 E(2)= -0.2614339471 E(MP2)= -76.2868433329 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 15.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 99.87% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 100.58% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 5 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128022455 -0.0000001459 0.2472656881 2 1.0 -1.5236408425 -0.0001772742 -0.9540776450 3 1.0 1.3217588232 -0.0001797661 -0.7937544220 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 100.58% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2096144 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.044462757 -76.044462757 0.010570374 0.014310595 2 1 0 -76.045925455 -0.001462699 0.003081995 0.002661531 3 2 0 -76.046023583 -0.000098128 0.000773678 0.000704347 4 3 0 -76.046030551 -0.000006968 0.000446930 0.000264389 5 4 0 -76.046031316 -0.000000764 0.000081556 0.000094267 6 5 0 -76.046031383 -0.000000068 0.000023754 0.000013294 7 6 0 -76.046031386 -0.000000003 0.000007594 0.000003289 8 7 0 -76.046031386 0.000000000 0.000001231 0.000000585 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0460313863 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 100.21% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0460313863 E(1)= 0.0 E(2)= -0.2615789998 E(MP2)= -76.3076103862 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 6 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042674152 -0.0000000486 0.2473133115 2 1.0 -1.4568768564 -0.0000590914 -0.9010177996 3 1.0 1.3895828500 -0.0000599220 -0.8475767253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2076730 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 21.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 99.49% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054270831 -76.054270831 0.010739837 0.014521668 2 1 0 -76.055677621 -0.001406790 0.003301788 0.002812488 3 2 0 -76.055775468 -0.000097847 0.000818266 0.000726866 4 3 0 -76.055782146 -0.000006679 0.000259646 0.000241661 5 4 0 -76.055782635 -0.000000488 0.000069856 0.000092798 6 5 0 -76.055782691 -0.000000056 0.000025460 0.000018211 7 6 0 -76.055782694 -0.000000003 0.000007613 0.000003253 8 7 0 -76.055782694 0.000000000 0.000001118 0.000000572 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0557826944 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 22.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.7 SECONDS, CPU UTILIZATION IS 99.60% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0557826944 E(1)= 0.0 E(2)= -0.2616710596 E(MP2)= -76.3174537540 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 23.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 100.82% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 24.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 100.73% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 7 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042674152 0.0000000486 0.2473609349 2 1.0 -1.3901128703 0.0000590914 -0.8479579542 3 1.0 1.4574068768 0.0000599220 -0.9013990286 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 24.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 100.73% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2076675 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 25.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 100.28% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054271037 -76.054271037 0.011159193 0.014501160 2 1 0 -76.055654530 -0.001383493 0.003413625 0.002901757 3 2 0 -76.055752200 -0.000097670 0.000855324 0.000736783 4 3 0 -76.055758942 -0.000006742 0.000237473 0.000239589 5 4 0 -76.055759409 -0.000000467 0.000061340 0.000043833 6 5 0 -76.055759428 -0.000000019 0.000021219 0.000013166 7 6 0 -76.055759430 -0.000000002 0.000004301 0.000005886 8 7 0 -76.055759430 0.000000000 0.000001795 0.000000914 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0557594301 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 26.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 100.34% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0557594301 E(1)= 0.0 E(2)= -0.2616972234 E(MP2)= -76.3174566534 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 26.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.9 SECONDS, CPU UTILIZATION IS 100.19% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 28.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 100.11% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 8 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128022455 0.0000001459 0.2474085583 2 1.0 -1.3233488843 0.0001772742 -0.7948981088 3 1.0 1.5252309035 0.0001797661 -0.9552213319 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 28.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.5 SECONDS, CPU UTILIZATION IS 100.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2096020 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 29.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 99.76% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.044535900 -76.044535900 0.010681278 0.014378286 2 1 0 -76.045928645 -0.001392745 0.003373353 0.002901828 3 2 0 -76.046025915 -0.000097269 0.000890872 0.000727515 4 3 0 -76.046032926 -0.000007011 0.000258801 0.000237433 5 4 0 -76.046033471 -0.000000545 0.000102810 0.000131956 6 5 0 -76.046033546 -0.000000075 0.000026957 0.000018965 7 6 0 -76.046033550 -0.000000004 0.000009246 0.000004549 8 7 0 -76.046033550 0.000000000 0.000001794 0.000000835 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0460335503 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 30.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.1 SECONDS, CPU UTILIZATION IS 99.87% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0460335503 E(1)= 0.0 E(2)= -0.2616568717 E(MP2)= -76.3076904220 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 30.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.7 SECONDS, CPU UTILIZATION IS 99.71% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 32.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 99.75% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 9 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213370759 0.0000002432 0.2474561817 2 1.0 -1.2565848982 0.0002954570 -0.7418382634 3 1.0 1.5930549303 0.0002996101 -1.0090436351 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 32.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 99.75% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104154 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 32.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.6 SECONDS, CPU UTILIZATION IS 100.40% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024125191 -76.024125191 0.010378408 0.014178056 2 1 0 -76.025559567 -0.001434376 0.003146460 0.002820565 3 2 0 -76.025656415 -0.000096848 0.000949206 0.000701721 4 3 0 -76.025663936 -0.000007521 0.000275203 0.000262382 5 4 0 -76.025664771 -0.000000835 0.000132918 0.000129361 6 5 0 -76.025664855 -0.000000084 0.000035884 0.000023780 7 6 0 -76.025664861 -0.000000006 0.000007640 0.000005165 8 7 0 -76.025664861 0.000000000 0.000002947 0.000001619 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0256648614 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 33.8 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.6 SECONDS, CPU UTILIZATION IS 100.51% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0256648614 E(1)= 0.0 E(2)= -0.2615617377 E(MP2)= -76.2872265991 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 34.4 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.2 SECONDS, CPU UTILIZATION IS 100.35% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 36.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.2 SECONDS, CPU UTILIZATION IS 99.83% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 10 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298719062 0.0000003405 0.2475038051 2 1.0 -1.1898209121 0.0004136398 -0.6887784180 3 1.0 1.6608789571 0.0004194542 -1.0628659384 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 36.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.2 SECONDS, CPU UTILIZATION IS 99.83% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108285 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 36.6 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 100.41% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.990990294 -75.990990294 0.012475364 0.015433702 2 1 0 -75.992498544 -0.001508250 0.002749909 0.002698569 3 2 0 -75.992595573 -0.000097028 0.001003644 0.000722577 4 3 0 -75.992604107 -0.000008535 0.000363131 0.000359884 5 4 0 -75.992605338 -0.000001231 0.000144255 0.000092101 6 5 0 -75.992605406 -0.000000068 0.000040027 0.000030170 7 6 0 -75.992605414 -0.000000008 0.000007467 0.000003932 8 7 0 -75.992605414 0.000000000 0.000004193 0.000001651 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9926054139 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 37.6 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.8 SECONDS, CPU UTILIZATION IS 99.66% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9926054139 E(1)= 0.0 E(2)= -0.2614358604 E(MP2)= -76.2540412743 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 38.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.1 SECONDS, CPU UTILIZATION IS 100.39% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 40.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.0 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 11 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384067366 0.0000004377 0.2475514285 2 1.0 -1.1230569261 0.0005318226 -0.6357185726 3 1.0 1.7287029839 0.0005392982 -1.1166882417 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 40.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.0 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110341 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 40.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.3 SECONDS, CPU UTILIZATION IS 100.45% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.941752288 -75.941752288 0.014832068 0.017653718 2 1 0 -75.943367322 -0.001615034 0.002630583 0.002587873 3 2 0 -75.943466569 -0.000099247 0.001183475 0.000942773 4 3 0 -75.943477160 -0.000010591 0.000452406 0.000408706 5 4 0 -75.943478605 -0.000001445 0.000148562 0.000075417 6 5 0 -75.943478688 -0.000000083 0.000044951 0.000031332 7 6 0 -75.943478697 -0.000000009 0.000007444 0.000006079 8 7 0 -75.943478698 -0.000000001 0.000004551 0.000001743 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9434786980 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 41.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.6 SECONDS, CPU UTILIZATION IS 99.76% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9434786980 E(1)= 0.0 E(2)= -0.2613156718 E(MP2)= -76.2047943698 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 42.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 99.69% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 43.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.8 SECONDS, CPU UTILIZATION IS 99.70% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 12 ALONG MODE 9 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469415670 0.0000005350 0.2475990519 2 1.0 -1.0562929400 0.0006500054 -0.5826587272 3 1.0 1.7965270107 0.0006591422 -1.1705105450 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 43.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.8 SECONDS, CPU UTILIZATION IS 99.70% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111646 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 44.3 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.2 SECONDS, CPU UTILIZATION IS 100.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.871313675 -75.871313675 0.017409197 0.018822939 2 1 0 -75.873071635 -0.001757960 0.003449903 0.002535229 3 2 0 -75.873177685 -0.000106050 0.001291862 0.001205527 4 3 0 -75.873191758 -0.000014073 0.000503500 0.000314689 5 4 0 -75.873193183 -0.000001425 0.000159916 0.000088549 6 5 0 -75.873193294 -0.000000112 0.000045679 0.000029092 7 6 0 -75.873193305 -0.000000010 0.000009838 0.000008746 8 7 0 -75.873193305 -0.000000001 0.000004488 0.000002023 9 8 0 -75.873193306 0.000000000 0.000001323 0.000000585 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8731933055 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 45.4 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 45.4 SECONDS, CPU UTILIZATION IS 99.85% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8731933055 E(1)= 0.0 E(2)= -0.2612509089 E(MP2)= -76.1344442145 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 46.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.1 SECONDS, CPU UTILIZATION IS 99.78% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.76 TOTAL CPU TIME = 47.7 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 100.13% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 1 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000572584 0.0000774367 0.2818476911 2 1.0 -1.8298946314 -0.0006670621 -1.1533832786 3 1.0 1.8239088034 0.0006564703 -1.1486307670 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 47.7 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 100.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2095401 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 48.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.3 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.845171867 -75.845171867 0.090876441 0.162597531 2 1 0 -75.938450002 -0.093278135 0.042649845 0.054846952 3 2 0 -75.953002739 -0.014552737 0.014317738 0.026790492 4 3 0 -75.955121659 -0.002118920 0.016081617 0.013105809 5 4 0 -75.955541384 -0.000419725 0.007628435 0.003615563 6 5 0 -75.955606005 -0.000064621 0.002820421 0.001477156 7 6 0 -75.955618820 -0.000012815 0.000745175 0.000907635 8 7 0 -75.955621828 -0.000003007 0.000342543 0.000594142 9 8 0 -75.955622583 -0.000000756 0.000244251 0.000171874 10 9 0 -75.955622720 -0.000000137 0.000061513 0.000082334 11 10 0 -75.955622734 -0.000000014 0.000007858 0.000028838 12 11 0 -75.955622735 -0.000000001 0.000005695 0.000007632 13 12 0 -75.955622736 0.000000000 0.000003536 0.000002306 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9556227356 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.61 TOTAL CPU TIME = 49.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.9 SECONDS, CPU UTILIZATION IS 99.92% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9556227356 E(1)= 0.0 E(2)= -0.2831584686 E(MP2)= -76.2387812042 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 50.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.6 SECONDS, CPU UTILIZATION IS 99.86% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 52.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.2 SECONDS, CPU UTILIZATION IS 100.10% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 2 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000468478 0.0000633573 0.2755730424 2 1.0 -1.7560037645 -0.0005457780 -1.1026750238 3 1.0 1.7511062688 0.0005371120 -1.0987866051 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 52.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.2 SECONDS, CPU UTILIZATION IS 100.10% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098275 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 52.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.8 SECONDS, CPU UTILIZATION IS 99.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.980021047 -75.980021047 0.006038191 0.010686914 2 1 0 -75.980715338 -0.000694292 0.004639699 0.005369401 3 2 0 -75.980827920 -0.000112582 0.001066583 0.001645145 4 3 0 -75.980845551 -0.000017632 0.000523484 0.000386766 5 4 0 -75.980847108 -0.000001557 0.000189410 0.000117456 6 5 0 -75.980847276 -0.000000168 0.000040719 0.000035259 7 6 0 -75.980847287 -0.000000011 0.000015743 0.000009012 8 7 0 -75.980847288 -0.000000001 0.000005215 0.000003949 9 8 0 -75.980847288 0.000000000 0.000000994 0.000000860 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9808472877 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 53.9 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.8 SECONDS, CPU UTILIZATION IS 100.19% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9808472877 E(1)= 0.0 E(2)= -0.2789623867 E(MP2)= -76.2598096743 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 54.5 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.4 SECONDS, CPU UTILIZATION IS 100.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 56.0 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.0 SECONDS, CPU UTILIZATION IS 100.09% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 3 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000364372 0.0000492779 0.2692983937 2 1.0 -1.6821128976 -0.0004244940 -1.0519667689 3 1.0 1.6783037343 0.0004177538 -1.0489424433 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 56.0 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.0 SECONDS, CPU UTILIZATION IS 100.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2099242 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 56.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.003536628 -76.003536628 0.006094480 0.012676743 2 1 0 -76.004319871 -0.000783243 0.004656368 0.005544014 3 2 0 -76.004438685 -0.000118814 0.000987513 0.001711174 4 3 0 -76.004456243 -0.000017558 0.000505845 0.000375075 5 4 0 -76.004457693 -0.000001450 0.000175125 0.000114945 6 5 0 -76.004457828 -0.000000136 0.000035421 0.000028489 7 6 0 -76.004457836 -0.000000008 0.000011257 0.000007036 8 7 0 -76.004457837 -0.000000001 0.000003746 0.000002923 9 8 0 -76.004457837 0.000000000 0.000000860 0.000000666 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0044578370 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 57.7 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 100.17% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0044578370 E(1)= 0.0 E(2)= -0.2749020560 E(MP2)= -76.2793598930 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 58.3 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.2 SECONDS, CPU UTILIZATION IS 100.12% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 59.9 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.8 SECONDS, CPU UTILIZATION IS 100.10% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 4 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000260265 0.0000351985 0.2630237450 2 1.0 -1.6082220307 -0.0003032100 -1.0012585141 3 1.0 1.6055011997 0.0002983956 -0.9990982815 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 59.9 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.8 SECONDS, CPU UTILIZATION IS 100.10% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098494 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 60.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.5 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024454719 -76.024454719 0.006709295 0.014649044 2 1 0 -76.025339346 -0.000884627 0.004658731 0.005690249 3 2 0 -76.025463277 -0.000123932 0.000834078 0.001743501 4 3 0 -76.025480755 -0.000017477 0.000481217 0.000361952 5 4 0 -76.025482086 -0.000001332 0.000163171 0.000111535 6 5 0 -76.025482198 -0.000000112 0.000034374 0.000024179 7 6 0 -76.025482204 -0.000000006 0.000007816 0.000005925 8 7 0 -76.025482204 0.000000000 0.000002578 0.000002062 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0254822039 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 61.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0254822039 E(1)= 0.0 E(2)= -0.2709698979 E(MP2)= -76.2964521018 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 62.0 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 62.1 SECONDS, CPU UTILIZATION IS 99.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 63.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 63.7 SECONDS, CPU UTILIZATION IS 99.91% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 5 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000156159 0.0000211191 0.2567490963 2 1.0 -1.5343311637 -0.0001819260 -0.9505502592 3 1.0 1.5326986652 0.0001790373 -0.9492541197 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 63.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 63.7 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094139 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 64.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 64.0 SECONDS, CPU UTILIZATION IS 100.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041460495 -76.041460495 0.007317849 0.015995921 2 1 0 -76.042463488 -0.001002993 0.004689162 0.005783277 3 2 0 -76.042590795 -0.000127308 0.001061708 0.001702765 4 3 0 -76.042608249 -0.000017454 0.000450918 0.000348354 5 4 0 -76.042609460 -0.000001212 0.000153302 0.000107261 6 5 0 -76.042609553 -0.000000093 0.000040604 0.000021256 7 6 0 -76.042609558 -0.000000004 0.000008540 0.000005085 8 7 0 -76.042609558 0.000000000 0.000001769 0.000001384 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0426095580 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 65.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.3 SECONDS, CPU UTILIZATION IS 99.80% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0426095580 E(1)= 0.0 E(2)= -0.2671624881 E(MP2)= -76.3097720462 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 65.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 65.6 SECONDS, CPU UTILIZATION IS 100.21% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 67.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 100.19% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 6 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000052053 0.0000070397 0.2504744476 2 1.0 -1.4604402968 -0.0000606420 -0.8998420043 3 1.0 1.4598961306 0.0000596791 -0.8994099578 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 67.3 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.2 SECONDS, CPU UTILIZATION IS 100.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2083866 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 67.9 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 67.8 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.052781456 -76.052781456 0.007902410 0.016622884 2 1 0 -76.053925560 -0.001144105 0.004730211 0.005799677 3 2 0 -76.054054351 -0.000128791 0.001273483 0.001606670 4 3 0 -76.054071842 -0.000017491 0.000417077 0.000334707 5 4 0 -76.054072938 -0.000001096 0.000144430 0.000101638 6 5 0 -76.054073017 -0.000000079 0.000045204 0.000018477 7 6 0 -76.054073020 -0.000000003 0.000011143 0.000004303 8 7 0 -76.054073020 0.000000000 0.000001349 0.000000883 9 8 0 -76.054073020 0.000000000 0.000000555 0.000000219 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0540730204 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 69.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 69.1 SECONDS, CPU UTILIZATION IS 99.80% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0540730204 E(1)= 0.0 E(2)= -0.2634824783 E(MP2)= -76.3175554987 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 69.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 69.4 SECONDS, CPU UTILIZATION IS 100.20% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.46 TOTAL CPU TIME = 71.0 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.0 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 7 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000052053 -0.0000070397 0.2441997989 2 1.0 -1.3865494299 0.0000606420 -0.8491337495 3 1.0 1.3870935961 -0.0000596791 -0.8495657960 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 71.0 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2085593 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 71.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.7 SECONDS, CPU UTILIZATION IS 99.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.056024786 -76.056024786 0.008459451 0.017073018 2 1 0 -76.057339255 -0.001314469 0.004727977 0.005727732 3 2 0 -76.057468136 -0.000128881 0.001452400 0.001509407 4 3 0 -76.057485657 -0.000017520 0.000382143 0.000321287 5 4 0 -76.057486647 -0.000000990 0.000135539 0.000094225 6 5 0 -76.057486714 -0.000000067 0.000047103 0.000015680 7 6 0 -76.057486717 -0.000000003 0.000012962 0.000003786 8 7 0 -76.057486717 0.000000000 0.000000992 0.000000534 9 8 0 -76.057486717 0.000000000 0.000000491 0.000000121 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0574867169 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 72.7 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.6 SECONDS, CPU UTILIZATION IS 100.07% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0574867169 E(1)= 0.0 E(2)= -0.2599383517 E(MP2)= -76.3174250686 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 73.3 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 74.9 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 74.9 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 8 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000156159 -0.0000211191 0.2379251502 2 1.0 -1.3126585630 0.0001819260 -0.7984254946 3 1.0 1.3142910615 -0.0001790373 -0.7997216342 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 74.9 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 74.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102626 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 75.4 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 75.5 SECONDS, CPU UTILIZATION IS 99.84% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.047951996 -76.047951996 0.009612183 0.017678091 2 1 0 -76.049472845 -0.001520849 0.004640598 0.005586458 3 2 0 -76.049601733 -0.000128888 0.001590742 0.001433901 4 3 0 -76.049619187 -0.000017454 0.000407140 0.000308444 5 4 0 -76.049620084 -0.000000898 0.000126328 0.000085172 6 5 0 -76.049620141 -0.000000057 0.000045895 0.000013388 7 6 0 -76.049620143 -0.000000002 0.000013801 0.000003812 8 7 0 -76.049620144 0.000000000 0.000000692 0.000000411 9 8 0 -76.049620144 0.000000000 0.000000325 0.000000083 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0496201435 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 76.5 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 76.5 SECONDS, CPU UTILIZATION IS 100.04% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0496201435 E(1)= 0.0 E(2)= -0.2565428686 E(MP2)= -76.3061630121 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 77.1 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.1 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 78.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 78.7 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 9 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000260265 -0.0000351985 0.2316505015 2 1.0 -1.2387676960 0.0003032100 -0.7477172398 3 1.0 1.2414885270 -0.0002983956 -0.7498774723 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 78.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 78.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109894 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 79.2 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.4 SECONDS, CPU UTILIZATION IS 99.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024166085 -76.024166085 0.011186326 0.018533546 2 1 0 -76.025935501 -0.001769416 0.004518553 0.005437563 3 2 0 -76.026066489 -0.000130987 0.001691092 0.001389729 4 3 0 -76.026083785 -0.000017296 0.000485468 0.000297100 5 4 0 -76.026084606 -0.000000821 0.000117496 0.000075468 6 5 0 -76.026084654 -0.000000049 0.000042539 0.000011886 7 6 0 -76.026084656 -0.000000002 0.000013944 0.000003617 8 7 0 -76.026084656 0.000000000 0.000000645 0.000000355 9 8 0 -76.026084656 0.000000000 0.000000216 0.000000059 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0260846564 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 80.4 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.3 SECONDS, CPU UTILIZATION IS 100.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0260846564 E(1)= 0.0 E(2)= -0.2533109605 E(MP2)= -76.2793956168 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 81.0 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 81.0 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 82.5 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 82.6 SECONDS, CPU UTILIZATION IS 99.87% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 10 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000364372 -0.0000492779 0.2253758528 2 1.0 -1.1648768291 0.0004244940 -0.6970089849 3 1.0 1.1686859925 -0.0004177538 -0.7000333105 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 82.5 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 82.6 SECONDS, CPU UTILIZATION IS 99.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113330 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 83.0 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 82.9 SECONDS, CPU UTILIZATION IS 100.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978669893 -75.978669893 0.014106001 0.019644443 2 1 0 -75.980735543 -0.002065650 0.004499748 0.005349499 3 2 0 -75.980872786 -0.000137243 0.001872890 0.001382053 4 3 0 -75.980889920 -0.000017134 0.000530842 0.000288341 5 4 0 -75.980890685 -0.000000765 0.000110541 0.000066539 6 5 0 -75.980890727 -0.000000042 0.000036556 0.000010003 7 6 0 -75.980890728 -0.000000001 0.000013243 0.000003276 8 7 0 -75.980890729 0.000000000 0.000000791 0.000000317 9 8 0 -75.980890729 0.000000000 0.000000166 0.000000059 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9808907285 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 84.1 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.2 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9808907285 E(1)= 0.0 E(2)= -0.2502577774 E(MP2)= -76.2311485059 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 84.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.8 SECONDS, CPU UTILIZATION IS 99.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 86.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 86.1 SECONDS, CPU UTILIZATION IS 100.14% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 11 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000468478 -0.0000633573 0.2191012040 2 1.0 -1.0909859622 0.0005457780 -0.6463007300 3 1.0 1.0958834579 -0.0005371120 -0.6501891487 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 86.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 86.1 SECONDS, CPU UTILIZATION IS 100.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114881 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 86.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 86.7 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.903226507 -75.903226507 0.017268319 0.020919333 2 1 0 -75.905640626 -0.002414119 0.004488820 0.005370333 3 2 0 -75.905790183 -0.000149556 0.002367166 0.001412168 4 3 0 -75.905807296 -0.000017113 0.000568740 0.000283584 5 4 0 -75.905808034 -0.000000738 0.000106925 0.000062827 6 5 0 -75.905808072 -0.000000039 0.000029635 0.000009278 7 6 0 -75.905808074 -0.000000001 0.000011992 0.000002892 8 7 0 -75.905808074 0.000000000 0.000000920 0.000000310 9 8 0 -75.905808074 0.000000000 0.000000121 0.000000061 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9058080736 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 87.9 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 87.7 SECONDS, CPU UTILIZATION IS 100.21% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9058080736 E(1)= 0.0 E(2)= -0.2473980968 E(MP2)= -76.1532061704 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 88.5 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 88.3 SECONDS, CPU UTILIZATION IS 100.16% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 89.9 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.9 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 12 ALONG MODE 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000572584 -0.0000774367 0.2128265553 2 1.0 -1.0170950953 0.0006670621 -0.5955924752 3 1.0 1.0230809234 -0.0006564703 -0.6003449869 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 89.9 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 89.9 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115566 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 90.5 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 90.6 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.786414302 -75.786414302 0.021072349 0.022102798 2 1 0 -75.789234104 -0.002819801 0.006716082 0.005527965 3 2 0 -75.789404726 -0.000170622 0.002936998 0.001482086 4 3 0 -75.789422125 -0.000017399 0.000603454 0.000284062 5 4 0 -75.789422870 -0.000000745 0.000106888 0.000064050 6 5 0 -75.789422907 -0.000000037 0.000023039 0.000009330 7 6 0 -75.789422908 -0.000000001 0.000010539 0.000002514 8 7 0 -75.789422908 0.000000000 0.000000942 0.000000297 9 8 0 -75.789422908 0.000000000 0.000000143 0.000000059 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7894229083 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 91.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 91.5 SECONDS, CPU UTILIZATION IS 100.10% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7894229083 E(1)= 0.0 E(2)= -0.2447485525 E(MP2)= -76.0341714608 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 92.2 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.2 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 93.7 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 93.8 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 1 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007499149 0.0001602071 0.3210811912 2 1.0 -0.9771457208 -0.0002339690 -1.4538963642 3 1.0 0.9759993362 0.0002318765 -1.4530010057 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 93.7 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 93.8 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107932 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 94.2 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 94.1 SECONDS, CPU UTILIZATION IS 100.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.737043158 -75.737043158 0.106475148 0.317698869 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.953460584 -0.216417426 0.061182626 0.045679139 3 2 0 -75.969561208 -0.016100623 0.025784557 0.030730528 4 3 0 -75.975262627 -0.005701419 0.006792893 0.005030696 5 4 0 -75.975682055 -0.000419428 0.003335394 0.002613258 6 5 0 -75.975745335 -0.000063280 0.000650264 0.000683272 7 6 0 -75.975747672 -0.000002337 0.000181366 0.000132574 8 7 0 -75.975747826 -0.000000154 0.000053903 0.000051880 9 8 0 -75.975747837 -0.000000011 0.000010629 0.000011074 10 9 0 -75.975747837 -0.000000001 0.000001855 0.000001894 11 10 0 -75.975747837 0.000000000 0.000000160 0.000000158 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9757478373 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.38 TOTAL CPU TIME = 95.6 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 95.7 SECONDS, CPU UTILIZATION IS 99.92% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9757478373 E(1)= 0.0 E(2)= -0.2764385509 E(MP2)= -76.2521863882 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 96.2 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 96.3 SECONDS, CPU UTILIZATION IS 99.89% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 97.8 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.9 SECONDS, CPU UTILIZATION IS 99.88% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 2 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006135668 0.0001310785 0.3076731788 2 1.0 -1.0583001104 -0.0001914292 -1.3485493665 3 1.0 1.0573621593 0.0001897172 -1.3478168005 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 97.8 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.9 SECONDS, CPU UTILIZATION IS 99.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105443 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 98.3 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 98.2 SECONDS, CPU UTILIZATION IS 100.10% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.997070409 -75.997070409 0.011959589 0.020019744 2 1 0 -75.999668336 -0.002597927 0.011358156 0.008072059 3 2 0 -76.000125697 -0.000457361 0.002145849 0.003697802 4 3 0 -76.000199759 -0.000074062 0.001137423 0.000647351 5 4 0 -76.000206357 -0.000006597 0.000451388 0.000223699 6 5 0 -76.000206806 -0.000000449 0.000045952 0.000044384 7 6 0 -76.000206818 -0.000000013 0.000018384 0.000007496 8 7 0 -76.000206819 -0.000000001 0.000005892 0.000002532 9 8 0 -76.000206819 0.000000000 0.000000649 0.000000588 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0002068191 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 99.5 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 99.5 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0002068191 E(1)= 0.0 E(2)= -0.2739990090 E(MP2)= -76.2742058281 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 100.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 101.7 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 101.8 SECONDS, CPU UTILIZATION IS 99.90% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 3 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004772186 0.0001019500 0.2942651665 2 1.0 -1.1394544999 -0.0001488893 -1.2432023688 3 1.0 1.1387249824 0.0001475578 -1.2426325953 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 101.7 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 101.8 SECONDS, CPU UTILIZATION IS 99.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101345 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 102.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 102.1 SECONDS, CPU UTILIZATION IS 100.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.018919802 -76.018919802 0.010704131 0.019737109 2 1 0 -76.020987333 -0.002067531 0.009090567 0.006582540 3 2 0 -76.021265331 -0.000277998 0.001129192 0.002967927 4 3 0 -76.021313797 -0.000048466 0.000736740 0.000489869 5 4 0 -76.021317226 -0.000003429 0.000431168 0.000170952 6 5 0 -76.021317568 -0.000000342 0.000039117 0.000038748 7 6 0 -76.021317575 -0.000000007 0.000015260 0.000006895 8 7 0 -76.021317575 0.000000000 0.000004767 0.000001608 9 8 0 -76.021317575 0.000000000 0.000000635 0.000000413 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0213175753 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 103.3 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.4 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0213175753 E(1)= 0.0 E(2)= -0.2706743013 E(MP2)= -76.2919918766 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 103.9 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.0 SECONDS, CPU UTILIZATION IS 99.91% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 105.5 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 105.6 SECONDS, CPU UTILIZATION IS 99.91% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 4 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003408704 0.0000728214 0.2808571541 2 1.0 -1.2206088895 -0.0001063495 -1.1378553711 3 1.0 1.2200878055 0.0001053984 -1.1374483900 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 105.5 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 105.6 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2093190 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 106.0 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 105.9 SECONDS, CPU UTILIZATION IS 100.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.036078005 -76.036078005 0.010421105 0.018600887 2 1 0 -76.037729986 -0.001651982 0.007462766 0.005146198 3 2 0 -76.037898567 -0.000168581 0.000984392 0.002297899 4 3 0 -76.037929733 -0.000031166 0.000512306 0.000363878 5 4 0 -76.037931320 -0.000001587 0.000380606 0.000120215 6 5 0 -76.037931534 -0.000000214 0.000031940 0.000029042 7 6 0 -76.037931538 -0.000000004 0.000014559 0.000005514 8 7 0 -76.037931538 0.000000000 0.000003742 0.000000938 9 8 0 -76.037931538 0.000000000 0.000000629 0.000000246 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0379315381 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 107.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 107.2 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0379315381 E(1)= 0.0 E(2)= -0.2673464938 E(MP2)= -76.3052780319 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 107.8 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 107.8 SECONDS, CPU UTILIZATION IS 99.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 109.4 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.4 SECONDS, CPU UTILIZATION IS 99.92% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 5 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002045223 0.0000436928 0.2674491418 2 1.0 -1.3017632790 -0.0000638097 -1.0325083734 3 1.0 1.3014506287 0.0000632391 -1.0322641848 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 109.4 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.4 SECONDS, CPU UTILIZATION IS 99.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2085560 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 109.9 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.8 SECONDS, CPU UTILIZATION IS 100.10% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.047973599 -76.047973599 0.010506819 0.016682804 2 1 0 -76.049316343 -0.001342744 0.006344813 0.003847818 3 2 0 -76.049424657 -0.000108314 0.000938878 0.001695137 4 3 0 -76.049443920 -0.000019263 0.000426718 0.000282327 5 4 0 -76.049444682 -0.000000762 0.000325102 0.000106462 6 5 0 -76.049444798 -0.000000116 0.000025860 0.000021012 7 6 0 -76.049444800 -0.000000002 0.000014897 0.000005299 8 7 0 -76.049444800 0.000000000 0.000003416 0.000000565 9 8 0 -76.049444800 0.000000000 0.000000705 0.000000150 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0494448001 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 111.0 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.0 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0494448001 E(1)= 0.0 E(2)= -0.2645134721 E(MP2)= -76.3139582722 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 111.6 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 111.7 SECONDS, CPU UTILIZATION IS 99.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 113.2 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 113.3 SECONDS, CPU UTILIZATION IS 99.90% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 6 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000681741 0.0000145643 0.2540411294 2 1.0 -1.3829176686 -0.0000212699 -0.9271613758 3 1.0 1.3828134518 0.0000210797 -0.9270799795 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 113.2 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 113.3 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2071047 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 113.7 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 113.6 SECONDS, CPU UTILIZATION IS 100.10% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054510265 -76.054510265 0.011706496 0.014146376 2 1 0 -76.055636653 -0.001126388 0.005785903 0.002721949 3 2 0 -76.055716857 -0.000080205 0.000760464 0.001147101 4 3 0 -76.055726500 -0.000009642 0.000350839 0.000373511 5 4 0 -76.055727163 -0.000000663 0.000254411 0.000094328 6 5 0 -76.055727228 -0.000000065 0.000045351 0.000020514 7 6 0 -76.055727232 -0.000000004 0.000011922 0.000005817 8 7 0 -76.055727232 0.000000000 0.000005760 0.000001064 9 8 0 -76.055727232 0.000000000 0.000000968 0.000000192 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0557272324 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 114.8 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 114.9 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0557272324 E(1)= 0.0 E(2)= -0.2624243921 E(MP2)= -76.3181516245 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 115.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 115.5 SECONDS, CPU UTILIZATION IS 99.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.46 TOTAL CPU TIME = 116.9 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.8 SECONDS, CPU UTILIZATION IS 100.06% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 7 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000681741 -0.0000145643 0.2406331170 2 1.0 -1.4640720581 0.0000212699 -0.8218143781 3 1.0 1.4641762749 -0.0000210797 -0.8218957743 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 116.9 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 116.8 SECONDS, CPU UTILIZATION IS 100.06% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2066572 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 117.4 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 117.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.055930035 -76.055930035 0.013836346 0.011972709 2 1 0 -76.056921054 -0.000991019 0.006063847 0.003169125 3 2 0 -76.056992680 -0.000071626 0.001091394 0.000526065 4 3 0 -76.056995464 -0.000002784 0.000333823 0.000423132 5 4 0 -76.056996134 -0.000000670 0.000174449 0.000070322 6 5 0 -76.056996172 -0.000000038 0.000032796 0.000020090 7 6 0 -76.056996175 -0.000000003 0.000010495 0.000006029 8 7 0 -76.056996175 0.000000000 0.000004701 0.000001020 9 8 0 -76.056996175 0.000000000 0.000000836 0.000000224 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0569961749 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 118.5 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 118.4 SECONDS, CPU UTILIZATION IS 100.08% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0569961749 E(1)= 0.0 E(2)= -0.2611731981 E(MP2)= -76.3181693730 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 119.1 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 119.0 SECONDS, CPU UTILIZATION IS 100.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 120.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 120.6 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 8 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002045223 -0.0000436928 0.2272251047 2 1.0 -1.5452264477 0.0000638097 -0.7164673804 3 1.0 1.5455390980 -0.0000632391 -0.7167115691 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 120.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 120.6 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2078864 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 121.2 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 121.3 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.052679156 -76.052679156 0.015602327 0.011830030 2 1 0 -76.053603630 -0.000924474 0.006512884 0.003551723 3 2 0 -76.053675928 -0.000072297 0.001273602 0.000513151 4 3 0 -76.053678192 -0.000002264 0.000408747 0.000234499 5 4 0 -76.053678579 -0.000000387 0.000074007 0.000060382 6 5 0 -76.053678609 -0.000000030 0.000027143 0.000013898 7 6 0 -76.053678612 -0.000000003 0.000005758 0.000003839 8 7 0 -76.053678612 0.000000000 0.000002441 0.000000947 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0536786120 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 122.2 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.2 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0536786120 E(1)= 0.0 E(2)= -0.2607511861 E(MP2)= -76.3144297982 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 122.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.9 SECONDS, CPU UTILIZATION IS 99.93% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 124.4 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 124.5 SECONDS, CPU UTILIZATION IS 99.91% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 9 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003408704 -0.0000728214 0.2138170923 2 1.0 -1.6263808373 0.0001063495 -0.6111203827 3 1.0 1.6269019212 -0.0001053984 -0.6115273638 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 124.4 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 124.5 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2079396 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 124.9 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 124.8 SECONDS, CPU UTILIZATION IS 100.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.045282683 -76.045282683 0.014636395 0.011757529 2 1 0 -76.046198533 -0.000915850 0.006630090 0.003898915 3 2 0 -76.046277853 -0.000079320 0.001785914 0.001126642 4 3 0 -76.046284313 -0.000006459 0.000389042 0.000439970 5 4 0 -76.046285261 -0.000000948 0.000154104 0.000094241 6 5 0 -76.046285344 -0.000000083 0.000038568 0.000021230 7 6 0 -76.046285350 -0.000000006 0.000008587 0.000006835 8 7 0 -76.046285350 0.000000000 0.000003371 0.000001638 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0462853502 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 125.9 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 125.8 SECONDS, CPU UTILIZATION IS 100.10% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0462853502 E(1)= 0.0 E(2)= -0.2610894358 E(MP2)= -76.3073747860 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 126.5 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 126.4 SECONDS, CPU UTILIZATION IS 100.06% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 128.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.0 SECONDS, CPU UTILIZATION IS 100.05% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 10 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004772186 -0.0001019500 0.2004090800 2 1.0 -1.7075352268 0.0001488893 -0.5057733850 3 1.0 1.7082647443 -0.0001475578 -0.5063431586 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 128.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.0 SECONDS, CPU UTILIZATION IS 100.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2078729 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 128.6 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.6 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.034249225 -76.034249225 0.013913602 0.011778267 2 1 0 -76.035208769 -0.000959544 0.005536659 0.004263495 3 2 0 -76.035305091 -0.000096322 0.001870057 0.001439858 4 3 0 -76.035317951 -0.000012860 0.000284938 0.000385615 5 4 0 -76.035319152 -0.000001201 0.000203447 0.000133557 6 5 0 -76.035319300 -0.000000148 0.000037554 0.000022689 7 6 0 -76.035319307 -0.000000007 0.000013101 0.000008004 8 7 0 -76.035319307 -0.000000001 0.000002473 0.000001464 9 8 0 -76.035319307 0.000000000 0.000000553 0.000000266 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0353193074 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 129.7 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 129.6 SECONDS, CPU UTILIZATION IS 100.07% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0353193074 E(1)= 0.0 E(2)= -0.2620834244 E(MP2)= -76.2974027318 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 130.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 130.2 SECONDS, CPU UTILIZATION IS 100.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 131.9 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 131.8 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 11 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006135668 -0.0001310785 0.1870010676 2 1.0 -1.7886896164 0.0001914292 -0.4004263873 3 1.0 1.7896275674 -0.0001897172 -0.4011589533 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 131.9 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 131.8 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2076595 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 132.4 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 132.5 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020037928 -76.020037928 0.012926754 0.011329878 2 1 0 -76.021086637 -0.001048709 0.004909474 0.004631009 3 2 0 -76.021213422 -0.000126785 0.002235411 0.001854152 4 3 0 -76.021233305 -0.000019883 0.000623924 0.000391907 5 4 0 -76.021235500 -0.000002195 0.000230993 0.000174776 6 5 0 -76.021235721 -0.000000221 0.000059524 0.000038192 7 6 0 -76.021235734 -0.000000013 0.000018010 0.000008848 8 7 0 -76.021235735 -0.000000001 0.000002888 0.000001954 9 8 0 -76.021235735 0.000000000 0.000000573 0.000000316 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0212357353 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 133.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 133.4 SECONDS, CPU UTILIZATION IS 100.06% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0212357353 E(1)= 0.0 E(2)= -0.2635879143 E(MP2)= -76.2848236495 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 134.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.1 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 135.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 135.7 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINT 12 ALONG MODE 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007499149 -0.0001602071 0.1735930553 2 1.0 -1.8698440059 0.0002339690 -0.2950793896 3 1.0 1.8709903906 -0.0002318765 -0.2959747481 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 135.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 135.7 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2070440 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 136.2 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 136.3 SECONDS, CPU UTILIZATION IS 99.94% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.003079053 -76.003079053 0.012268137 0.010956172 2 1 0 -76.004242274 -0.001163221 0.005308094 0.004940017 3 2 0 -76.004414311 -0.000172037 0.002727274 0.002129676 4 3 0 -76.004443339 -0.000029028 0.001187510 0.000546888 5 4 0 -76.004447545 -0.000004207 0.000249826 0.000192853 6 5 0 -76.004447822 -0.000000277 0.000091408 0.000051912 7 6 0 -76.004447846 -0.000000023 0.000019430 0.000009404 8 7 0 -76.004447847 -0.000000001 0.000003523 0.000002048 9 8 0 -76.004447847 0.000000000 0.000000513 0.000000342 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0044478466 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 137.3 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 137.3 SECONDS, CPU UTILIZATION IS 100.04% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0044478466 E(1)= 0.0 E(2)= -0.2654185126 E(MP2)= -76.2698663592 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 138.0 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 137.9 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 139.5 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.5 SECONDS, CPU UTILIZATION IS 100.00% DONE WITH DIAGONAL POTENTIAL STARTING PAIR COUPLING POTENTIAL ON A SQUARE GRID OF 12 BY 12 POINTS FOR 3 PAIRS OF NORMAL MODES VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469988254 0.0000769017 0.2815857624 2 1.0 -2.1970965548 -0.0013170675 -1.4452124283 3 1.0 1.4508766560 -0.0000026720 -0.8526080989 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 139.5 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 139.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106059 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 140.1 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 140.2 SECONDS, CPU UTILIZATION IS 99.92% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.853439718 -75.853439718 0.156803976 0.075328463 2 1 0 -75.915926760 -0.062487041 0.092019232 0.046412429 3 2 0 -75.929352599 -0.013425839 0.032216718 0.016863941 4 3 0 -75.932616928 -0.003264329 0.010968587 0.007145331 5 4 0 -75.933367222 -0.000750294 0.003987409 0.002529319 6 5 0 -75.933459928 -0.000092706 0.004260950 0.001330933 7 6 0 -75.933474697 -0.000014769 0.000679965 0.000344108 8 7 0 -75.933476215 -0.000001518 0.000424553 0.000117304 9 8 0 -75.933476547 -0.000000331 0.000189671 0.000060559 10 9 0 -75.933476602 -0.000000055 0.000043596 0.000024301 11 10 0 -75.933476610 -0.000000008 0.000012665 0.000007935 12 11 0 -75.933476611 -0.000000001 0.000014337 0.000004384 13 12 0 -75.933476611 0.000000000 0.000002956 0.000001919 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9334766110 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.63 TOTAL CPU TIME = 141.7 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 141.8 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9334766110 E(1)= 0.0 E(2)= -0.2813760563 E(MP2)= -76.2148526673 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 142.3 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 142.4 SECONDS, CPU UTILIZATION IS 99.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 144.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 100.10% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469884147 0.0000628223 0.2753111137 2 1.0 -2.1232056879 -0.0011957835 -1.3945041735 3 1.0 1.3780741215 -0.0001220302 -0.8027639370 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 144.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 100.10% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110875 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 144.7 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.6 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.943842348 -75.943842348 0.007394678 0.011268189 2 1 0 -75.944728966 -0.000886617 0.004878806 0.004626684 3 2 0 -75.944847871 -0.000118905 0.001138297 0.001548346 4 3 0 -75.944870102 -0.000022231 0.000428082 0.000322025 5 4 0 -75.944871790 -0.000001688 0.000232315 0.000136552 6 5 0 -75.944872074 -0.000000284 0.000051931 0.000043578 7 6 0 -75.944872094 -0.000000020 0.000019079 0.000014624 8 7 0 -75.944872097 -0.000000002 0.000005795 0.000003471 9 8 0 -75.944872097 0.000000000 0.000001907 0.000000791 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9448720966 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 145.8 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 145.9 SECONDS, CPU UTILIZATION IS 99.91% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9448720966 E(1)= 0.0 E(2)= -0.2772303645 E(MP2)= -76.2221024611 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.63 TOTAL CPU TIME = 146.4 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 146.6 SECONDS, CPU UTILIZATION IS 99.90% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 148.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 100.07% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469780041 0.0000487429 0.2690364650 2 1.0 -2.0493148209 -0.0010744995 -1.3437959186 3 1.0 1.3052715869 -0.0002413884 -0.7529197752 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 148.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 148.2 SECONDS, CPU UTILIZATION IS 100.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113251 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 148.8 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 148.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.948686595 -75.948686595 0.009080815 0.010315349 2 1 0 -75.949712197 -0.001025602 0.004921450 0.004727923 3 2 0 -75.949834384 -0.000122187 0.001233271 0.001464489 4 3 0 -75.949857118 -0.000022734 0.000415145 0.000341739 5 4 0 -75.949858749 -0.000001631 0.000227233 0.000124729 6 5 0 -75.949859006 -0.000000257 0.000055241 0.000039349 7 6 0 -75.949859023 -0.000000016 0.000017403 0.000012822 8 7 0 -75.949859025 -0.000000002 0.000004686 0.000002867 9 8 0 -75.949859025 0.000000000 0.000001901 0.000000683 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9498590247 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 149.9 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 149.8 SECONDS, CPU UTILIZATION IS 100.11% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9498590247 E(1)= 0.0 E(2)= -0.2732746924 E(MP2)= -76.2231337170 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 150.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 150.4 SECONDS, CPU UTILIZATION IS 100.10% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 152.4 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 152.3 SECONDS, CPU UTILIZATION IS 100.05% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469675935 0.0000346635 0.2627618163 2 1.0 -1.9754239540 -0.0009532155 -1.2930876638 3 1.0 1.2324690524 -0.0003607467 -0.7030756134 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 152.4 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 152.3 SECONDS, CPU UTILIZATION IS 100.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114420 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 152.9 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 153.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.944440610 -75.944440610 0.011141134 0.011157145 2 1 0 -75.945627850 -0.001187240 0.004977814 0.004897920 3 2 0 -75.945756044 -0.000128195 0.001329996 0.001435175 4 3 0 -75.945779043 -0.000022998 0.000401322 0.000358154 5 4 0 -75.945780606 -0.000001564 0.000222046 0.000111637 6 5 0 -75.945780838 -0.000000231 0.000054687 0.000035122 7 6 0 -75.945780851 -0.000000013 0.000017936 0.000011218 8 7 0 -75.945780852 -0.000000001 0.000003723 0.000002323 9 8 0 -75.945780852 0.000000000 0.000001772 0.000000570 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9457808525 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 154.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 153.9 SECONDS, CPU UTILIZATION IS 100.09% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9457808525 E(1)= 0.0 E(2)= -0.2695127127 E(MP2)= -76.2152935652 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 154.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 154.6 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 156.4 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 156.5 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469571829 0.0000205841 0.2564871676 2 1.0 -1.9015330871 -0.0008319315 -1.2423794089 3 1.0 1.1596665178 -0.0004801049 -0.6532314516 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 156.4 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 156.5 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115381 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 156.9 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 156.8 SECONDS, CPU UTILIZATION IS 100.09% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.927453941 -75.927453941 0.013481554 0.012486752 2 1 0 -75.928829566 -0.001375625 0.005066559 0.005169611 3 2 0 -75.928968280 -0.000138715 0.001428223 0.001552430 4 3 0 -75.928991420 -0.000023139 0.000387898 0.000371088 5 4 0 -75.928992911 -0.000001492 0.000217622 0.000108643 6 5 0 -75.928993118 -0.000000207 0.000049936 0.000030973 7 6 0 -75.928993129 -0.000000011 0.000017300 0.000009819 8 7 0 -75.928993130 -0.000000001 0.000002925 0.000001853 9 8 0 -75.928993130 0.000000000 0.000001575 0.000000463 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9289931298 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 158.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 158.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9289931298 E(1)= 0.0 E(2)= -0.2659494364 E(MP2)= -76.1949425662 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 158.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 158.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 160.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 160.3 SECONDS, CPU UTILIZATION IS 100.06% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469467723 0.0000065047 0.2502125189 2 1.0 -1.8276422202 -0.0007106475 -1.1916711540 3 1.0 1.0868639833 -0.0005994631 -0.6033872897 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 160.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 160.3 SECONDS, CPU UTILIZATION IS 100.06% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115495 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 160.9 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 161.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.892690038 -75.892690038 0.016056422 0.015595744 2 1 0 -75.894287679 -0.001597641 0.005205462 0.005571663 3 2 0 -75.894443629 -0.000155950 0.001529210 0.001762493 4 3 0 -75.894466893 -0.000023264 0.000376024 0.000380002 5 4 0 -75.894468314 -0.000001421 0.000214780 0.000109247 6 5 0 -75.894468498 -0.000000184 0.000041890 0.000026916 7 6 0 -75.894468507 -0.000000009 0.000015642 0.000008592 8 7 0 -75.894468508 -0.000000001 0.000002416 0.000001463 9 8 0 -75.894468508 0.000000000 0.000001394 0.000000366 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8944685077 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 162.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 162.2 SECONDS, CPU UTILIZATION IS 99.90% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8944685077 E(1)= 0.0 E(2)= -0.2625925678 E(MP2)= -76.1570610755 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 162.7 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 162.6 SECONDS, CPU UTILIZATION IS 100.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 164.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.5 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469363616 -0.0000075747 0.2439378702 2 1.0 -1.7537513532 -0.0005893634 -1.1409628992 3 1.0 1.0140614487 -0.0007188214 -0.5535431279 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 164.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116207 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 165.0 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 165.1 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.833141221 -75.833141221 0.020088466 0.018780363 2 1 0 -75.835005373 -0.001864152 0.005408600 0.006121426 3 2 0 -75.835188202 -0.000182829 0.001632546 0.001927171 4 3 0 -75.835211623 -0.000023421 0.000366990 0.000383794 5 4 0 -75.835212981 -0.000001358 0.000213836 0.000109693 6 5 0 -75.835213143 -0.000000163 0.000032640 0.000022918 7 6 0 -75.835213151 -0.000000007 0.000013151 0.000007471 8 7 0 -75.835213151 -0.000000001 0.000002165 0.000001147 9 8 0 -75.835213152 0.000000000 0.000001129 0.000000285 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8352131515 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 166.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 166.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8352131515 E(1)= 0.0 E(2)= -0.2594546777 E(MP2)= -76.0946678292 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 166.7 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 166.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 168.3 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 168.3 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469259510 -0.0000216541 0.2376632215 2 1.0 -1.6798604863 -0.0004680794 -1.0902546443 3 1.0 0.9412589142 -0.0008381796 -0.5036989661 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 168.3 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 168.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116708 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 168.8 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 169.0 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.738948234 -75.738948234 0.024410763 0.021026057 2 1 0 -75.741138618 -0.002190385 0.005958903 0.006815437 3 2 0 -75.741361757 -0.000223139 0.001734414 0.002006409 4 3 0 -75.741385356 -0.000023599 0.000363361 0.000381190 5 4 0 -75.741386661 -0.000001305 0.000214535 0.000109733 6 5 0 -75.741386805 -0.000000144 0.000033394 0.000019309 7 6 0 -75.741386811 -0.000000006 0.000010309 0.000006657 8 7 0 -75.741386812 -0.000000001 0.000001935 0.000000920 9 8 0 -75.741386812 0.000000000 0.000000947 0.000000222 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7413868118 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 170.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 169.9 SECONDS, CPU UTILIZATION IS 100.03% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7413868118 E(1)= 0.0 E(2)= -0.2565558188 E(MP2)= -75.9979426306 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 170.6 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.6 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 172.2 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.2 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469155404 -0.0000357335 0.2313885728 2 1.0 -1.6059696194 -0.0003467954 -1.0395463895 3 1.0 0.8684563796 -0.0009575378 -0.4538548042 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 172.2 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.2 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116683 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 172.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 172.8 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.596057182 -75.596057182 0.025131891 0.023930939 2 1 0 -75.598651936 -0.002594754 0.006859478 0.007623882 3 2 0 -75.598933338 -0.000281402 0.001901611 0.002096697 4 3 0 -75.598957097 -0.000023759 0.000368998 0.000371450 5 4 0 -75.598958364 -0.000001267 0.000216080 0.000108770 6 5 0 -75.598958490 -0.000000126 0.000035137 0.000015650 7 6 0 -75.598958495 -0.000000005 0.000008694 0.000005716 8 7 0 -75.598958496 0.000000000 0.000001791 0.000000886 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.5989584955 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 173.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 173.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.5989584955 E(1)= 0.0 E(2)= -0.2539256215 E(MP2)= -75.8528841170 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 174.3 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 174.4 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 175.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0469051298 -0.0000498129 0.2251139241 2 1.0 -1.5320787525 -0.0002255114 -0.9888381346 3 1.0 0.7956538451 -0.0010768961 -0.4040106424 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 175.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.0 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116222 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 176.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.6 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.384143412 -75.384143412 0.028800350 0.032275047 2 1 0 -75.387238467 -0.003095055 0.008883064 0.008493193 3 2 0 -75.387600591 -0.000362124 0.001853202 0.002333057 4 3 0 -75.387624484 -0.000023893 0.000398275 0.000354641 5 4 0 -75.387625731 -0.000001247 0.000217297 0.000106066 6 5 0 -75.387625841 -0.000000110 0.000041630 0.000014355 7 6 0 -75.387625844 -0.000000004 0.000010011 0.000004626 8 7 0 -75.387625845 0.000000000 0.000001876 0.000000864 9 8 0 -75.387625845 0.000000000 0.000000996 0.000000186 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.3876258447 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 177.6 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 177.6 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.3876258447 E(1)= 0.0 E(2)= -0.2516032824 E(MP2)= -75.6392291271 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 178.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 178.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 179.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 179.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0468947192 -0.0000638923 0.2188392753 2 1.0 -1.4581878855 -0.0001042274 -0.9381298797 3 1.0 0.7228513106 -0.0011962543 -0.3541664806 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 179.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 179.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114598 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 180.4 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.5 SECONDS, CPU UTILIZATION IS 99.93% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.073327139 -75.073327139 0.033204519 0.033251175 2 1 0 -75.077028684 -0.003701546 0.011690751 0.009364810 3 2 0 -75.077497341 -0.000468657 0.001880131 0.002564755 4 3 0 -75.077521461 -0.000024120 0.000580674 0.000332118 5 4 0 -75.077522718 -0.000001256 0.000216564 0.000101182 6 5 0 -75.077522812 -0.000000095 0.000055299 0.000014932 7 6 0 -75.077522815 -0.000000003 0.000011931 0.000004226 8 7 0 -75.077522816 0.000000000 0.000002091 0.000000839 9 8 0 -75.077522816 0.000000000 0.000001090 0.000000210 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.0775228156 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 181.5 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 181.4 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.0775228156 E(1)= 0.0 E(2)= -0.2496346898 E(MP2)= -75.3271575054 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 182.1 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.1 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 183.7 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 183.7 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0468843086 -0.0000779717 0.2125646266 2 1.0 -1.3842970186 0.0000170566 -0.8874216249 3 1.0 0.6500487760 -0.0013156125 -0.3043223188 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 183.7 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 183.7 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116073 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 184.2 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 184.3 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -74.618793002 -74.618793002 0.039092132 0.028453000 2 1 0 -74.623209439 -0.004416437 0.014381569 0.010185303 3 2 0 -74.623810002 -0.000600564 0.002761837 0.003166464 4 3 0 -74.623834829 -0.000024826 0.000904172 0.000335532 5 4 0 -74.623836164 -0.000001335 0.000211548 0.000094387 6 5 0 -74.623836246 -0.000000082 0.000068747 0.000014809 7 6 0 -74.623836248 -0.000000003 0.000017194 0.000003797 8 7 0 -74.623836249 0.000000000 0.000002049 0.000000761 9 8 0 -74.623836249 0.000000000 0.000001244 0.000000180 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.6238362487 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 185.4 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 185.3 SECONDS, CPU UTILIZATION IS 100.04% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -74.6238362487 E(1)= 0.0 E(2)= -0.2480739693 E(MP2)= -74.8719102180 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 185.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 185.9 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 187.6 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.5 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384639950 0.0000769990 0.2816333858 2 1.0 -2.1303325687 -0.0011988847 -1.3921525829 3 1.0 1.5187006828 0.0001171721 -0.9064304022 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 187.6 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.5 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104154 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 188.1 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 188.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.468548379 -75.468548379 0.351711694 0.255243573 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.901798028 -0.433249650 0.119820399 0.063374734 3 2 0 -75.923770705 -0.021972677 0.035734719 0.043635002 4 3 0 -75.942332083 -0.018561378 0.006480542 0.005143343 5 4 0 -75.942765004 -0.000432921 0.004162325 0.001788259 6 5 0 -75.942859313 -0.000094309 0.000745701 0.000624749 7 6 0 -75.942864003 -0.000004690 0.000490960 0.000229632 8 7 0 -75.942864820 -0.000000818 0.000073075 0.000066109 9 8 0 -75.942864861 -0.000000041 0.000032860 0.000019361 10 9 0 -75.942864865 -0.000000004 0.000008740 0.000002984 11 10 0 -75.942864865 0.000000000 0.000001551 0.000000898 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9428648648 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.37 TOTAL CPU TIME = 189.5 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 189.4 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9428648648 E(1)= 0.0 E(2)= -0.2818537247 E(MP2)= -76.2247185895 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 190.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 191.9 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 192.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384535844 0.0000629196 0.2753587371 2 1.0 -2.0564417018 -0.0010776007 -1.3414443281 3 1.0 1.4458981483 -0.0000021862 -0.8565862403 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 191.9 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 192.0 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108894 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 192.5 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 192.6 SECONDS, CPU UTILIZATION IS 99.91% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.958505595 -75.958505595 0.006841217 0.010104166 2 1 0 -75.959320632 -0.000815036 0.004790821 0.004703607 3 2 0 -75.959437498 -0.000116867 0.000992163 0.001480488 4 3 0 -75.959458039 -0.000020540 0.000456270 0.000327675 5 4 0 -75.959459686 -0.000001647 0.000219089 0.000117323 6 5 0 -75.959459932 -0.000000246 0.000044167 0.000041535 7 6 0 -75.959459950 -0.000000018 0.000018533 0.000013219 8 7 0 -75.959459952 -0.000000002 0.000005776 0.000003574 9 8 0 -75.959459952 0.000000000 0.000001666 0.000000783 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9594599520 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 193.6 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 193.6 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9594599520 E(1)= 0.0 E(2)= -0.2776834540 E(MP2)= -76.2371434060 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 194.2 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 194.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 196.1 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 196.2 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384431738 0.0000488402 0.2690840884 2 1.0 -1.9825508349 -0.0009563167 -1.2907360732 3 1.0 1.3730956137 -0.0001215444 -0.8067420785 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 196.1 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 196.2 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112545 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 196.6 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 196.5 SECONDS, CPU UTILIZATION IS 100.07% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.970392997 -75.970392997 0.007355116 0.009883820 2 1 0 -75.971330745 -0.000937748 0.004851080 0.004778788 3 2 0 -75.971450351 -0.000119606 0.001075897 0.001355496 4 3 0 -75.971471372 -0.000021022 0.000440677 0.000344376 5 4 0 -75.971472949 -0.000001577 0.000212501 0.000106221 6 5 0 -75.971473168 -0.000000219 0.000049758 0.000036998 7 6 0 -75.971473182 -0.000000014 0.000014552 0.000011393 8 7 0 -75.971473184 -0.000000002 0.000004568 0.000002893 9 8 0 -75.971473184 0.000000000 0.000001654 0.000000663 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9714731840 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 197.7 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 197.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9714731840 E(1)= 0.0 E(2)= -0.2736864649 E(MP2)= -76.2451596488 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 198.4 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 198.4 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 200.2 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.3 SECONDS, CPU UTILIZATION IS 99.94% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384327631 0.0000347608 0.2628094397 2 1.0 -1.9086599679 -0.0008350327 -1.2400278184 3 1.0 1.3002930792 -0.0002409026 -0.7568979167 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 200.2 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.3 SECONDS, CPU UTILIZATION IS 99.94% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114086 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 200.7 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.6 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.975677961 -75.975677961 0.009035548 0.009687343 2 1 0 -75.976758738 -0.001080778 0.004927922 0.004891408 3 2 0 -75.976882073 -0.000123335 0.001166989 0.001335036 4 3 0 -75.976903356 -0.000021283 0.000423033 0.000357117 5 4 0 -75.976904851 -0.000001495 0.000205720 0.000106495 6 5 0 -75.976905045 -0.000000194 0.000052823 0.000032553 7 6 0 -75.976905056 -0.000000011 0.000015154 0.000009754 8 7 0 -75.976905057 -0.000000001 0.000003551 0.000002293 9 8 0 -75.976905058 0.000000000 0.000001624 0.000000545 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9769050575 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 201.9 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 201.9 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9769050575 E(1)= 0.0 E(2)= -0.2698643759 E(MP2)= -76.2467694334 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 202.5 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 202.6 SECONDS, CPU UTILIZATION IS 99.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 204.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 204.2 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384223525 0.0000206814 0.2565347910 2 1.0 -1.8347691010 -0.0007137487 -1.1893195635 3 1.0 1.2274905446 -0.0003602609 -0.7070537548 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 204.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 204.2 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114892 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 204.7 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 204.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.971624246 -75.971624246 0.011099683 0.012230466 2 1 0 -75.972871659 -0.001247413 0.004933951 0.005072369 3 2 0 -75.973001216 -0.000129556 0.001260255 0.001358063 4 3 0 -75.973022585 -0.000021370 0.000404999 0.000365890 5 4 0 -75.973023995 -0.000001409 0.000199054 0.000106058 6 5 0 -75.973024166 -0.000000171 0.000052273 0.000028297 7 6 0 -75.973024175 -0.000000009 0.000015975 0.000008317 8 7 0 -75.973024176 -0.000000001 0.000002803 0.000001780 9 8 0 -75.973024176 0.000000000 0.000001529 0.000000432 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9730241761 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 205.9 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 205.8 SECONDS, CPU UTILIZATION IS 100.05% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9730241761 E(1)= 0.0 E(2)= -0.2662201602 E(MP2)= -76.2392443363 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 206.5 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 206.4 SECONDS, CPU UTILIZATION IS 100.03% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 208.2 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384119419 0.0000066020 0.2502601423 2 1.0 -1.7608782341 -0.0005924646 -1.1386113086 3 1.0 1.1546880101 -0.0004796191 -0.6572095930 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 208.2 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115179 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 208.7 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 208.6 SECONDS, CPU UTILIZATION IS 100.05% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.954483620 -75.954483620 0.013446652 0.014033316 2 1 0 -75.955926162 -0.001442542 0.004967439 0.005351171 3 2 0 -75.956066142 -0.000139980 0.001353987 0.001576701 4 3 0 -75.956087533 -0.000021392 0.000387914 0.000371053 5 4 0 -75.956088861 -0.000001328 0.000193238 0.000105073 6 5 0 -75.956089012 -0.000000150 0.000047989 0.000024404 7 6 0 -75.956089019 -0.000000007 0.000015875 0.000007085 8 7 0 -75.956089020 -0.000000001 0.000002257 0.000001357 9 8 0 -75.956089020 0.000000000 0.000001332 0.000000331 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9560890196 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 209.9 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 209.9 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9560890196 E(1)= 0.0 E(2)= -0.2627582248 E(MP2)= -76.2188472444 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 210.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 210.6 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 212.2 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.2 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384015313 -0.0000074774 0.2439854936 2 1.0 -1.6869873672 -0.0004711806 -1.0879030538 3 1.0 1.0818854755 -0.0005989773 -0.6073654312 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 212.2 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.2 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115966 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 212.7 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 212.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.919094571 -75.919094571 0.016026492 0.015607095 2 1 0 -75.920768406 -0.001673835 0.005090191 0.005745989 3 2 0 -75.920924989 -0.000156584 0.001446763 0.001733429 4 3 0 -75.920946424 -0.000021435 0.000372846 0.000372615 5 4 0 -75.920947681 -0.000001257 0.000188988 0.000103703 6 5 0 -75.920947813 -0.000000132 0.000041042 0.000020533 7 6 0 -75.920947819 -0.000000006 0.000014984 0.000006029 8 7 0 -75.920947819 -0.000000001 0.000001931 0.000001020 9 8 0 -75.920947819 0.000000000 0.000001126 0.000000245 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9209478192 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 213.9 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 213.8 SECONDS, CPU UTILIZATION IS 100.05% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9209478192 E(1)= 0.0 E(2)= -0.2594857552 E(MP2)= -76.1804335744 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 214.5 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 214.4 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 216.1 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 216.0 SECONDS, CPU UTILIZATION IS 100.04% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0383911207 -0.0000215568 0.2377108449 2 1.0 -1.6130965002 -0.0003498966 -1.0371947989 3 1.0 1.0090829410 -0.0007183355 -0.5575212694 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 216.1 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 216.0 SECONDS, CPU UTILIZATION IS 100.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116428 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 216.6 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 216.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.858290394 -75.858290394 0.019135439 0.017937332 2 1 0 -75.860242712 -0.001952318 0.005267686 0.006254684 3 2 0 -75.860424467 -0.000181755 0.001535678 0.001817492 4 3 0 -75.860446015 -0.000021548 0.000360912 0.000370219 5 4 0 -75.860447214 -0.000001199 0.000186668 0.000101940 6 5 0 -75.860447331 -0.000000116 0.000033444 0.000017004 7 6 0 -75.860447335 -0.000000005 0.000013441 0.000005152 8 7 0 -75.860447336 0.000000000 0.000001691 0.000000806 9 8 0 -75.860447336 0.000000000 0.000000915 0.000000177 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8604473359 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 217.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 217.9 SECONDS, CPU UTILIZATION IS 99.92% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8604473359 E(1)= 0.0 E(2)= -0.2564154860 E(MP2)= -76.1168628219 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 218.4 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 218.2 SECONDS, CPU UTILIZATION IS 100.05% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 220.0 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 220.2 SECONDS, CPU UTILIZATION IS 99.91% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0383807101 -0.0000356362 0.2314361962 2 1.0 -1.5392056333 -0.0002286126 -0.9864865441 3 1.0 0.9362804064 -0.0008376938 -0.5076771075 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 220.0 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 220.2 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116178 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 220.5 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 220.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.762008207 -75.762008207 0.022695375 0.019177556 2 1 0 -75.764300410 -0.002292203 0.005874832 0.006848700 3 2 0 -75.764518678 -0.000218268 0.001717247 0.001633241 4 3 0 -75.764540426 -0.000021748 0.000354160 0.000363289 5 4 0 -75.764541583 -0.000001157 0.000186113 0.000099559 6 5 0 -75.764541686 -0.000000103 0.000031286 0.000013645 7 6 0 -75.764541690 -0.000000004 0.000011539 0.000004295 8 7 0 -75.764541690 0.000000000 0.000001484 0.000000750 9 8 0 -75.764541690 0.000000000 0.000000675 0.000000159 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7645416900 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 221.6 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 221.8 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7645416900 E(1)= 0.0 E(2)= -0.2535693333 E(MP2)= -76.0181110233 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 222.2 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 222.4 SECONDS, CPU UTILIZATION IS 99.92% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 223.8 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 224.0 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0383702994 -0.0000497156 0.2251615475 2 1.0 -1.4653147664 -0.0001073286 -0.9357782892 3 1.0 0.8634778719 -0.0009570520 -0.4578329457 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 223.8 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 224.0 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115155 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 224.4 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 224.3 SECONDS, CPU UTILIZATION IS 100.03% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.615930626 -75.615930626 0.024964720 0.027841516 2 1 0 -75.618640018 -0.002709392 0.006700217 0.007485256 3 2 0 -75.618909291 -0.000269273 0.001762505 0.002047827 4 3 0 -75.618931320 -0.000022028 0.000354862 0.000351585 5 4 0 -75.618932450 -0.000001131 0.000186307 0.000096181 6 5 0 -75.618932542 -0.000000091 0.000032627 0.000012105 7 6 0 -75.618932545 -0.000000003 0.000009841 0.000003669 8 7 0 -75.618932545 0.000000000 0.000001291 0.000000705 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.6189325450 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 225.4 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 225.3 SECONDS, CPU UTILIZATION IS 100.04% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.6189325450 E(1)= 0.0 E(2)= -0.2509807215 E(MP2)= -75.8699132666 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 226.0 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 225.9 SECONDS, CPU UTILIZATION IS 100.03% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 227.6 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 227.5 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0383598888 -0.0000637950 0.2188868987 2 1.0 -1.3914238995 0.0000139554 -0.8850700343 3 1.0 0.7906753373 -0.0010764102 -0.4079887839 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 227.6 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 227.5 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115792 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 228.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 228.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.399387909 -75.399387909 0.028525575 0.030222828 2 1 0 -75.402606090 -0.003218182 0.008264546 0.008129675 3 2 0 -75.402944476 -0.000338386 0.001679458 0.002133327 4 3 0 -75.402966898 -0.000022422 0.000399235 0.000335654 5 4 0 -75.402968024 -0.000001126 0.000186044 0.000091551 6 5 0 -75.402968105 -0.000000081 0.000035667 0.000013114 7 6 0 -75.402968108 -0.000000002 0.000009243 0.000003566 8 7 0 -75.402968108 0.000000000 0.000001212 0.000000670 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.4029681081 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 229.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.4029681081 E(1)= 0.0 E(2)= -0.2486923489 E(MP2)= -75.6516604571 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 229.7 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 231.3 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 231.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0383494782 -0.0000778744 0.2126122500 2 1.0 -1.3175330325 0.0001352394 -0.8343617795 3 1.0 0.7178728028 -0.0011957685 -0.3581446221 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 231.3 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 231.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116693 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 231.9 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 232.0 SECONDS, CPU UTILIZATION IS 99.94% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.082044532 -75.082044532 0.032837873 0.030545225 2 1 0 -75.085872908 -0.003828376 0.010881739 0.008767511 3 2 0 -75.086302619 -0.000429711 0.002074188 0.002144234 4 3 0 -75.086325683 -0.000023064 0.000496938 0.000316255 5 4 0 -75.086326841 -0.000001158 0.000183837 0.000085562 6 5 0 -75.086326914 -0.000000073 0.000050870 0.000013354 7 6 0 -75.086326916 -0.000000002 0.000011067 0.000003420 8 7 0 -75.086326916 0.000000000 0.000001148 0.000000616 9 8 0 -75.086326916 0.000000000 0.000000810 0.000000161 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.0863269162 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 233.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 233.0 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.0863269162 E(1)= 0.0 E(2)= -0.2467492395 E(MP2)= -75.3330761557 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 233.6 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 233.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 235.1 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 235.2 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0299291647 0.0000770963 0.2816810092 2 1.0 -2.0635685827 -0.0010807019 -1.3390927375 3 1.0 1.5865247096 0.0002370161 -0.9602527055 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 235.1 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 235.2 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106722 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 235.6 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 235.5 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.572570515 -75.572570515 0.398639646 0.223040815 2 1 0 -75.837149546 -0.264579031 0.368933086 0.173012737 3 2 0 -75.931842757 -0.094693211 0.044587773 0.090505454 4 3 0 -75.943095070 -0.011252314 0.031517335 0.051306875 5 4 0 -75.947563761 -0.004468690 0.020184750 0.022132710 6 5 0 -75.948536567 -0.000972806 0.010333571 0.007150675 7 6 0 -75.948833095 -0.000296528 0.002478409 0.004813353 8 7 0 -75.948901851 -0.000068755 0.001458150 0.002033315 9 8 0 -75.948917254 -0.000015403 0.001069615 0.001057627 10 9 0 -75.948921613 -0.000004359 0.000534916 0.000676169 11 10 0 -75.948923188 -0.000001575 0.000343047 0.000309502 12 11 0 -75.948923688 -0.000000500 0.000180746 0.000092766 13 12 0 -75.948923807 -0.000000119 0.000112147 0.000043017 14 13 0 -75.948923829 -0.000000022 0.000024471 0.000022520 15 14 0 -75.948923833 -0.000000004 0.000027735 0.000015248 16 15 0 -75.948923834 -0.000000001 0.000008426 0.000008310 17 16 0 -75.948923834 0.000000000 0.000004513 0.000004528 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9489238340 AFTER 17 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.12 TOTAL CPU TIME = 237.7 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 237.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9489238340 E(1)= 0.0 E(2)= -0.2823000490 E(MP2)= -76.2312238830 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 238.4 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 238.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 240.2 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.3 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0299187540 0.0000630169 0.2754063605 2 1.0 -1.9896777157 -0.0009594179 -1.2883844827 3 1.0 1.5137221750 0.0001176579 -0.9104085436 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 240.2 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.3 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108248 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 240.7 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 240.6 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.968304151 -75.968304151 0.006424415 0.009235224 2 1 0 -75.969067010 -0.000762859 0.004726941 0.004829330 3 2 0 -75.969182499 -0.000115489 0.000936671 0.001369656 4 3 0 -75.969201757 -0.000019259 0.000481560 0.000336519 5 4 0 -75.969203370 -0.000001612 0.000207350 0.000106707 6 5 0 -75.969203584 -0.000000215 0.000042411 0.000039405 7 6 0 -75.969203600 -0.000000015 0.000017771 0.000011860 8 7 0 -75.969203601 -0.000000002 0.000005650 0.000003662 9 8 0 -75.969203602 0.000000000 0.000001492 0.000000780 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9692036016 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 241.9 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 241.9 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9692036016 E(1)= 0.0 E(2)= -0.2781160428 E(MP2)= -76.2473196443 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.63 TOTAL CPU TIME = 242.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 242.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.84 TOTAL CPU TIME = 244.3 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 244.5 SECONDS, CPU UTILIZATION IS 99.94% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0299083434 0.0000489375 0.2691317118 2 1.0 -1.9157868488 -0.0008381339 -1.2376762278 3 1.0 1.4409196405 -0.0000017003 -0.8605643818 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 244.3 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 244.5 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110892 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 244.9 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 244.8 SECONDS, CPU UTILIZATION IS 100.03% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.985170766 -75.985170766 0.006797267 0.009314460 2 1 0 -75.986042906 -0.000872140 0.004755723 0.004903249 3 2 0 -75.986161781 -0.000118875 0.000936376 0.001278643 4 3 0 -75.986181409 -0.000019628 0.000464128 0.000348485 5 4 0 -75.986182937 -0.000001528 0.000198933 0.000106629 6 5 0 -75.986183124 -0.000000187 0.000042746 0.000034438 7 6 0 -75.986183136 -0.000000012 0.000013634 0.000010016 8 7 0 -75.986183137 -0.000000001 0.000004375 0.000002890 9 8 0 -75.986183137 0.000000000 0.000001326 0.000000644 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9861831372 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 246.0 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 246.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9861831372 E(1)= 0.0 E(2)= -0.2740906767 E(MP2)= -76.2602738140 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 246.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 246.7 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 248.5 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 248.6 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298979328 0.0000348581 0.2628570631 2 1.0 -1.8418959819 -0.0007168499 -1.1869679730 3 1.0 1.3681171060 -0.0001210586 -0.8107202200 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 248.5 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 248.6 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113604 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 249.0 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 249.0 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.997172809 -75.997172809 0.007307614 0.009899059 2 1 0 -75.998172208 -0.000999400 0.004870026 0.004989444 3 2 0 -75.998294226 -0.000122017 0.001016758 0.001279849 4 3 0 -75.998314086 -0.000019861 0.000443186 0.000356304 5 4 0 -75.998315520 -0.000001434 0.000190947 0.000105900 6 5 0 -75.998315683 -0.000000163 0.000047988 0.000029725 7 6 0 -75.998315693 -0.000000009 0.000011987 0.000008374 8 7 0 -75.998315693 -0.000000001 0.000003316 0.000002230 9 8 0 -75.998315693 0.000000000 0.000001414 0.000000517 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9983156935 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 250.1 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 250.2 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9983156935 E(1)= 0.0 E(2)= -0.2702233550 E(MP2)= -76.2685390485 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 250.7 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 250.9 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 252.5 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 252.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298875222 0.0000207786 0.2565824144 2 1.0 -1.7680051150 -0.0005955658 -1.1362597181 3 1.0 1.2953145714 -0.0002404168 -0.7608760581 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 252.5 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 252.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114458 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 253.0 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 253.1 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.002200186 -76.002200186 0.008994290 0.010440267 2 1 0 -76.003348209 -0.001148023 0.004923206 0.005109510 3 2 0 -76.003474112 -0.000125903 0.001103637 0.001284895 4 3 0 -76.003494049 -0.000019937 0.000420643 0.000359831 5 4 0 -76.003495385 -0.000001336 0.000182955 0.000104340 6 5 0 -76.003495527 -0.000000142 0.000050675 0.000025685 7 6 0 -76.003495534 -0.000000007 0.000013842 0.000006938 8 7 0 -76.003495535 -0.000000001 0.000002616 0.000001680 9 8 0 -76.003495535 0.000000000 0.000001359 0.000000400 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0034955349 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 254.1 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 254.1 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0034955349 E(1)= 0.0 E(2)= -0.2665156621 E(MP2)= -76.2700111970 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 254.7 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 254.7 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 256.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 256.6 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298771116 0.0000066992 0.2503077657 2 1.0 -1.6941142480 -0.0004742818 -1.0855514632 3 1.0 1.2225120369 -0.0003597750 -0.7110318963 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 256.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 256.6 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114679 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 257.0 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 257.0 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.997377652 -75.997377652 0.011059639 0.013459248 2 1 0 -75.998699934 -0.001322281 0.004902313 0.005289178 3 2 0 -75.998831849 -0.000131915 0.001191281 0.001377178 4 3 0 -75.998851760 -0.000019911 0.000398229 0.000359836 5 4 0 -75.998853003 -0.000001244 0.000175165 0.000101944 6 5 0 -75.998853126 -0.000000123 0.000049922 0.000022547 7 6 0 -75.998853132 -0.000000006 0.000014863 0.000005721 8 7 0 -75.998853132 0.000000000 0.000002087 0.000001235 9 8 0 -75.998853132 0.000000000 0.000001206 0.000000295 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9988531323 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 258.1 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 258.2 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9988531323 E(1)= 0.0 E(2)= -0.2629708296 E(MP2)= -76.2618239619 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 258.7 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 258.9 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 260.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 260.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298667009 -0.0000073802 0.2440331170 2 1.0 -1.6202233811 -0.0003529978 -1.0348432084 3 1.0 1.1497095023 -0.0004791333 -0.6611877345 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 260.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 260.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115585 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 261.0 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.1 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978777311 -75.978777311 0.013404641 0.015348307 2 1 0 -75.980305450 -0.001528138 0.004867375 0.005546083 3 2 0 -75.980447021 -0.000141571 0.001275228 0.001522931 4 3 0 -75.980466897 -0.000019876 0.000377100 0.000357329 5 4 0 -75.980468059 -0.000001162 0.000168176 0.000098788 6 5 0 -75.980468165 -0.000000106 0.000045943 0.000019127 7 6 0 -75.980468170 -0.000000005 0.000015132 0.000004760 8 7 0 -75.980468170 0.000000000 0.000001680 0.000000886 9 8 0 -75.980468170 0.000000000 0.000001005 0.000000207 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9804681705 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 262.1 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 262.1 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9804681705 E(1)= 0.0 E(2)= -0.2595940143 E(MP2)= -76.2400621847 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 262.7 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 262.7 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 264.3 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 264.3 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298562903 -0.0000214596 0.2377584683 2 1.0 -1.5463325142 -0.0002317138 -0.9841349535 3 1.0 1.0769069678 -0.0005984915 -0.6113435727 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 264.3 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 264.3 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115943 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 264.9 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 265.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.941004616 -75.941004616 0.015977058 0.016300708 2 1 0 -75.942778445 -0.001773829 0.004964804 0.005877573 3 2 0 -75.942934839 -0.000156394 0.001352638 0.001581980 4 3 0 -75.942954742 -0.000019903 0.000368476 0.000352874 5 4 0 -75.942955837 -0.000001095 0.000162725 0.000094965 6 5 0 -75.942955929 -0.000000093 0.000039869 0.000015244 7 6 0 -75.942955933 -0.000000004 0.000014692 0.000003892 8 7 0 -75.942955934 0.000000000 0.000001455 0.000000691 9 8 0 -75.942955934 0.000000000 0.000000876 0.000000152 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9429559336 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 266.0 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 265.9 SECONDS, CPU UTILIZATION IS 100.03% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9429559336 E(1)= 0.0 E(2)= -0.2563941914 E(MP2)= -76.1993501249 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 266.6 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 266.6 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 268.2 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 268.2 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298458797 -0.0000355390 0.2314838196 2 1.0 -1.4724416473 -0.0001104298 -0.9334266987 3 1.0 1.0041044332 -0.0007178497 -0.5614994108 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 268.2 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 268.2 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115315 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 268.7 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.876586587 -75.876586587 0.018731818 0.017689081 2 1 0 -75.878656411 -0.002069824 0.005098689 0.006259351 3 2 0 -75.878834447 -0.000178036 0.001529177 0.001425886 4 3 0 -75.878854487 -0.000020040 0.000388035 0.000346420 5 4 0 -75.878855531 -0.000001045 0.000159303 0.000090574 6 5 0 -75.878855613 -0.000000081 0.000033359 0.000011910 7 6 0 -75.878855616 -0.000000003 0.000013574 0.000003818 8 7 0 -75.878855616 0.000000000 0.000001249 0.000000623 9 8 0 -75.878855616 0.000000000 0.000000614 0.000000138 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8788556159 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 269.9 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 269.8 SECONDS, CPU UTILIZATION IS 100.04% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8788556159 E(1)= 0.0 E(2)= -0.2533875799 E(MP2)= -76.1322431958 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 270.5 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 270.4 SECONDS, CPU UTILIZATION IS 100.03% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 272.1 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.0 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298354691 -0.0000496184 0.2252091709 2 1.0 -1.3985507803 0.0000108542 -0.8827184438 3 1.0 0.9313018987 -0.0008372080 -0.5116552490 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 272.1 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.0 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115291 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 272.6 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.775051737 -75.775051737 0.021653582 0.021352268 2 1 0 -75.777480068 -0.002428331 0.005720062 0.006664977 3 2 0 -75.777688593 -0.000208525 0.001697993 0.001630007 4 3 0 -75.777708914 -0.000020321 0.000404195 0.000338002 5 4 0 -75.777709924 -0.000001011 0.000157585 0.000085775 6 5 0 -75.777709997 -0.000000073 0.000028540 0.000010245 7 6 0 -75.777709999 -0.000000002 0.000012017 0.000003568 8 7 0 -75.777710000 0.000000000 0.000001065 0.000000564 9 8 0 -75.777710000 0.000000000 0.000000486 0.000000130 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7777099996 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 273.8 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 273.9 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7777099996 E(1)= 0.0 E(2)= -0.2506007865 E(MP2)= -76.0283107861 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 274.4 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 274.2 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 276.0 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 275.8 SECONDS, CPU UTILIZATION IS 100.04% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298250585 -0.0000636978 0.2189345221 2 1.0 -1.3246599134 0.0001321382 -0.8320101889 3 1.0 0.8584993641 -0.0009565662 -0.4618110872 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 276.0 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 275.8 SECONDS, CPU UTILIZATION IS 100.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116599 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 276.5 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 276.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.621530819 -75.621530819 0.024775110 0.024271695 2 1 0 -75.624393019 -0.002862199 0.006484698 0.007086875 3 2 0 -75.624643996 -0.000250977 0.001703318 0.001743675 4 3 0 -75.624664762 -0.000020765 0.000426063 0.000327811 5 4 0 -75.624665759 -0.000000997 0.000156901 0.000080809 6 5 0 -75.624665825 -0.000000066 0.000027717 0.000010654 7 6 0 -75.624665827 -0.000000002 0.000010386 0.000003096 8 7 0 -75.624665827 0.000000000 0.000000905 0.000000515 9 8 0 -75.624665827 0.000000000 0.000000435 0.000000122 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.6246658268 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 277.6 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 277.8 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.6246658268 E(1)= 0.0 E(2)= -0.2480702869 E(MP2)= -75.8727361137 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 278.2 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 278.4 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.50 TOTAL CPU TIME = 279.7 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 279.7 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298146478 -0.0000777772 0.2126598734 2 1.0 -1.2507690465 0.0002534222 -0.7813019341 3 1.0 0.7856968296 -0.0010759244 -0.4119669253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 279.7 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 279.7 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116788 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 280.2 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 280.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.394603336 -75.394603336 0.028243037 0.025526373 2 1 0 -75.397988427 -0.003385091 0.007882313 0.007540150 3 2 0 -75.398298699 -0.000310272 0.002359491 0.001704802 4 3 0 -75.398320128 -0.000021429 0.000468274 0.000315924 5 4 0 -75.398321142 -0.000001014 0.000156300 0.000075729 6 5 0 -75.398321203 -0.000000061 0.000032513 0.000011750 7 6 0 -75.398321205 -0.000000002 0.000009422 0.000002978 8 7 0 -75.398321205 0.000000000 0.000000854 0.000000461 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.3983212047 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 281.3 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 281.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.3983212047 E(1)= 0.0 E(2)= -0.2458367083 E(MP2)= -75.6441579129 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.58 TOTAL CPU TIME = 281.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 281.9 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 283.3 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 283.5 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213943343 0.0000771935 0.2817286326 2 1.0 -1.9968045966 -0.0009625191 -1.2860328921 3 1.0 1.6543487364 0.0003568602 -1.0140750087 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 283.3 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 283.5 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106663 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 283.9 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 283.8 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.647211789 -75.647211789 0.252492067 0.202587950 2 1 0 -75.878228043 -0.231016255 0.209995715 0.117521645 3 2 0 -75.939114589 -0.060886546 0.033296903 0.058507991 4 3 0 -75.948675246 -0.009560657 0.024520095 0.028199431 5 4 0 -75.951707598 -0.003032352 0.020216790 0.013894324 6 5 0 -75.952388145 -0.000680547 0.007405520 0.006153281 7 6 0 -75.952588680 -0.000200535 0.002391179 0.002722155 8 7 0 -75.952631798 -0.000043118 0.002183496 0.001375497 9 8 0 -75.952644404 -0.000012606 0.000882368 0.000956761 10 9 0 -75.952647849 -0.000003445 0.000493852 0.000505168 11 10 0 -75.952648946 -0.000001097 0.000265649 0.000176795 12 11 0 -75.952649215 -0.000000269 0.000173096 0.000060489 13 12 0 -75.952649265 -0.000000050 0.000031083 0.000027915 14 13 0 -75.952649273 -0.000000009 0.000015582 0.000020933 15 14 0 -75.952649275 -0.000000002 0.000015055 0.000010690 16 15 0 -75.952649276 0.000000000 0.000005936 0.000004101 17 16 0 -75.952649276 0.000000000 0.000001810 0.000001558 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9526492758 AFTER 17 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.13 TOTAL CPU TIME = 286.0 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 286.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9526492758 E(1)= 0.0 E(2)= -0.2826783751 E(MP2)= -76.2353276509 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 286.6 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 286.7 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.84 TOTAL CPU TIME = 288.4 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 288.6 SECONDS, CPU UTILIZATION IS 99.93% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213839237 0.0000631141 0.2754539839 2 1.0 -1.9229137297 -0.0008412351 -1.2353246373 3 1.0 1.5815462018 0.0002375019 -0.9642308469 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 288.4 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 288.6 SECONDS, CPU UTILIZATION IS 99.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109991 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 289.0 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 289.0 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.974579084 -75.974579084 0.006060913 0.008295394 2 1 0 -75.975306368 -0.000727284 0.004681766 0.004996959 3 2 0 -75.975420622 -0.000114254 0.001005606 0.001265744 4 3 0 -75.975439007 -0.000018384 0.000501785 0.000350270 5 4 0 -75.975440591 -0.000001585 0.000198277 0.000109551 6 5 0 -75.975440783 -0.000000191 0.000041780 0.000037451 7 6 0 -75.975440796 -0.000000013 0.000016936 0.000010630 8 7 0 -75.975440797 -0.000000001 0.000005492 0.000003749 9 8 0 -75.975440797 0.000000000 0.000001319 0.000000792 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9754407974 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 290.1 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 290.2 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9754407974 E(1)= 0.0 E(2)= -0.2784877397 E(MP2)= -76.2539285371 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 290.7 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 290.9 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 292.6 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 292.5 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213735131 0.0000490347 0.2691793352 2 1.0 -1.8490228628 -0.0007199511 -1.1846163824 3 1.0 1.5087436673 0.0001181437 -0.9143866851 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 292.6 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 292.5 SECONDS, CPU UTILIZATION IS 100.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110834 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 293.1 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 293.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.994831584 -75.994831584 0.006377538 0.009274781 2 1 0 -75.995658042 -0.000826458 0.004701339 0.005089692 3 2 0 -75.995776817 -0.000118775 0.000875712 0.001273045 4 3 0 -75.995795400 -0.000018583 0.000483753 0.000355557 5 4 0 -75.995796890 -0.000001490 0.000187610 0.000108288 6 5 0 -75.995797052 -0.000000162 0.000036459 0.000031923 7 6 0 -75.995797062 -0.000000010 0.000012654 0.000008750 8 7 0 -75.995797063 -0.000000001 0.000004139 0.000002880 9 8 0 -75.995797063 0.000000000 0.000001175 0.000000635 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9957970627 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 294.2 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 294.4 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9957970627 E(1)= 0.0 E(2)= -0.2744444785 E(MP2)= -76.2702415412 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 294.8 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 295.0 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 296.7 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 296.6 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213631024 0.0000349553 0.2629046865 2 1.0 -1.7751319958 -0.0005986670 -1.1339081276 3 1.0 1.4359411327 -0.0000012145 -0.8645425233 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 296.7 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 296.6 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110968 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 297.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 297.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.011387226 -76.011387226 0.006763413 0.010862868 2 1 0 -76.012328478 -0.000941251 0.004779692 0.005175877 3 2 0 -76.012450876 -0.000122399 0.000911074 0.001307194 4 3 0 -76.012469599 -0.000018722 0.000460627 0.000356896 5 4 0 -76.012470984 -0.000001385 0.000178284 0.000106447 6 5 0 -76.012471122 -0.000000138 0.000042280 0.000026877 7 6 0 -76.012471130 -0.000000008 0.000009281 0.000007114 8 7 0 -76.012471130 -0.000000001 0.000003038 0.000002150 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0124711305 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 298.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 298.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0124711305 E(1)= 0.0 E(2)= -0.2705452596 E(MP2)= -76.2830163901 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 298.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 298.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 300.6 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 300.5 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213526918 0.0000208759 0.2566300378 2 1.0 -1.7012411289 -0.0004773830 -1.0831998727 3 1.0 1.3631385982 -0.0001205728 -0.8146983614 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 300.6 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 300.5 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113907 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 301.1 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 301.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.022550430 -76.022550430 0.007356909 0.012696034 2 1 0 -76.023625886 -0.001075456 0.004857447 0.005263952 3 2 0 -76.023751334 -0.000125448 0.001067557 0.001335272 4 3 0 -76.023770120 -0.000018786 0.000434208 0.000354441 5 4 0 -76.023771397 -0.000001277 0.000169495 0.000103806 6 5 0 -76.023771516 -0.000000118 0.000047034 0.000023768 7 6 0 -76.023771522 -0.000000006 0.000011588 0.000005790 8 7 0 -76.023771522 0.000000000 0.000002340 0.000001560 9 8 0 -76.023771522 0.000000000 0.000001125 0.000000369 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0237715220 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 302.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 302.4 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0237715220 E(1)= 0.0 E(2)= -0.2667898784 E(MP2)= -76.2905614004 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 302.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 302.7 SECONDS, CPU UTILIZATION IS 100.04% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 304.6 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 304.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213422812 0.0000067965 0.2503553891 2 1.0 -1.6273502620 -0.0003560990 -1.0324916178 3 1.0 1.2903360637 -0.0002399310 -0.7648541996 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 304.6 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 304.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113501 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 305.1 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 305.3 SECONDS, CPU UTILIZATION IS 99.94% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.026020803 -76.026020803 0.008947389 0.014583099 2 1 0 -76.027254582 -0.001233779 0.004868638 0.005369015 3 2 0 -76.027383384 -0.000128803 0.001192910 0.001354021 4 3 0 -76.027402156 -0.000018771 0.000406852 0.000348952 5 4 0 -76.027403330 -0.000001174 0.000160804 0.000100189 6 5 0 -76.027403431 -0.000000101 0.000048909 0.000020764 7 6 0 -76.027403436 -0.000000005 0.000013364 0.000004971 8 7 0 -76.027403436 0.000000000 0.000001852 0.000001100 9 8 0 -76.027403436 0.000000000 0.000001043 0.000000261 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0274034363 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 306.2 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 306.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0274034363 E(1)= 0.0 E(2)= -0.2631814461 E(MP2)= -76.2905848823 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 306.8 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 306.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 308.6 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 308.5 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213318706 -0.0000072829 0.2440807404 2 1.0 -1.5534593950 -0.0002348150 -0.9817833630 3 1.0 1.2175335291 -0.0003592892 -0.7150100378 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 308.6 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 308.5 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114022 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 309.1 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 309.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.018674447 -76.018674447 0.011006127 0.016063898 2 1 0 -76.020096216 -0.001421768 0.004800034 0.005501634 3 2 0 -76.020229871 -0.000133655 0.001286685 0.001346688 4 3 0 -76.020248586 -0.000018715 0.000380000 0.000341770 5 4 0 -76.020249668 -0.000001082 0.000152253 0.000095453 6 5 0 -76.020249755 -0.000000087 0.000047623 0.000017636 7 6 0 -76.020249759 -0.000000004 0.000014407 0.000004157 8 7 0 -76.020249759 0.000000000 0.000001390 0.000000750 9 8 0 -76.020249759 0.000000000 0.000000864 0.000000171 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0202497588 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 310.2 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 310.4 SECONDS, CPU UTILIZATION IS 99.94% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0202497588 E(1)= 0.0 E(2)= -0.2597254613 E(MP2)= -76.2799752201 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 310.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 310.7 SECONDS, CPU UTILIZATION IS 100.03% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 312.6 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 312.6 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213214600 -0.0000213623 0.2378060917 2 1.0 -1.4795685281 -0.0001135310 -0.9310751081 3 1.0 1.1447309946 -0.0004786475 -0.6651658759 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 312.6 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 312.6 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114511 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 313.1 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 313.0 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996255143 -75.996255143 0.013345915 0.017186065 2 1 0 -75.997901387 -0.001646244 0.004754111 0.005661988 3 2 0 -75.998042709 -0.000141322 0.001366059 0.001366611 4 3 0 -75.998061392 -0.000018683 0.000394349 0.000334049 5 4 0 -75.998062397 -0.000001005 0.000144515 0.000089655 6 5 0 -75.998062471 -0.000000075 0.000043690 0.000014327 7 6 0 -75.998062474 -0.000000003 0.000014714 0.000003753 8 7 0 -75.998062475 0.000000000 0.000001195 0.000000553 9 8 0 -75.998062475 0.000000000 0.000000695 0.000000133 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9980624746 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 314.2 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9980624746 E(1)= 0.0 E(2)= -0.2564307050 E(MP2)= -76.2544931796 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 314.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 316.4 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 316.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213110493 -0.0000354417 0.2315314430 2 1.0 -1.4056776612 0.0000077530 -0.8803668533 3 1.0 1.0719284600 -0.0005980057 -0.6153217141 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 316.4 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 316.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114284 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 316.9 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 317.1 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.952928995 -75.952928995 0.015915378 0.018259846 2 1 0 -75.954844295 -0.001915299 0.004810910 0.005838647 3 2 0 -75.954997335 -0.000153040 0.001457011 0.001325554 4 3 0 -75.955016055 -0.000018720 0.000438153 0.000326295 5 4 0 -75.955016998 -0.000000943 0.000138387 0.000083143 6 5 0 -75.955017063 -0.000000065 0.000037962 0.000011627 7 6 0 -75.955017065 -0.000000002 0.000014261 0.000003748 8 7 0 -75.955017065 0.000000000 0.000001014 0.000000482 9 8 0 -75.955017065 0.000000000 0.000000480 0.000000115 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9550170652 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 318.1 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 318.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9550170652 E(1)= 0.0 E(2)= -0.2533110351 E(MP2)= -76.2083281003 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 318.7 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 318.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 320.3 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 320.3 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0213006387 -0.0000495211 0.2252567943 2 1.0 -1.3317867943 0.0001290370 -0.8296585984 3 1.0 0.9991259255 -0.0007173639 -0.5654775523 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 320.3 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 320.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116025 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 320.8 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 321.0 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.880627504 -75.880627504 0.018671439 0.019425116 2 1 0 -75.882865459 -0.002237955 0.004885418 0.006031727 3 2 0 -75.883035862 -0.000170403 0.001572540 0.001338830 4 3 0 -75.883054741 -0.000018879 0.000465401 0.000318917 5 4 0 -75.883055641 -0.000000900 0.000134455 0.000076646 6 5 0 -75.883055698 -0.000000058 0.000032052 0.000009931 7 6 0 -75.883055700 -0.000000002 0.000013095 0.000003509 8 7 0 -75.883055700 0.000000000 0.000000846 0.000000420 9 8 0 -75.883055700 0.000000000 0.000000415 0.000000101 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8830557004 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 322.0 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 321.9 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8830557004 E(1)= 0.0 E(2)= -0.2503872889 E(MP2)= -76.1334429893 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 322.6 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 322.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 324.2 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 324.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0212902281 -0.0000636005 0.2189821455 2 1.0 -1.2578959273 0.0002503210 -0.7789503435 3 1.0 0.9263233909 -0.0008367222 -0.5156333905 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 324.2 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 324.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116609 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 324.7 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 324.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.768064609 -75.768064609 0.021581778 0.020693418 2 1 0 -75.770688429 -0.002623820 0.006162292 0.006263605 3 2 0 -75.770884448 -0.000196019 0.001999863 0.001385644 4 3 0 -75.770903663 -0.000019216 0.000484929 0.000312262 5 4 0 -75.770904543 -0.000000879 0.000132742 0.000072045 6 5 0 -75.770904595 -0.000000053 0.000027458 0.000009287 7 6 0 -75.770904597 -0.000000002 0.000011494 0.000003113 8 7 0 -75.770904597 0.000000000 0.000000884 0.000000367 9 8 0 -75.770904597 0.000000000 0.000000237 0.000000090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7709045969 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 325.8 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 325.8 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7709045969 E(1)= 0.0 E(2)= -0.2476873403 E(MP2)= -76.0185919371 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 326.4 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 326.4 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 327.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 328.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0212798175 -0.0000776799 0.2127074968 2 1.0 -1.1840050604 0.0003716050 -0.7282420887 3 1.0 0.8535208564 -0.0009560804 -0.4657892286 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 327.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 328.0 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116845 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 328.4 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 328.3 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.599249974 -75.599249974 0.024653696 0.022055373 2 1 0 -75.602334369 -0.003084396 0.008398852 0.006567855 3 2 0 -75.602568601 -0.000234231 0.002678155 0.001426702 4 3 0 -75.602588390 -0.000019789 0.000507903 0.000306660 5 4 0 -75.602589279 -0.000000889 0.000132792 0.000071575 6 5 0 -75.602589329 -0.000000050 0.000025857 0.000010205 7 6 0 -75.602589330 -0.000000001 0.000009958 0.000002644 8 7 0 -75.602589331 0.000000000 0.000000686 0.000000387 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.6025893305 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 329.5 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 329.6 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.6025893305 E(1)= 0.0 E(2)= -0.2452437950 E(MP2)= -75.8478331255 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 330.1 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 330.2 SECONDS, CPU UTILIZATION IS 99.94% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 331.5 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 331.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128595039 0.0000772908 0.2817762560 2 1.0 -1.9300406105 -0.0008443363 -1.2329730467 3 1.0 1.7221727632 0.0004767042 -1.0678973120 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 331.5 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 331.5 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105411 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 332.1 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 332.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.693642755 -75.693642755 0.174107443 0.158985966 2 1 0 -75.898926759 -0.205284003 0.122708697 0.075619919 3 2 0 -75.943961136 -0.045034378 0.028494560 0.043493125 4 3 0 -75.951837759 -0.007876622 0.026527262 0.023111554 5 4 0 -75.954036862 -0.002199103 0.018620218 0.010618227 6 5 0 -75.954533797 -0.000496935 0.005941156 0.006024151 7 6 0 -75.954675645 -0.000141848 0.003148284 0.002505769 8 7 0 -75.954709693 -0.000034048 0.001331454 0.001546520 9 8 0 -75.954720163 -0.000010470 0.000595668 0.001081795 10 9 0 -75.954722761 -0.000002597 0.000439815 0.000501844 11 10 0 -75.954723400 -0.000000639 0.000197184 0.000137837 12 11 0 -75.954723522 -0.000000122 0.000084726 0.000036944 13 12 0 -75.954723543 -0.000000021 0.000019157 0.000026082 14 13 0 -75.954723547 -0.000000004 0.000011117 0.000015219 15 14 0 -75.954723548 -0.000000001 0.000009506 0.000005960 16 15 0 -75.954723548 0.000000000 0.000002221 0.000002478 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9547235480 AFTER 16 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.99 TOTAL CPU TIME = 334.1 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 334.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9547235480 E(1)= 0.0 E(2)= -0.2829595908 E(MP2)= -76.2376831389 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 334.7 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 334.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 336.5 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 336.6 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128490933 0.0000632114 0.2755016073 2 1.0 -1.8561497436 -0.0007230523 -1.1822647919 3 1.0 1.6493702286 0.0003573460 -1.0180531502 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 336.5 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 336.6 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108898 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 337.1 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 337.0 SECONDS, CPU UTILIZATION IS 100.03% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978243732 -75.978243732 0.005797839 0.009434467 2 1 0 -75.978949270 -0.000705538 0.004653352 0.005189991 3 2 0 -75.979062492 -0.000113223 0.001045482 0.001458872 4 3 0 -75.979080364 -0.000017872 0.000515725 0.000368609 5 4 0 -75.979081931 -0.000001567 0.000192424 0.000113497 6 5 0 -75.979082107 -0.000000176 0.000041126 0.000036015 7 6 0 -75.979082119 -0.000000012 0.000016220 0.000009648 8 7 0 -75.979082120 -0.000000001 0.000005334 0.000003848 9 8 0 -75.979082120 0.000000000 0.000001158 0.000000823 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9790821198 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 338.2 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 338.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9790821198 E(1)= 0.0 E(2)= -0.2787661308 E(MP2)= -76.2578482506 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 338.8 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 338.9 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 340.6 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 340.8 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128386827 0.0000491320 0.2692269586 2 1.0 -1.7822588767 -0.0006017682 -1.1315565370 3 1.0 1.5765676941 0.0002379877 -0.9682089884 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 340.6 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 340.8 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111199 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 341.2 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 341.1 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.000603014 -76.000603014 0.006127835 0.011240485 2 1 0 -76.001401102 -0.000798088 0.004671209 0.005318398 3 2 0 -76.001519874 -0.000118772 0.000947164 0.001529938 4 3 0 -76.001537782 -0.000017907 0.000497775 0.000365447 5 4 0 -76.001539246 -0.000001464 0.000179624 0.000111322 6 5 0 -76.001539391 -0.000000145 0.000035863 0.000029836 7 6 0 -76.001539400 -0.000000009 0.000011815 0.000007719 8 7 0 -76.001539400 -0.000000001 0.000003913 0.000002887 9 8 0 -76.001539400 0.000000000 0.000001024 0.000000644 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0015394004 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 342.3 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 342.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0015394004 E(1)= 0.0 E(2)= -0.2747125698 E(MP2)= -76.2762519702 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 342.9 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 343.0 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 344.8 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 344.6 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128282721 0.0000350526 0.2629523099 2 1.0 -1.7083680098 -0.0004804842 -1.0808482822 3 1.0 1.5037651595 0.0001186295 -0.9183648265 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 344.8 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 344.6 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111885 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 345.3 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 345.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.019982615 -76.019982615 0.006726694 0.012984649 2 1 0 -76.020886906 -0.000904291 0.004696307 0.005426698 3 2 0 -76.021010126 -0.000123220 0.000867317 0.001553382 4 3 0 -76.021028050 -0.000017924 0.000473598 0.000359231 5 4 0 -76.021029402 -0.000001351 0.000168828 0.000108471 6 5 0 -76.021029523 -0.000000121 0.000037448 0.000025086 7 6 0 -76.021029529 -0.000000006 0.000008405 0.000006158 8 7 0 -76.021029530 0.000000000 0.000002778 0.000002086 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0210295297 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 346.3 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 346.2 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0210295297 E(1)= 0.0 E(2)= -0.2707930183 E(MP2)= -76.2918225480 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 346.9 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 346.9 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 348.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 348.8 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128178615 0.0000209732 0.2566776612 2 1.0 -1.6344771428 -0.0003592002 -1.0301400273 3 1.0 1.4309626250 -0.0000007287 -0.8685206647 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 348.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 348.8 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109414 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 349.2 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 349.1 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.034937974 -76.034937974 0.007326326 0.014715058 2 1 0 -76.035966346 -0.001028372 0.004764437 0.005508320 3 2 0 -76.036092664 -0.000126318 0.001070403 0.001555780 4 3 0 -76.036110610 -0.000017946 0.000444630 0.000350619 5 4 0 -76.036111846 -0.000001236 0.000159409 0.000104847 6 5 0 -76.036111948 -0.000000102 0.000043266 0.000022233 7 6 0 -76.036111953 -0.000000005 0.000009737 0.000005347 8 7 0 -76.036111953 0.000000000 0.000002025 0.000001451 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0361119533 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 350.2 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 350.1 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0361119533 E(1)= 0.0 E(2)= -0.2670054645 E(MP2)= -76.3031174178 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 350.8 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 350.7 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 352.5 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 352.6 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128074508 0.0000068938 0.2504030125 2 1.0 -1.5605862759 -0.0002379162 -0.9794317724 3 1.0 1.3581600904 -0.0001200870 -0.8186765029 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 352.5 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 352.6 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111716 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 353.0 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 353.0 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043516932 -76.043516932 0.007918926 0.015971543 2 1 0 -76.044692556 -0.001175625 0.004798805 0.005560872 3 2 0 -76.044820894 -0.000128337 0.001248332 0.001514069 4 3 0 -76.044838856 -0.000017962 0.000413255 0.000340342 5 4 0 -76.044839981 -0.000001125 0.000150493 0.000100144 6 5 0 -76.044840068 -0.000000087 0.000046881 0.000019351 7 6 0 -76.044840071 -0.000000004 0.000012016 0.000004542 8 7 0 -76.044840072 0.000000000 0.000001578 0.000000972 9 8 0 -76.044840072 0.000000000 0.000000803 0.000000234 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0448400716 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 354.1 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 354.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0448400716 E(1)= 0.0 E(2)= -0.2633527370 E(MP2)= -76.3081928087 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 354.7 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 354.9 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 356.5 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 356.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127970402 -0.0000071856 0.2441283638 2 1.0 -1.4866954090 -0.0001166322 -0.9287235176 3 1.0 1.2853575559 -0.0002394452 -0.7688323411 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 356.5 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 356.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112825 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 357.0 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 357.1 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043079089 -76.043079089 0.008885149 0.016782164 2 1 0 -76.044431178 -0.001352089 0.004761432 0.005583492 3 2 0 -76.044561287 -0.000130108 0.001388978 0.001448802 4 3 0 -76.044579228 -0.000017942 0.000381647 0.000329255 5 4 0 -76.044580253 -0.000001024 0.000141497 0.000094010 6 5 0 -76.044580327 -0.000000074 0.000047506 0.000016406 7 6 0 -76.044580330 -0.000000003 0.000013521 0.000003752 8 7 0 -76.044580330 0.000000000 0.000001167 0.000000624 9 8 0 -76.044580330 0.000000000 0.000000686 0.000000140 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0445803298 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 358.1 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 358.1 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0445803298 E(1)= 0.0 E(2)= -0.2598418961 E(MP2)= -76.3044222260 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 358.7 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 358.7 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 360.3 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 360.3 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127866296 -0.0000212650 0.2378537151 2 1.0 -1.4128045421 0.0000046518 -0.8780152627 3 1.0 1.2125550214 -0.0003588034 -0.7189881792 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 360.3 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 360.3 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112005 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 360.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 361.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.030044609 -76.030044609 0.010941544 0.017546243 2 1 0 -76.031608879 -0.001564270 0.004644248 0.005580841 3 2 0 -76.031741818 -0.000132939 0.001498351 0.001396124 4 3 0 -76.031759697 -0.000017879 0.000406483 0.000318405 5 4 0 -76.031760635 -0.000000938 0.000132623 0.000086454 6 5 0 -76.031760698 -0.000000063 0.000045323 0.000013405 7 6 0 -76.031760700 -0.000000002 0.000014224 0.000003767 8 7 0 -76.031760700 0.000000000 0.000000903 0.000000429 9 8 0 -76.031760700 0.000000000 0.000000503 0.000000101 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0317607002 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 362.0 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 361.9 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0317607002 E(1)= 0.0 E(2)= -0.2564835796 E(MP2)= -76.2882442798 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 362.6 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 362.6 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 364.2 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 364.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127762190 -0.0000353444 0.2315790664 2 1.0 -1.3389136751 0.0001259358 -0.8273070079 3 1.0 1.1397524868 -0.0004781616 -0.6691440174 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 364.2 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 364.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115361 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 364.7 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 364.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.999539588 -75.999539588 0.013297729 0.018473497 2 1 0 -76.001358480 -0.001818892 0.004622305 0.005573225 3 2 0 -76.001496947 -0.000138466 0.001594472 0.001370113 4 3 0 -76.001514760 -0.000017814 0.000469721 0.000308662 5 4 0 -76.001515627 -0.000000866 0.000124665 0.000078086 6 5 0 -76.001515681 -0.000000054 0.000040930 0.000011776 7 6 0 -76.001515683 -0.000000002 0.000014178 0.000003662 8 7 0 -76.001515683 0.000000000 0.000000758 0.000000366 9 8 0 -76.001515683 0.000000000 0.000000277 0.000000081 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0015156828 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 365.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 365.8 SECONDS, CPU UTILIZATION IS 100.03% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0015156828 E(1)= 0.0 E(2)= -0.2532917833 E(MP2)= -76.2548074660 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 366.5 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 366.4 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 368.1 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 368.0 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127658084 -0.0000494238 0.2253044177 2 1.0 -1.2650228082 0.0002472198 -0.7765987530 3 1.0 1.0669499523 -0.0005975199 -0.6192998556 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 368.1 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 368.0 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116168 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 368.6 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 368.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.944885738 -75.944885738 0.015909029 0.019595622 2 1 0 -75.947008629 -0.002122890 0.004636236 0.005595028 3 2 0 -75.947156937 -0.000148308 0.001719306 0.001368898 4 3 0 -75.947174731 -0.000017794 0.000509071 0.000300760 5 4 0 -75.947175546 -0.000000815 0.000118853 0.000070123 6 5 0 -75.947175593 -0.000000048 0.000034864 0.000009985 7 6 0 -75.947175595 -0.000000002 0.000013312 0.000003376 8 7 0 -75.947175595 0.000000000 0.000000766 0.000000316 9 8 0 -75.947175595 0.000000000 0.000000223 0.000000070 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9471755951 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 369.7 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 369.9 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9471755951 E(1)= 0.0 E(2)= -0.2502835870 E(MP2)= -76.1974591821 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 370.3 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 370.2 SECONDS, CPU UTILIZATION IS 100.03% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 372.0 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 371.8 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127553977 -0.0000635032 0.2190297689 2 1.0 -1.1911319413 0.0003685038 -0.7258904981 3 1.0 0.9941474177 -0.0007168781 -0.5694556938 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 372.0 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 371.8 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116541 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 372.5 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 372.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.856850990 -75.856850990 0.018712094 0.020831997 2 1 0 -75.859333711 -0.002482721 0.005398968 0.005691393 3 2 0 -75.859498470 -0.000164759 0.002230457 0.001387957 4 3 0 -75.859516411 -0.000017941 0.000538180 0.000295598 5 4 0 -75.859517201 -0.000000790 0.000116000 0.000066325 6 5 0 -75.859517244 -0.000000043 0.000028736 0.000008111 7 6 0 -75.859517246 -0.000000001 0.000011937 0.000002998 8 7 0 -75.859517246 0.000000000 0.000000846 0.000000294 9 8 0 -75.859517246 0.000000000 0.000000173 0.000000056 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8595172458 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 373.6 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 373.8 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8595172458 E(1)= 0.0 E(2)= -0.2474788725 E(MP2)= -76.1069961183 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 374.2 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 374.4 SECONDS, CPU UTILIZATION IS 99.95% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 375.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 375.7 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127449871 -0.0000775826 0.2127551202 2 1.0 -1.1172410744 0.0004897878 -0.6751822433 3 1.0 0.9213448832 -0.0008362363 -0.5196115319 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 375.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 375.7 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116660 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 376.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 376.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.722531873 -75.722531873 0.021635048 0.021994739 2 1 0 -75.725438000 -0.002906127 0.008470732 0.005897820 3 2 0 -75.725629181 -0.000191180 0.002852735 0.001439686 4 3 0 -75.725647536 -0.000018355 0.000565173 0.000294025 5 4 0 -75.725648334 -0.000000798 0.000116066 0.000067110 6 5 0 -75.725648375 -0.000000042 0.000023622 0.000009663 7 6 0 -75.725648377 -0.000000001 0.000010398 0.000002595 8 7 0 -75.725648377 0.000000000 0.000000780 0.000000327 9 8 0 -75.725648377 0.000000000 0.000000216 0.000000066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7256483766 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 377.4 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 377.3 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7256483766 E(1)= 0.0 E(2)= -0.2449009143 E(MP2)= -75.9705492909 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 378.0 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 377.9 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 379.4 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 379.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0043246736 0.0000773881 0.2818238794 2 1.0 -1.8632766245 -0.0007261535 -1.1799132013 3 1.0 1.7899967900 0.0005965483 -1.1217196153 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 379.5 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 379.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2103468 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 380.0 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 380.2 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.720440900 -75.720440900 0.138276426 0.152583435 2 1 0 -75.909337717 -0.188896817 0.079704270 0.067773681 3 2 0 -75.946687261 -0.037349543 0.033139397 0.038098281 4 3 0 -75.953267922 -0.006580661 0.029245859 0.019745766 5 4 0 -75.955053034 -0.001785112 0.015269971 0.007525404 6 5 0 -75.955426858 -0.000373824 0.005748947 0.005654975 7 6 0 -75.955539766 -0.000112909 0.003182270 0.002089309 8 7 0 -75.955567042 -0.000027276 0.001244792 0.001763774 9 8 0 -75.955575390 -0.000008348 0.000700822 0.001047309 10 9 0 -75.955577233 -0.000001844 0.000344731 0.000391174 11 10 0 -75.955577581 -0.000000347 0.000149514 0.000085517 12 11 0 -75.955577636 -0.000000056 0.000031349 0.000027703 13 12 0 -75.955577646 -0.000000009 0.000012797 0.000018659 14 13 0 -75.955577647 -0.000000002 0.000006005 0.000008701 15 14 0 -75.955577648 0.000000000 0.000003412 0.000003719 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9555776480 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.87 TOTAL CPU TIME = 381.9 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 381.8 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9555776480 E(1)= 0.0 E(2)= -0.2831238467 E(MP2)= -76.2387014947 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 382.5 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 382.4 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 384.3 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 384.3 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0043142630 0.0000633087 0.2755492307 2 1.0 -1.7893857576 -0.0006048694 -1.1292049465 3 1.0 1.7171942554 0.0004771900 -1.0718754535 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 384.3 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 384.3 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107279 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 384.8 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 385.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.979871281 -75.979871281 0.006009136 0.010569016 2 1 0 -75.980566684 -0.000695403 0.004640270 0.005342725 3 2 0 -75.980679323 -0.000112640 0.001063821 0.001627506 4 3 0 -75.980696973 -0.000017650 0.000522666 0.000384249 5 4 0 -75.980698531 -0.000001558 0.000189681 0.000116851 6 5 0 -75.980698700 -0.000000168 0.000040750 0.000035321 7 6 0 -75.980698711 -0.000000011 0.000015801 0.000009080 8 7 0 -75.980698712 -0.000000001 0.000005230 0.000003933 9 8 0 -75.980698712 0.000000000 0.000001034 0.000000854 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9806987121 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 386.0 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 385.9 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9806987121 E(1)= 0.0 E(2)= -0.2789286584 E(MP2)= -76.2596273705 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 386.6 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 386.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.84 TOTAL CPU TIME = 388.4 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 388.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0043038523 0.0000492293 0.2692745820 2 1.0 -1.7154948906 -0.0004835854 -1.0784966916 3 1.0 1.6443917209 0.0003578318 -1.0220312917 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 388.4 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 388.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109767 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 389.0 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 389.1 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.003251077 -76.003251077 0.006098392 0.012489196 2 1 0 -76.004035825 -0.000784748 0.004657346 0.005510088 3 2 0 -76.004154608 -0.000118783 0.000982269 0.001687681 4 3 0 -76.004172198 -0.000017590 0.000504989 0.000373799 5 4 0 -76.004173649 -0.000001451 0.000175596 0.000114371 6 5 0 -76.004173786 -0.000000137 0.000035462 0.000028635 7 6 0 -76.004173794 -0.000000008 0.000011324 0.000007113 8 7 0 -76.004173795 -0.000000001 0.000003767 0.000002915 9 8 0 -76.004173795 0.000000000 0.000000904 0.000000662 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0041737947 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 390.1 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 390.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0041737947 E(1)= 0.0 E(2)= -0.2748697264 E(MP2)= -76.2790435211 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 390.7 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 390.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 392.4 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 392.3 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042934417 0.0000351499 0.2629999333 2 1.0 -1.6416040237 -0.0003623014 -1.0277884368 3 1.0 1.5715891863 0.0002384736 -0.9721871298 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 392.4 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 392.3 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110907 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 392.9 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 393.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023991765 -76.023991765 0.006711055 0.014430294 2 1 0 -76.024878392 -0.000886627 0.004659751 0.005650061 3 2 0 -76.025002204 -0.000123812 0.000838289 0.001718587 4 3 0 -76.025019725 -0.000017521 0.000480414 0.000361638 5 4 0 -76.025021059 -0.000001334 0.000163781 0.000111017 6 5 0 -76.025021172 -0.000000113 0.000034735 0.000024278 7 6 0 -76.025021177 -0.000000006 0.000007888 0.000005949 8 7 0 -76.025021178 0.000000000 0.000002595 0.000002062 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0250211778 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 393.9 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 393.9 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0250211778 E(1)= 0.0 E(2)= -0.2709396245 E(MP2)= -76.2959608022 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 394.5 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 394.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 396.3 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 396.2 SECONDS, CPU UTILIZATION IS 100.03% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042830311 0.0000210705 0.2567252846 2 1.0 -1.5677131568 -0.0002410174 -0.9770801819 3 1.0 1.4987866518 0.0001191153 -0.9223429680 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 396.3 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 396.2 SECONDS, CPU UTILIZATION IS 100.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110320 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 396.8 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 396.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.040765505 -76.040765505 0.007318261 0.015849645 2 1 0 -76.041771067 -0.001005561 0.004698291 0.005740931 3 2 0 -76.041898213 -0.000127146 0.001063299 0.001685616 4 3 0 -76.041915716 -0.000017503 0.000450267 0.000348678 5 4 0 -76.041916930 -0.000001214 0.000153955 0.000106817 6 5 0 -76.041917024 -0.000000094 0.000040924 0.000021364 7 6 0 -76.041917029 -0.000000004 0.000008674 0.000005114 8 7 0 -76.041917029 0.000000000 0.000001802 0.000001390 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0419170290 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 397.8 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 397.8 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0419170290 E(1)= 0.0 E(2)= -0.2671350839 E(MP2)= -76.3090521129 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 398.4 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 398.4 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 400.1 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 400.3 SECONDS, CPU UTILIZATION IS 99.95% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042726205 0.0000069911 0.2504506359 2 1.0 -1.4938222899 -0.0001197334 -0.9263719270 3 1.0 1.4259841172 -0.0000002429 -0.8724988062 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 400.1 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 400.3 SECONDS, CPU UTILIZATION IS 99.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098837 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 400.7 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 400.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051782124 -76.051782124 0.007903468 0.016558236 2 1 0 -76.052929374 -0.001147250 0.004738866 0.005762577 3 2 0 -76.053058057 -0.000128683 0.001270830 0.001596609 4 3 0 -76.053075594 -0.000017537 0.000416713 0.000335427 5 4 0 -76.053076694 -0.000001100 0.000145057 0.000101322 6 5 0 -76.053076773 -0.000000079 0.000045407 0.000018570 7 6 0 -76.053076776 -0.000000003 0.000011237 0.000004328 8 7 0 -76.053076777 0.000000000 0.000001382 0.000000893 9 8 0 -76.053076777 0.000000000 0.000000601 0.000000220 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0530767766 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 401.8 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 401.9 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0530767766 E(1)= 0.0 E(2)= -0.2634587505 E(MP2)= -76.3165355272 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 402.4 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 402.6 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 404.0 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 404.2 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042622099 -0.0000070883 0.2441759872 2 1.0 -1.4199314229 0.0000015506 -0.8756636722 3 1.0 1.3531815827 -0.0001196011 -0.8226546444 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 404.0 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 404.2 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101501 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 404.5 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 404.5 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054624997 -76.054624997 0.008464050 0.017045881 2 1 0 -76.055943136 -0.001318139 0.004731794 0.005704217 3 2 0 -76.056072095 -0.000128959 0.001444874 0.001502907 4 3 0 -76.056089655 -0.000017560 0.000382183 0.000322240 5 4 0 -76.056090649 -0.000000994 0.000136129 0.000094092 6 5 0 -76.056090716 -0.000000067 0.000047146 0.000015749 7 6 0 -76.056090719 -0.000000003 0.000013007 0.000003725 8 7 0 -76.056090719 0.000000000 0.000001011 0.000000544 9 8 0 -76.056090719 0.000000000 0.000000519 0.000000122 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0560907193 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 405.6 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 405.8 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0560907193 E(1)= 0.0 E(2)= -0.2599188913 E(MP2)= -76.3160096106 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 406.2 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 406.4 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 407.8 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 408.0 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042517992 -0.0000211677 0.2379013385 2 1.0 -1.3460405560 0.0001228346 -0.8249554173 3 1.0 1.2803790481 -0.0002389594 -0.7728104825 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 407.8 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 408.0 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113670 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 408.4 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 408.3 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.046023709 -76.046023709 0.009537222 0.017666871 2 1 0 -76.047548663 -0.001524953 0.004639560 0.005581464 3 2 0 -76.047677936 -0.000129274 0.001579490 0.001430078 4 3 0 -76.047695428 -0.000017492 0.000407768 0.000309586 5 4 0 -76.047696330 -0.000000902 0.000126934 0.000085243 6 5 0 -76.047696387 -0.000000057 0.000045820 0.000013362 7 6 0 -76.047696390 -0.000000002 0.000013830 0.000003805 8 7 0 -76.047696390 0.000000000 0.000000709 0.000000409 9 8 0 -76.047696390 0.000000000 0.000000324 0.000000085 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0476963898 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 409.5 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 409.6 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0476963898 E(1)= 0.0 E(2)= -0.2565279607 E(MP2)= -76.3042243505 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 410.1 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 410.2 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 411.7 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 411.8 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042413886 -0.0000352471 0.2316266898 2 1.0 -1.2721496891 0.0002441186 -0.7742471625 3 1.0 1.2075765136 -0.0003583176 -0.7229663207 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 411.7 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 411.8 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114572 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 412.2 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 412.2 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.021537905 -76.021537905 0.011061556 0.018529631 2 1 0 -76.023311806 -0.001773901 0.004528829 0.005450017 3 2 0 -76.023443542 -0.000131736 0.001679992 0.001388238 4 3 0 -76.023460889 -0.000017347 0.000484182 0.000298415 5 4 0 -76.023461715 -0.000000826 0.000118175 0.000075696 6 5 0 -76.023461764 -0.000000049 0.000042361 0.000011870 7 6 0 -76.023461765 -0.000000002 0.000013967 0.000003621 8 7 0 -76.023461766 0.000000000 0.000000648 0.000000357 9 8 0 -76.023461766 0.000000000 0.000000246 0.000000060 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0234617656 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 413.4 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 413.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0234617656 E(1)= 0.0 E(2)= -0.2533007353 E(MP2)= -76.2767625008 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 414.0 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 414.1 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 415.4 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 415.4 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042309780 -0.0000493265 0.2253520411 2 1.0 -1.1982588222 0.0003654026 -0.7235389076 3 1.0 1.1347739791 -0.0004776758 -0.6731221589 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 415.4 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 415.4 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115036 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 416.0 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 416.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.975110105 -75.975110105 0.013953738 0.019640849 2 1 0 -75.977180755 -0.002070650 0.004513137 0.005373730 3 2 0 -75.977319074 -0.000138319 0.001856543 0.001381360 4 3 0 -75.977336275 -0.000017201 0.000529240 0.000289741 5 4 0 -75.977337045 -0.000000770 0.000111331 0.000066872 6 5 0 -75.977337088 -0.000000043 0.000036366 0.000010000 7 6 0 -75.977337089 -0.000000001 0.000013247 0.000003287 8 7 0 -75.977337089 0.000000000 0.000000772 0.000000314 9 8 0 -75.977337089 0.000000000 0.000000177 0.000000061 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9773370895 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 417.1 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 417.3 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9773370895 E(1)= 0.0 E(2)= -0.2502525392 E(MP2)= -76.2275896286 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 417.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 417.6 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 419.2 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 419.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042205674 -0.0000634060 0.2190773923 2 1.0 -1.1243679552 0.0004866866 -0.6728306527 3 1.0 1.0619714445 -0.0005970341 -0.6232779970 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 419.2 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 419.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115884 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 419.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 419.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.898417421 -75.898417421 0.017087592 0.020908906 2 1 0 -75.900837356 -0.002419936 0.004505092 0.005401715 3 2 0 -75.900988343 -0.000150987 0.002352249 0.001410315 4 3 0 -75.901005542 -0.000017199 0.000566369 0.000284944 5 4 0 -75.901006286 -0.000000744 0.000107775 0.000063172 6 5 0 -75.901006325 -0.000000039 0.000029541 0.000009216 7 6 0 -75.901006326 -0.000000001 0.000011991 0.000002904 8 7 0 -75.901006326 0.000000000 0.000000895 0.000000309 9 8 0 -75.901006326 0.000000000 0.000000118 0.000000062 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9010063259 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 420.9 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 420.8 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9010063259 E(1)= 0.0 E(2)= -0.2473986542 E(MP2)= -76.1484049801 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 421.4 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 421.4 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 422.9 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 423.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0042101568 -0.0000774854 0.2128027436 2 1.0 -1.0504770883 0.0006079707 -0.6221223979 3 1.0 0.9891689100 -0.0007163923 -0.5734338352 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 422.9 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 423.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116616 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 423.5 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 423.7 SECONDS, CPU UTILIZATION IS 99.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.779913285 -75.779913285 0.020875054 0.022083341 2 1 0 -75.782740292 -0.002827007 0.007374923 0.005563059 3 2 0 -75.782912783 -0.000172491 0.002927924 0.001475881 4 3 0 -75.782930282 -0.000017499 0.000600471 0.000285193 5 4 0 -75.782931032 -0.000000750 0.000107729 0.000064356 6 5 0 -75.782931070 -0.000000038 0.000023106 0.000009356 7 6 0 -75.782931071 -0.000000001 0.000010525 0.000002524 8 7 0 -75.782931071 0.000000000 0.000000935 0.000000296 9 8 0 -75.782931071 0.000000000 0.000000156 0.000000060 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7829310711 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 424.6 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 424.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7829310711 E(1)= 0.0 E(2)= -0.2447563588 E(MP2)= -76.0276874299 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 425.2 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 425.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 426.7 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 426.9 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042101568 0.0000774854 0.2818715028 2 1.0 -1.7965126384 -0.0006079707 -1.1268533559 3 1.0 1.8578208168 0.0007163923 -1.1755419186 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 426.7 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 426.9 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100858 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 427.2 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 427.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.733836416 -75.733836416 0.128820694 0.167079522 2 1 0 -75.913610013 -0.179773597 0.066358060 0.068534422 3 2 0 -75.947510563 -0.033900549 0.041045797 0.038856337 4 3 0 -75.953386749 -0.005876186 0.030556324 0.016946086 5 4 0 -75.954976239 -0.001589490 0.012754948 0.007761644 6 5 0 -75.955292827 -0.000316588 0.005428980 0.005235001 7 6 0 -75.955396875 -0.000104048 0.002684836 0.002053839 8 7 0 -75.955420313 -0.000023438 0.001403131 0.001729043 9 8 0 -75.955427258 -0.000006945 0.000610686 0.000888519 10 9 0 -75.955428525 -0.000001267 0.000332796 0.000282752 11 10 0 -75.955428728 -0.000000203 0.000089333 0.000058001 12 11 0 -75.955428753 -0.000000026 0.000022824 0.000028552 13 12 0 -75.955428757 -0.000000004 0.000009101 0.000012221 14 13 0 -75.955428758 -0.000000001 0.000003624 0.000004592 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9554287579 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.75 TOTAL CPU TIME = 429.0 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 429.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9554287579 E(1)= 0.0 E(2)= -0.2831609633 E(MP2)= -76.2385897211 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 429.6 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 429.8 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 431.4 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 431.4 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042205674 0.0000634060 0.2755968541 2 1.0 -1.7226217715 -0.0004866866 -1.0761451011 3 1.0 1.7850182822 0.0005970341 -1.1256977568 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 431.4 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 431.4 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2103830 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 432.0 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 432.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.979748618 -75.979748618 0.006017167 0.010589090 2 1 0 -75.980444263 -0.000695645 0.004641734 0.005350804 3 2 0 -75.980556953 -0.000112691 0.001065365 0.001631384 4 3 0 -75.980574623 -0.000017670 0.000522474 0.000384403 5 4 0 -75.980576181 -0.000001558 0.000189764 0.000117024 6 5 0 -75.980576349 -0.000000168 0.000040804 0.000035382 7 6 0 -75.980576360 -0.000000011 0.000015796 0.000009101 8 7 0 -75.980576362 -0.000000001 0.000005229 0.000003939 9 8 0 -75.980576362 0.000000000 0.000001046 0.000000855 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9805763616 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 433.1 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 433.3 SECONDS, CPU UTILIZATION IS 99.95% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9805763616 E(1)= 0.0 E(2)= -0.2789636476 E(MP2)= -76.2595400092 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 433.7 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 433.6 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 435.5 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 435.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042309780 0.0000493265 0.2693222054 2 1.0 -1.6487309046 -0.0003654026 -1.0254368462 3 1.0 1.7122157477 0.0004776758 -1.0758535950 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 435.5 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 435.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106408 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 436.1 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 436.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.003156655 -76.003156655 0.006097924 0.012514196 2 1 0 -76.003941739 -0.000785083 0.004659354 0.005519231 3 2 0 -76.004060609 -0.000118871 0.000984263 0.001691481 4 3 0 -76.004078218 -0.000017609 0.000504849 0.000373688 5 4 0 -76.004079669 -0.000001451 0.000175673 0.000114524 6 5 0 -76.004079806 -0.000000137 0.000035507 0.000028671 7 6 0 -76.004079814 -0.000000008 0.000011318 0.000007127 8 7 0 -76.004079815 -0.000000001 0.000003766 0.000002919 9 8 0 -76.004079815 0.000000000 0.000000906 0.000000663 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0040798149 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 437.2 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 437.1 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0040798149 E(1)= 0.0 E(2)= -0.2749026633 E(MP2)= -76.2789824782 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 437.8 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 437.8 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 439.5 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 439.7 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042413886 0.0000352471 0.2630475567 2 1.0 -1.5748400376 -0.0002441186 -0.9747285914 3 1.0 1.6394132131 0.0003583176 -1.0260094331 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 439.5 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 439.7 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109000 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 440.1 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 440.0 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023925489 -76.023925489 0.006711325 0.014450125 2 1 0 -76.024812585 -0.000887096 0.004662032 0.005659104 3 2 0 -76.024936507 -0.000123922 0.000837035 0.001721226 4 3 0 -76.024954047 -0.000017540 0.000480255 0.000361404 5 4 0 -76.024955380 -0.000001334 0.000163871 0.000111147 6 5 0 -76.024955493 -0.000000113 0.000034711 0.000024291 7 6 0 -76.024955499 -0.000000006 0.000007880 0.000005953 8 7 0 -76.024955499 0.000000000 0.000002593 0.000002065 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0249554991 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 441.0 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 441.0 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0249554991 E(1)= 0.0 E(2)= -0.2709704956 E(MP2)= -76.2959259947 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 441.6 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 441.6 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 443.4 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 443.5 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042517992 0.0000211677 0.2567729080 2 1.0 -1.5009491707 -0.0001228346 -0.9240203365 3 1.0 1.5666106786 0.0002389594 -0.9761652713 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 443.4 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 443.5 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109929 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 443.9 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 443.8 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.040723898 -76.040723898 0.007318998 0.015854089 2 1 0 -76.041730152 -0.001006254 0.004698836 0.005748790 3 2 0 -76.041857413 -0.000127262 0.001062345 0.001686249 4 3 0 -76.041874937 -0.000017524 0.000450083 0.000348442 5 4 0 -76.041876151 -0.000001214 0.000154082 0.000106929 6 5 0 -76.041876245 -0.000000094 0.000040923 0.000021380 7 6 0 -76.041876250 -0.000000004 0.000008693 0.000005117 8 7 0 -76.041876250 0.000000000 0.000001798 0.000001392 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0418762499 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 444.9 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 444.8 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0418762499 E(1)= 0.0 E(2)= -0.2671639393 E(MP2)= -76.3090401893 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 445.5 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 445.4 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 447.2 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 447.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042622099 0.0000070883 0.2504982593 2 1.0 -1.4270583038 -0.0000015506 -0.8733120816 3 1.0 1.4938081440 0.0001196011 -0.9263211095 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 447.2 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 447.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2099236 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 447.8 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 447.7 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051755979 -76.051755979 0.007904425 0.016554168 2 1 0 -76.052904263 -0.001148284 0.004740246 0.005768546 3 2 0 -76.053033054 -0.000128791 0.001270062 0.001596032 4 3 0 -76.053050615 -0.000017561 0.000416511 0.000335260 5 4 0 -76.053051714 -0.000001100 0.000145228 0.000101422 6 5 0 -76.053051794 -0.000000080 0.000045434 0.000018592 7 6 0 -76.053051797 -0.000000003 0.000011262 0.000004333 8 7 0 -76.053051797 0.000000000 0.000001382 0.000000894 9 8 0 -76.053051797 0.000000000 0.000000637 0.000000220 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0530517975 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 448.9 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 449.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0530517975 E(1)= 0.0 E(2)= -0.2634857479 E(MP2)= -76.3165375454 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 449.5 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 449.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 451.1 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 451.2 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042726205 -0.0000069911 0.2442236106 2 1.0 -1.3531674369 0.0001197334 -0.8226038268 3 1.0 1.4210056095 0.0000002429 -0.8764769476 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 451.1 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 451.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101102 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 451.6 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 451.5 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054595564 -76.054595564 0.008465298 0.017040509 2 1 0 -76.055915203 -0.001319639 0.004733909 0.005708749 3 2 0 -76.056044269 -0.000129066 0.001443784 0.001501809 4 3 0 -76.056061854 -0.000017586 0.000381996 0.000322174 5 4 0 -76.056062849 -0.000000994 0.000136338 0.000094194 6 5 0 -76.056062916 -0.000000068 0.000047184 0.000015777 7 6 0 -76.056062919 -0.000000003 0.000013044 0.000003722 8 7 0 -76.056062919 0.000000000 0.000001015 0.000000545 9 8 0 -76.056062919 0.000000000 0.000000520 0.000000122 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0560629191 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 452.7 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 452.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0560629191 E(1)= 0.0 E(2)= -0.2599443069 E(MP2)= -76.3160072260 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 453.3 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 453.4 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 454.9 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 455.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042830311 -0.0000210705 0.2379489619 2 1.0 -1.2792765699 0.0002410174 -0.7718955719 3 1.0 1.3482030749 -0.0001191153 -0.8266327858 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 454.9 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 455.0 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113536 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 455.5 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 455.4 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.045956690 -76.045956690 0.009521142 0.017662579 2 1 0 -76.047483725 -0.001527034 0.004641493 0.005586294 3 2 0 -76.047613138 -0.000129413 0.001577354 0.001428854 4 3 0 -76.047630657 -0.000017519 0.000407104 0.000309633 5 4 0 -76.047631559 -0.000000902 0.000127175 0.000085360 6 5 0 -76.047631617 -0.000000058 0.000045849 0.000013353 7 6 0 -76.047631619 -0.000000002 0.000013863 0.000003804 8 7 0 -76.047631619 0.000000000 0.000000712 0.000000409 9 8 0 -76.047631619 0.000000000 0.000000328 0.000000085 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0476316189 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 456.6 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 456.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0476316189 E(1)= 0.0 E(2)= -0.2565521560 E(MP2)= -76.3041837749 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 457.2 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 457.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 458.8 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 458.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0042934417 -0.0000351499 0.2316743132 2 1.0 -1.2053857030 0.0003623014 -0.7211873171 3 1.0 1.2754005404 -0.0002384736 -0.7767886240 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 458.8 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 458.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115438 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 459.3 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 459.5 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.021374084 -76.021374084 0.011136908 0.018527453 2 1 0 -76.023150753 -0.001776670 0.004533057 0.005457197 3 2 0 -76.023282719 -0.000131965 0.001676609 0.001387277 4 3 0 -76.023300096 -0.000017378 0.000483067 0.000298586 5 4 0 -76.023300923 -0.000000826 0.000118455 0.000075841 6 5 0 -76.023300972 -0.000000049 0.000042362 0.000011863 7 6 0 -76.023300974 -0.000000002 0.000013998 0.000003621 8 7 0 -76.023300974 0.000000000 0.000000650 0.000000357 9 8 0 -76.023300974 0.000000000 0.000000243 0.000000061 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0233009742 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 460.4 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 460.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0233009742 E(1)= 0.0 E(2)= -0.2533241292 E(MP2)= -76.2766251034 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 461.0 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 461.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.50 TOTAL CPU TIME = 462.5 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 462.7 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0043038523 -0.0000492293 0.2253996645 2 1.0 -1.1314948361 0.0004835854 -0.6704790622 3 1.0 1.2025980058 -0.0003578318 -0.7269444622 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 462.5 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 462.7 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116121 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 463.1 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 463.0 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.974750476 -75.974750476 0.013865036 0.019641157 2 1 0 -75.976824724 -0.002074248 0.004518880 0.005384646 3 2 0 -75.976963431 -0.000138706 0.001846973 0.001380822 4 3 0 -75.976980670 -0.000017239 0.000527486 0.000290033 5 4 0 -75.976981441 -0.000000771 0.000111669 0.000067049 6 5 0 -75.976981484 -0.000000043 0.000036344 0.000009995 7 6 0 -75.976981486 -0.000000001 0.000013273 0.000003290 8 7 0 -75.976981486 0.000000000 0.000000773 0.000000313 9 8 0 -75.976981486 0.000000000 0.000000174 0.000000061 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9769814857 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 464.2 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 464.3 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9769814857 E(1)= 0.0 E(2)= -0.2502756632 E(MP2)= -76.2272571489 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 464.8 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 465.0 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.50 TOTAL CPU TIME = 466.3 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 466.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0043142630 -0.0000633087 0.2191250157 2 1.0 -1.0576039692 0.0006048694 -0.6197708073 3 1.0 1.1297954713 -0.0004771900 -0.6771003003 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 466.3 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 466.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116586 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 466.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 466.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.897699030 -75.897699030 0.016961210 0.020911378 2 1 0 -75.900123649 -0.002424619 0.004513047 0.005417085 3 2 0 -75.900275268 -0.000151620 0.002340615 0.001409838 4 3 0 -75.900292518 -0.000017250 0.000563811 0.000285327 5 4 0 -75.900293264 -0.000000746 0.000108184 0.000063365 6 5 0 -75.900293303 -0.000000039 0.000029533 0.000009206 7 6 0 -75.900293304 -0.000000001 0.000012011 0.000002908 8 7 0 -75.900293304 0.000000000 0.000000890 0.000000308 9 8 0 -75.900293304 0.000000000 0.000000129 0.000000062 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9002933042 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 467.9 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 467.8 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9002933042 E(1)= 0.0 E(2)= -0.2474223160 E(MP2)= -76.1477156202 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 468.5 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 468.5 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 470.0 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 470.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0043246736 -0.0000773881 0.2128503670 2 1.0 -0.9837131022 0.0007261535 -0.5690625525 3 1.0 1.0569929368 -0.0005965483 -0.6272561385 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 470.0 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 470.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116883 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 470.6 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 470.7 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.778569250 -75.778569250 0.020701196 0.022088746 2 1 0 -75.781402487 -0.002833237 0.007578984 0.005583241 3 2 0 -75.781575991 -0.000173504 0.002916475 0.001474093 4 3 0 -75.781593556 -0.000017565 0.000597043 0.000285581 5 4 0 -75.781594309 -0.000000753 0.000108202 0.000064545 6 5 0 -75.781594346 -0.000000038 0.000023176 0.000009377 7 6 0 -75.781594347 -0.000000001 0.000010547 0.000002528 8 7 0 -75.781594348 0.000000000 0.000000923 0.000000297 9 8 0 -75.781594348 0.000000000 0.000000147 0.000000060 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7815943475 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 471.7 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 471.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7815943475 E(1)= 0.0 E(2)= -0.2447818493 E(MP2)= -76.0263761968 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 472.3 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 472.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 473.8 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 473.9 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127449871 0.0000775826 0.2819191262 2 1.0 -1.7297486524 -0.0004897878 -1.0737935105 3 1.0 1.9256448435 0.0008362363 -1.2293642219 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 473.8 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 473.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102943 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 474.3 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 474.2 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.736909700 -75.736909700 0.138377470 0.165593943 2 1 0 -75.913248210 -0.176338509 0.075392964 0.066954475 3 2 0 -75.946574582 -0.033326373 0.040779904 0.038894182 4 3 0 -75.952307670 -0.005733088 0.029454108 0.015704281 5 4 0 -75.953844621 -0.001536950 0.012814818 0.007710176 6 5 0 -75.954162169 -0.000317548 0.005526848 0.005049942 7 6 0 -75.954266756 -0.000104587 0.002748863 0.002113968 8 7 0 -75.954290624 -0.000023869 0.001533637 0.001642352 9 8 0 -75.954297387 -0.000006762 0.000598720 0.000797759 10 9 0 -75.954298574 -0.000001187 0.000278961 0.000251651 11 10 0 -75.954298751 -0.000000177 0.000094869 0.000058289 12 11 0 -75.954298772 -0.000000021 0.000013545 0.000031256 13 12 0 -75.954298775 -0.000000003 0.000009843 0.000012330 14 13 0 -75.954298775 0.000000000 0.000002329 0.000004048 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9542987752 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.75 TOTAL CPU TIME = 476.1 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 476.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9542987752 E(1)= 0.0 E(2)= -0.2830702836 E(MP2)= -76.2373690588 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 476.7 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 476.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 478.5 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 478.7 SECONDS, CPU UTILIZATION IS 99.96% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127553977 0.0000635032 0.2756444775 2 1.0 -1.6558577854 -0.0003685038 -1.0230852557 3 1.0 1.8528423090 0.0007168781 -1.1795200601 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 478.5 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 478.7 SECONDS, CPU UTILIZATION IS 99.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107949 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 479.1 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 479.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.977903158 -75.977903158 0.005823080 0.009511224 2 1 0 -75.978609361 -0.000706203 0.004658222 0.005209163 3 2 0 -75.978722759 -0.000113398 0.001050356 0.001472937 4 3 0 -75.978740687 -0.000017928 0.000515299 0.000368391 5 4 0 -75.978742253 -0.000001566 0.000192640 0.000113875 6 5 0 -75.978742429 -0.000000176 0.000041299 0.000036168 7 6 0 -75.978742441 -0.000000012 0.000016211 0.000009710 8 7 0 -75.978742442 -0.000000001 0.000005333 0.000003863 9 8 0 -75.978742442 0.000000000 0.000001171 0.000000824 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9787424418 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 480.2 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 480.3 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9787424418 E(1)= 0.0 E(2)= -0.2788706741 E(MP2)= -76.2576131159 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 480.8 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 481.0 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 482.6 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 482.6 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127658084 0.0000494238 0.2693698288 2 1.0 -1.5819669185 -0.0002472198 -0.9723770008 3 1.0 1.7800397745 0.0005975199 -1.1296758982 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 482.6 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 482.6 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110836 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 483.2 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 483.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.000353951 -76.000353951 0.006126667 0.011296897 2 1 0 -76.001152973 -0.000799022 0.004677188 0.005338662 3 2 0 -76.001272020 -0.000119047 0.000953369 0.001539367 4 3 0 -76.001289981 -0.000017961 0.000497381 0.000364778 5 4 0 -76.001291445 -0.000001463 0.000179805 0.000111621 6 5 0 -76.001291590 -0.000000145 0.000036013 0.000029939 7 6 0 -76.001291599 -0.000000009 0.000011801 0.000007764 8 7 0 -76.001291599 -0.000000001 0.000003911 0.000002897 9 8 0 -76.001291599 0.000000000 0.000001030 0.000000644 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0012915995 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 484.3 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 484.5 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0012915995 E(1)= 0.0 E(2)= -0.2748109030 E(MP2)= -76.2761025024 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 484.9 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 484.8 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 486.8 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 486.7 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127762190 0.0000353444 0.2630951801 2 1.0 -1.5080760516 -0.0001259358 -0.9216687460 3 1.0 1.7072372399 0.0004781616 -1.0798317364 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 486.8 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 486.7 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111621 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 487.3 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 487.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.019826342 -76.019826342 0.006727534 0.013018122 2 1 0 -76.020731975 -0.000905633 0.004697288 0.005445942 3 2 0 -76.020855524 -0.000123550 0.000864093 0.001558802 4 3 0 -76.020873504 -0.000017980 0.000473135 0.000358391 5 4 0 -76.020874855 -0.000001351 0.000169061 0.000108713 6 5 0 -76.020874976 -0.000000121 0.000037382 0.000025121 7 6 0 -76.020874982 -0.000000006 0.000008388 0.000006168 8 7 0 -76.020874983 0.000000000 0.000002771 0.000002092 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0208749829 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 488.3 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 488.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0208749829 E(1)= 0.0 E(2)= -0.2708850960 E(MP2)= -76.2917600789 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 488.9 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 489.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 490.6 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 490.6 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127866296 0.0000212650 0.2568205314 2 1.0 -1.4341851847 -0.0000046518 -0.8709604911 3 1.0 1.6344347054 0.0003588034 -1.0299875746 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 490.6 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 490.6 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109778 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 491.1 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 491.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.034865919 -76.034865919 0.007328285 0.014715871 2 1 0 -76.035896314 -0.001030394 0.004766292 0.005524680 3 2 0 -76.036022965 -0.000126652 0.001068308 0.001556801 4 3 0 -76.036040975 -0.000018009 0.000444074 0.000349847 5 4 0 -76.036042210 -0.000001235 0.000159754 0.000105062 6 5 0 -76.036042312 -0.000000102 0.000043278 0.000022284 7 6 0 -76.036042317 -0.000000005 0.000009783 0.000005359 8 7 0 -76.036042317 0.000000000 0.000002025 0.000001454 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0360423174 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 492.1 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 492.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0360423174 E(1)= 0.0 E(2)= -0.2670914503 E(MP2)= -76.3031337677 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 492.7 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 492.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 494.5 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 494.4 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127970402 0.0000071856 0.2505458827 2 1.0 -1.3602943177 0.0001166322 -0.8202522362 3 1.0 1.5616321708 0.0002394452 -0.9801434128 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 494.5 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 494.4 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111351 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 495.0 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 495.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043503561 -76.043503561 0.007921277 0.015952633 2 1 0 -76.044682234 -0.001178673 0.004803173 0.005573469 3 2 0 -76.044810874 -0.000128640 0.001246714 0.001512110 4 3 0 -76.044828909 -0.000018035 0.000412626 0.000339787 5 4 0 -76.044830034 -0.000001125 0.000150967 0.000100361 6 5 0 -76.044830121 -0.000000087 0.000046970 0.000019420 7 6 0 -76.044830125 -0.000000004 0.000012099 0.000004559 8 7 0 -76.044830125 0.000000000 0.000001582 0.000000976 9 8 0 -76.044830125 0.000000000 0.000000813 0.000000234 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0448301249 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 496.1 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 496.3 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0448301249 E(1)= 0.0 E(2)= -0.2634331231 E(MP2)= -76.3082632481 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 496.7 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 496.6 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 498.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 498.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128074508 -0.0000068938 0.2442712340 2 1.0 -1.2864034508 0.0002379162 -0.7695439814 3 1.0 1.4888296363 0.0001200870 -0.9302992509 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 498.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 498.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113027 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 499.0 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 499.2 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043070346 -76.043070346 0.008988813 0.016761613 2 1 0 -76.044426879 -0.001356533 0.004767650 0.005593725 3 2 0 -76.044557282 -0.000130403 0.001386341 0.001445544 4 3 0 -76.044575302 -0.000018020 0.000381035 0.000328982 5 4 0 -76.044576327 -0.000001025 0.000142089 0.000094262 6 5 0 -76.044576401 -0.000000074 0.000047612 0.000016488 7 6 0 -76.044576404 -0.000000003 0.000013627 0.000003772 8 7 0 -76.044576404 0.000000000 0.000001175 0.000000628 9 8 0 -76.044576404 0.000000000 0.000000683 0.000000141 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0445764042 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 500.1 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 500.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0445764042 E(1)= 0.0 E(2)= -0.2599175256 E(MP2)= -76.3044939298 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 500.7 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 500.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 502.3 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 502.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128178615 -0.0000209732 0.2379965853 2 1.0 -1.2125125839 0.0003592002 -0.7188357265 3 1.0 1.4160271017 0.0000007287 -0.8804550891 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 502.3 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 502.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111498 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 502.9 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 503.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.029939689 -76.029939689 0.011105159 0.017530254 2 1 0 -76.031510153 -0.001570463 0.004650372 0.005592859 3 2 0 -76.031643485 -0.000133332 0.001492861 0.001392578 4 3 0 -76.031661445 -0.000017961 0.000404533 0.000318448 5 4 0 -76.031662384 -0.000000939 0.000133323 0.000086775 6 5 0 -76.031662448 -0.000000064 0.000045405 0.000013501 7 6 0 -76.031662450 -0.000000003 0.000014317 0.000003759 8 7 0 -76.031662450 0.000000000 0.000000911 0.000000429 9 8 0 -76.031662450 0.000000000 0.000000492 0.000000107 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0316624505 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 504.0 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 504.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0316624505 E(1)= 0.0 E(2)= -0.2565555552 E(MP2)= -76.2882180057 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 504.6 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 504.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 506.2 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 506.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128282721 -0.0000350526 0.2317219366 2 1.0 -1.1386217170 0.0004804842 -0.6681274717 3 1.0 1.3432245672 -0.0001186295 -0.8306109273 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 506.2 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 506.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115201 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 506.7 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 506.9 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.999162294 -75.999162294 0.013533735 0.018463995 2 1 0 -76.000989485 -0.001827192 0.004634510 0.005592358 3 2 0 -76.001128623 -0.000139137 0.001585462 0.001367221 4 3 0 -76.001146528 -0.000017906 0.000466286 0.000309036 5 4 0 -76.001147397 -0.000000869 0.000125500 0.000078503 6 5 0 -76.001147452 -0.000000055 0.000040930 0.000011753 7 6 0 -76.001147454 -0.000000002 0.000014269 0.000003661 8 7 0 -76.001147454 0.000000000 0.000000771 0.000000366 9 8 0 -76.001147454 0.000000000 0.000000308 0.000000084 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0011474540 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 507.9 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 507.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0011474540 E(1)= 0.0 E(2)= -0.2533613959 E(MP2)= -76.2545088499 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 508.5 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 508.5 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 510.1 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 510.1 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128386827 -0.0000491320 0.2254472879 2 1.0 -1.0647308500 0.0006017682 -0.6174192168 3 1.0 1.2704220326 -0.0002379877 -0.7807667655 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 510.1 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 510.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115938 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 510.6 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 510.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.943938680 -75.943938680 0.016224890 0.019593521 2 1 0 -75.946072465 -0.002133784 0.004652982 0.005625432 3 2 0 -75.946221951 -0.000149487 0.001693652 0.001367029 4 3 0 -75.946239857 -0.000017905 0.000503823 0.000301439 5 4 0 -75.946240676 -0.000000819 0.000119872 0.000070646 6 5 0 -75.946240724 -0.000000048 0.000034798 0.000009971 7 6 0 -75.946240726 -0.000000002 0.000013378 0.000003381 8 7 0 -75.946240726 0.000000000 0.000000751 0.000000321 9 8 0 -75.946240726 0.000000000 0.000000217 0.000000072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9462407259 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 511.7 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 511.7 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9462407259 E(1)= 0.0 E(2)= -0.2503524644 E(MP2)= -76.1965931903 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 512.3 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 512.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 513.9 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 513.9 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128490933 -0.0000632114 0.2191726391 2 1.0 -0.9908399831 0.0007230523 -0.5667109619 3 1.0 1.1976194981 -0.0003573460 -0.7309226036 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 513.9 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 513.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116330 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 514.5 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 514.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.854840757 -75.854840757 0.019111148 0.020838302 2 1 0 -75.857337800 -0.002497043 0.005520469 0.005735355 3 2 0 -75.857504540 -0.000166740 0.002199016 0.001386172 4 3 0 -75.857522622 -0.000018082 0.000530867 0.000296473 5 4 0 -75.857523418 -0.000000796 0.000117229 0.000066866 6 5 0 -75.857523462 -0.000000044 0.000028710 0.000008105 7 6 0 -75.857523464 -0.000000001 0.000011975 0.000003005 8 7 0 -75.857523464 0.000000000 0.000000830 0.000000291 9 8 0 -75.857523464 0.000000000 0.000000186 0.000000060 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8575234637 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 515.6 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 515.5 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8575234637 E(1)= 0.0 E(2)= -0.2475494283 E(MP2)= -76.1050728920 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 516.2 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 516.2 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 517.7 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 517.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128595039 -0.0000772908 0.2128979904 2 1.0 -0.9169491162 0.0008443363 -0.5160027071 3 1.0 1.1248169635 -0.0004767042 -0.6810784418 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 517.7 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 517.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116922 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 518.2 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 518.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.718644651 -75.718644651 0.022120315 0.022017909 2 1 0 -75.721569917 -0.002925266 0.008570469 0.005956511 3 2 0 -75.721764320 -0.000194402 0.002820243 0.001447193 4 3 0 -75.721782853 -0.000018533 0.000555756 0.000294873 5 4 0 -75.721783658 -0.000000806 0.000117481 0.000067612 6 5 0 -75.721783701 -0.000000042 0.000023824 0.000009730 7 6 0 -75.721783702 -0.000000001 0.000010422 0.000002602 8 7 0 -75.721783702 0.000000000 0.000000800 0.000000334 9 8 0 -75.721783702 0.000000000 0.000000213 0.000000067 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7217837020 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 519.4 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 519.4 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7217837020 E(1)= 0.0 E(2)= -0.2449768928 E(MP2)= -75.9667605948 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 520.0 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 520.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 521.4 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 521.6 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0212798175 0.0000776799 0.2819667496 2 1.0 -1.6629846663 -0.0003716050 -1.0207336652 3 1.0 1.9934688703 0.0009560804 -1.2831865252 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 521.5 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 521.6 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106391 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 522.0 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 521.9 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.729983269 -75.729983269 0.167612239 0.157008545 2 1 0 -75.908206606 -0.178223338 0.107445720 0.063806620 3 2 0 -75.943741059 -0.035534453 0.033460680 0.038036473 4 3 0 -75.949863586 -0.006122526 0.026576009 0.016318897 5 4 0 -75.951493853 -0.001630267 0.014881895 0.007020842 6 5 0 -75.951864415 -0.000370562 0.005463595 0.005069904 7 6 0 -75.951979357 -0.000114942 0.002992494 0.002105505 8 7 0 -75.952007508 -0.000028151 0.001411096 0.001542158 9 8 0 -75.952015267 -0.000007759 0.000614831 0.000749550 10 9 0 -75.952016665 -0.000001398 0.000282419 0.000264326 11 10 0 -75.952016886 -0.000000221 0.000104040 0.000073423 12 11 0 -75.952016917 -0.000000031 0.000035745 0.000027266 13 12 0 -75.952016921 -0.000000004 0.000008645 0.000014400 14 13 0 -75.952016922 -0.000000001 0.000005990 0.000007034 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9520169218 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.76 TOTAL CPU TIME = 523.7 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 523.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9520169218 E(1)= 0.0 E(2)= -0.2828612979 E(MP2)= -76.2348782197 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 524.3 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 524.5 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 526.2 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 526.1 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0212902281 0.0000636005 0.2756921009 2 1.0 -1.5890937994 -0.0002503210 -0.9700254103 3 1.0 1.9206663358 0.0008367222 -1.2333423634 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 526.2 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 526.1 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110027 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 526.7 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 526.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.974106341 -75.974106341 0.006118769 0.008280030 2 1 0 -75.974834516 -0.000728175 0.004690168 0.005019920 3 2 0 -75.974949118 -0.000114602 0.001014534 0.001278530 4 3 0 -75.974967588 -0.000018470 0.000501276 0.000348899 5 4 0 -75.974969171 -0.000001584 0.000198480 0.000109902 6 5 0 -75.974969362 -0.000000191 0.000042093 0.000037654 7 6 0 -75.974969376 -0.000000013 0.000016937 0.000010734 8 7 0 -75.974969377 -0.000000001 0.000005496 0.000003768 9 8 0 -75.974969377 0.000000000 0.000001326 0.000000792 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9749693774 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 527.8 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 528.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9749693774 E(1)= 0.0 E(2)= -0.2786605219 E(MP2)= -76.2536298993 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 528.5 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 528.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 530.3 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 530.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213006387 0.0000495211 0.2694174522 2 1.0 -1.5152029324 -0.0001290370 -0.9193171554 3 1.0 1.8478638012 0.0007173639 -1.1834982015 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 530.3 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 530.2 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111571 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 530.8 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 530.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.994535101 -75.994535101 0.006445485 0.009329752 2 1 0 -75.995362890 -0.000827789 0.004711103 0.005112506 3 2 0 -75.995482149 -0.000119259 0.000887471 0.001284043 4 3 0 -75.995500817 -0.000018668 0.000483144 0.000353893 5 4 0 -75.995502306 -0.000001489 0.000187781 0.000108525 6 5 0 -75.995502468 -0.000000162 0.000036741 0.000032087 7 6 0 -75.995502478 -0.000000010 0.000012641 0.000008836 8 7 0 -75.995502479 -0.000000001 0.000004140 0.000002892 9 8 0 -75.995502479 0.000000000 0.000001189 0.000000634 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9955024788 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 532.0 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 532.2 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9955024788 E(1)= 0.0 E(2)= -0.2746067431 E(MP2)= -76.2701092219 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 532.6 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 532.5 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 534.4 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 534.4 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213110493 0.0000354417 0.2631428035 2 1.0 -1.4413120655 -0.0000077530 -0.8686089006 3 1.0 1.7750612667 0.0005980057 -1.1336540397 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 534.4 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 534.4 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111194 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 535.0 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 535.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.011274741 -76.011274741 0.006822407 0.010880677 2 1 0 -76.012218028 -0.000943287 0.004781320 0.005196628 3 2 0 -76.012340964 -0.000122936 0.000907934 0.001312522 4 3 0 -76.012359780 -0.000018816 0.000459858 0.000355238 5 4 0 -76.012361163 -0.000001384 0.000178571 0.000106631 6 5 0 -76.012361302 -0.000000138 0.000042207 0.000027031 7 6 0 -76.012361309 -0.000000008 0.000009266 0.000007190 8 7 0 -76.012361310 -0.000000001 0.000003044 0.000002159 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0123613101 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 536.0 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 536.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0123613101 E(1)= 0.0 E(2)= -0.2706969379 E(MP2)= -76.2830582480 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 536.6 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 536.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 538.3 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 538.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213214600 0.0000213623 0.2568681548 2 1.0 -1.3674211986 0.0001135310 -0.8179006457 3 1.0 1.7022587322 0.0004786475 -1.0838098779 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 538.3 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 538.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113228 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 538.8 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 538.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.022614279 -76.022614279 0.007359086 0.012671223 2 1 0 -76.023692932 -0.001078652 0.004861802 0.005280872 3 2 0 -76.023818885 -0.000125953 0.001066477 0.001335130 4 3 0 -76.023837779 -0.000018894 0.000433238 0.000353002 5 4 0 -76.023839055 -0.000001276 0.000169969 0.000103988 6 5 0 -76.023839173 -0.000000119 0.000047105 0.000023859 7 6 0 -76.023839179 -0.000000006 0.000011680 0.000005814 8 7 0 -76.023839180 0.000000000 0.000002335 0.000001567 9 8 0 -76.023839180 0.000000000 0.000001163 0.000000371 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0238391799 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 540.0 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 540.2 SECONDS, CPU UTILIZATION IS 99.96% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0238391799 E(1)= 0.0 E(2)= -0.2669312941 E(MP2)= -76.2907704740 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.64 TOTAL CPU TIME = 540.6 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 540.8 SECONDS, CPU UTILIZATION IS 99.96% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 542.3 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 542.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213318706 0.0000072829 0.2505935061 2 1.0 -1.2935303317 0.0002348150 -0.7671923909 3 1.0 1.6294561976 0.0003592892 -1.0339657161 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 542.3 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 542.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113379 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 542.9 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 543.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.026225909 -76.026225909 0.008991794 0.014529385 2 1 0 -76.027464598 -0.001238690 0.004876476 0.005381691 3 2 0 -76.027593832 -0.000129234 0.001192111 0.001349915 4 3 0 -76.027612725 -0.000018892 0.000405727 0.000347861 5 4 0 -76.027613898 -0.000001174 0.000161477 0.000100412 6 5 0 -76.027614000 -0.000000102 0.000049092 0.000020883 7 6 0 -76.027614005 -0.000000005 0.000013506 0.000005002 8 7 0 -76.027614005 0.000000000 0.000001868 0.000001108 9 8 0 -76.027614005 0.000000000 0.000001068 0.000000262 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0276140054 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 544.0 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 544.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0276140054 E(1)= 0.0 E(2)= -0.2633134663 E(MP2)= -76.2909274717 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 544.6 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 544.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 546.3 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 546.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213422812 -0.0000067965 0.2443188574 2 1.0 -1.2196394647 0.0003560990 -0.7164841360 3 1.0 1.5566536631 0.0002399310 -0.9841215542 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 546.3 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 546.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114107 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 546.9 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 546.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.018938801 -76.018938801 0.011100708 0.016011045 2 1 0 -76.020367780 -0.001428979 0.004809555 0.005512372 3 2 0 -76.020501850 -0.000134070 0.001283665 0.001349451 4 3 0 -76.020520695 -0.000018845 0.000378848 0.000341099 5 4 0 -76.020521778 -0.000001083 0.000153117 0.000095762 6 5 0 -76.020521866 -0.000000088 0.000047828 0.000017774 7 6 0 -76.020521869 -0.000000004 0.000014545 0.000004195 8 7 0 -76.020521870 0.000000000 0.000001405 0.000000757 9 8 0 -76.020521870 0.000000000 0.000000872 0.000000174 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0205218697 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 548.0 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 548.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0205218697 E(1)= 0.0 E(2)= -0.2598495055 E(MP2)= -76.2803713752 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 548.6 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 548.5 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 550.3 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 550.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213526918 -0.0000208759 0.2380442087 2 1.0 -1.1457485978 0.0004773830 -0.6657758811 3 1.0 1.4838511285 0.0001205728 -0.9342773924 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 550.3 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 550.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115182 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 550.8 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 551.0 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996418778 -75.996418778 0.013505634 0.017146921 2 1 0 -75.998075131 -0.001656354 0.004768583 0.005676496 3 2 0 -75.998217038 -0.000141906 0.001358609 0.001380370 4 3 0 -75.998235862 -0.000018825 0.000391069 0.000333849 5 4 0 -75.998236869 -0.000001006 0.000145582 0.000090099 6 5 0 -75.998236944 -0.000000076 0.000043807 0.000014488 7 6 0 -75.998236947 -0.000000003 0.000014846 0.000003734 8 7 0 -75.998236948 0.000000000 0.000001213 0.000000568 9 8 0 -75.998236948 0.000000000 0.000000715 0.000000139 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9982369477 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 552.0 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 552.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9982369477 E(1)= 0.0 E(2)= -0.2565486323 E(MP2)= -76.2547855800 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 552.6 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 552.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 554.2 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 554.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213631024 -0.0000349553 0.2317695600 2 1.0 -1.0718577309 0.0005986670 -0.6150676263 3 1.0 1.4110485940 0.0000012145 -0.8844332306 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 554.2 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 554.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114062 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 554.7 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 554.9 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.952704504 -75.952704504 0.016150869 0.018233998 2 1 0 -75.954633518 -0.001929013 0.004829837 0.005864605 3 2 0 -75.954787632 -0.000154114 0.001444228 0.001321278 4 3 0 -75.954806510 -0.000018878 0.000432326 0.000326562 5 4 0 -75.954807457 -0.000000947 0.000139710 0.000083765 6 5 0 -75.954807523 -0.000000066 0.000037942 0.000011579 7 6 0 -75.954807525 -0.000000002 0.000014362 0.000003741 8 7 0 -75.954807525 0.000000000 0.000001028 0.000000497 9 8 0 -75.954807525 0.000000000 0.000000550 0.000000119 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9548075253 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 555.8 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 555.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9548075253 E(1)= 0.0 E(2)= -0.2534250706 E(MP2)= -76.2082325960 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 556.5 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 556.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 558.1 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 558.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213735131 -0.0000490347 0.2254949113 2 1.0 -0.9979668640 0.0007199511 -0.5643593714 3 1.0 1.3382460594 -0.0001181437 -0.8345890687 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 558.1 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 558.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115217 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 558.6 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 558.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.879519809 -75.879519809 0.018989462 0.019411951 2 1 0 -75.881776100 -0.002256291 0.004911809 0.006076127 3 2 0 -75.881948516 -0.000172415 0.001585336 0.001349450 4 3 0 -75.881967580 -0.000019064 0.000456892 0.000319562 5 4 0 -75.881968486 -0.000000906 0.000136098 0.000077460 6 5 0 -75.881968545 -0.000000059 0.000031936 0.000009899 7 6 0 -75.881968547 -0.000000002 0.000013164 0.000003509 8 7 0 -75.881968547 0.000000000 0.000000859 0.000000435 9 8 0 -75.881968547 0.000000000 0.000000349 0.000000105 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8819685469 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 559.7 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 559.7 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8819685469 E(1)= 0.0 E(2)= -0.2505002398 E(MP2)= -76.1324687867 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 560.3 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 560.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 561.9 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 561.9 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213839237 -0.0000631141 0.2192202626 2 1.0 -0.9240759970 0.0008412351 -0.5136511166 3 1.0 1.2654435249 -0.0002375019 -0.7847449069 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 561.9 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 561.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116346 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 562.5 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 562.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.765238370 -75.765238370 0.021988134 0.020697913 2 1 0 -75.767886745 -0.002648375 0.006240049 0.006331096 3 2 0 -75.768086318 -0.000199573 0.001950179 0.001397714 4 3 0 -75.768105756 -0.000019438 0.000474159 0.000313104 5 4 0 -75.768106644 -0.000000889 0.000134723 0.000072817 6 5 0 -75.768106698 -0.000000054 0.000027450 0.000009336 7 6 0 -75.768106700 -0.000000002 0.000011521 0.000003117 8 7 0 -75.768106700 0.000000000 0.000000881 0.000000381 9 8 0 -75.768106700 0.000000000 0.000000354 0.000000094 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7681066998 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 563.6 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 563.5 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7681066998 E(1)= 0.0 E(2)= -0.2478032145 E(MP2)= -76.0159099143 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 564.2 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 564.2 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 565.7 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 565.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0213943343 -0.0000771935 0.2129456138 2 1.0 -0.8501851301 0.0009625191 -0.4629428617 3 1.0 1.1926409903 -0.0003568602 -0.7349007451 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 565.7 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 565.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116599 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 566.2 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 566.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.593307165 -75.593307165 0.025159174 0.022100210 2 1 0 -75.596424693 -0.003117529 0.008403846 0.006660577 3 2 0 -75.596664850 -0.000240157 0.002619007 0.001438551 4 3 0 -75.596684905 -0.000020055 0.000495746 0.000307374 5 4 0 -75.596685807 -0.000000902 0.000135053 0.000072217 6 5 0 -75.596685858 -0.000000051 0.000026475 0.000010300 7 6 0 -75.596685859 -0.000000001 0.000009982 0.000002645 8 7 0 -75.596685860 0.000000000 0.000000696 0.000000397 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.5966858596 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 567.2 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 567.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.5966858596 E(1)= 0.0 E(2)= -0.2453685174 E(MP2)= -75.8420543770 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 567.8 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 568.0 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 569.3 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 569.3 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298146478 0.0000777772 0.2820143730 2 1.0 -1.5962206802 -0.0002534222 -0.9676738198 3 1.0 2.0612928971 0.0010759244 -1.3370088285 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 569.3 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 569.3 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106994 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 569.8 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 569.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.710843350 -75.710843350 0.223734359 0.156022415 2 1 0 -75.896951054 -0.186107703 0.167769185 0.072232370 3 2 0 -75.938624522 -0.041673469 0.034726777 0.040338668 4 3 0 -75.945617102 -0.006992580 0.023495354 0.018181673 5 4 0 -75.947551176 -0.001934074 0.016482326 0.006375618 6 5 0 -75.948022250 -0.000471074 0.005996498 0.004994958 7 6 0 -75.948162985 -0.000140734 0.002753495 0.002441375 8 7 0 -75.948195264 -0.000032280 0.001678094 0.001388123 9 8 0 -75.948204590 -0.000009325 0.000511483 0.000689915 10 9 0 -75.948206429 -0.000001839 0.000362358 0.000249446 11 10 0 -75.948206794 -0.000000365 0.000149337 0.000085077 12 11 0 -75.948206854 -0.000000060 0.000079800 0.000026148 13 12 0 -75.948206863 -0.000000009 0.000011976 0.000020040 14 13 0 -75.948206865 -0.000000002 0.000009299 0.000010377 15 14 0 -75.948206865 0.000000000 0.000004851 0.000004657 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9482068652 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.86 TOTAL CPU TIME = 571.7 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 571.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9482068652 E(1)= 0.0 E(2)= -0.2825532953 E(MP2)= -76.2307601604 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 572.3 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 572.5 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 574.2 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 574.1 SECONDS, CPU UTILIZATION IS 100.02% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298250585 0.0000636978 0.2757397243 2 1.0 -1.5223298133 -0.0001321382 -0.9169655649 3 1.0 1.9884903626 0.0009565662 -1.2871646667 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 574.2 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 574.1 SECONDS, CPU UTILIZATION IS 100.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109868 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 574.7 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 574.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.967854241 -75.967854241 0.006481228 0.009262146 2 1 0 -75.968617935 -0.000763694 0.004738456 0.004852710 3 2 0 -75.968733996 -0.000116061 0.000952040 0.001389106 4 3 0 -75.968753362 -0.000019366 0.000480973 0.000333813 5 4 0 -75.968754972 -0.000001610 0.000207333 0.000106881 6 5 0 -75.968755187 -0.000000214 0.000042904 0.000039646 7 6 0 -75.968755202 -0.000000015 0.000017791 0.000012007 8 7 0 -75.968755204 -0.000000002 0.000005662 0.000003682 9 8 0 -75.968755204 0.000000000 0.000001509 0.000000778 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9687552040 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 575.8 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 576.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9687552040 E(1)= 0.0 E(2)= -0.2783547544 E(MP2)= -76.2471099585 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.63 TOTAL CPU TIME = 576.5 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 576.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 578.3 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 578.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298354691 0.0000496184 0.2694650756 2 1.0 -1.4484389464 -0.0000108542 -0.8662573100 3 1.0 1.9156878280 0.0008372080 -1.2373205048 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 578.3 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 578.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110712 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 578.8 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 578.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.985021678 -75.985021678 0.006856514 0.009279495 2 1 0 -75.985895248 -0.000873570 0.004762513 0.004925361 3 2 0 -75.986014813 -0.000119565 0.000937110 0.001290139 4 3 0 -75.986034557 -0.000019743 0.000463311 0.000345749 5 4 0 -75.986036083 -0.000001526 0.000198970 0.000106709 6 5 0 -75.986036270 -0.000000187 0.000042534 0.000034667 7 6 0 -75.986036282 -0.000000012 0.000013637 0.000010147 8 7 0 -75.986036283 -0.000000001 0.000004383 0.000002905 9 8 0 -75.986036283 0.000000000 0.000001351 0.000000643 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9860362829 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 580.0 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 580.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9860362829 E(1)= 0.0 E(2)= -0.2743143615 E(MP2)= -76.2603506444 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 580.6 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 580.5 SECONDS, CPU UTILIZATION IS 100.02% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 582.4 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 582.4 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298458797 0.0000355390 0.2631904269 2 1.0 -1.3745480795 0.0001104298 -0.8155490552 3 1.0 1.8428852935 0.0007178497 -1.1874763430 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 582.4 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 582.4 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112321 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 583.0 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 583.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.997348379 -75.997348379 0.007365032 0.010045406 2 1 0 -75.998350255 -0.001001876 0.004874491 0.005008170 3 2 0 -75.998472957 -0.000122702 0.001018358 0.001289219 4 3 0 -75.998492951 -0.000019994 0.000442064 0.000353754 5 4 0 -75.998494383 -0.000001432 0.000191179 0.000105956 6 5 0 -75.998494546 -0.000000163 0.000047987 0.000029959 7 6 0 -75.998494555 -0.000000009 0.000012044 0.000008495 8 7 0 -75.998494556 -0.000000001 0.000003327 0.000002242 9 8 0 -75.998494556 0.000000000 0.000001404 0.000000517 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9984945562 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 584.1 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 584.0 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9984945562 E(1)= 0.0 E(2)= -0.2704319815 E(MP2)= -76.2689265377 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 584.7 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 584.6 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 586.4 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 586.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298562903 0.0000214596 0.2569157782 2 1.0 -1.3006572125 0.0002317138 -0.7648408003 3 1.0 1.7700827589 0.0005984915 -1.1376321812 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 586.4 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 586.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114258 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 587.0 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 586.9 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.002705164 -76.002705164 0.008980312 0.010312312 2 1 0 -76.003857333 -0.001152170 0.004932115 0.005123164 3 2 0 -76.003983811 -0.000126478 0.001106926 0.001293185 4 3 0 -76.004003902 -0.000020091 0.000419193 0.000357610 5 4 0 -76.004005237 -0.000001335 0.000183421 0.000104421 6 5 0 -76.004005379 -0.000000142 0.000050884 0.000025818 7 6 0 -76.004005386 -0.000000007 0.000013983 0.000007054 8 7 0 -76.004005387 -0.000000001 0.000002625 0.000001691 9 8 0 -76.004005387 0.000000000 0.000001377 0.000000401 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0040053869 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 588.1 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 588.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0040053869 E(1)= 0.0 E(2)= -0.2667097813 E(MP2)= -76.2707151682 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 588.7 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 588.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 590.4 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 590.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298667009 0.0000073802 0.2506411295 2 1.0 -1.2267663456 0.0003529978 -0.7141325455 3 1.0 1.6972802244 0.0004791333 -1.0877880193 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 590.4 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 590.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114604 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 591.0 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 591.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.998180793 -75.998180793 0.011085864 0.013492738 2 1 0 -75.999509595 -0.001328802 0.004913427 0.005297959 3 2 0 -75.999641957 -0.000132362 0.001196859 0.001378221 4 3 0 -75.999662038 -0.000020081 0.000396518 0.000358035 5 4 0 -75.999663281 -0.000001243 0.000175864 0.000102094 6 5 0 -75.999663404 -0.000000124 0.000050243 0.000022720 7 6 0 -75.999663410 -0.000000006 0.000015051 0.000005834 8 7 0 -75.999663411 0.000000000 0.000002101 0.000001246 9 8 0 -75.999663411 0.000000000 0.000001229 0.000000297 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9996634107 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 592.1 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 592.0 SECONDS, CPU UTILIZATION IS 100.02% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9996634107 E(1)= 0.0 E(2)= -0.2631516935 E(MP2)= -76.2628151042 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 592.7 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 592.6 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 594.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 594.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298771116 -0.0000066992 0.2443664808 2 1.0 -1.1528754787 0.0004742818 -0.6634242906 3 1.0 1.6244776899 0.0003597750 -1.0379438575 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 594.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 594.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115541 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 594.9 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 594.9 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.979783820 -75.979783820 0.013487676 0.015487304 2 1 0 -75.981321588 -0.001537769 0.004882261 0.005553346 3 2 0 -75.981463588 -0.000142000 0.001283704 0.001530712 4 3 0 -75.981483652 -0.000020063 0.000375267 0.000356041 5 4 0 -75.981484814 -0.000001162 0.000169118 0.000099061 6 5 0 -75.981484921 -0.000000108 0.000046229 0.000019328 7 6 0 -75.981484926 -0.000000005 0.000015308 0.000004825 8 7 0 -75.981484926 0.000000000 0.000001702 0.000000897 9 8 0 -75.981484926 0.000000000 0.000001022 0.000000210 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9814849263 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 596.1 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 596.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9814849263 E(1)= 0.0 E(2)= -0.2597635639 E(MP2)= -76.2412484901 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 596.7 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 596.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 598.3 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 598.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298875222 -0.0000207786 0.2380918321 2 1.0 -1.0789846118 0.0005955658 -0.6127160357 3 1.0 1.5516751553 0.0002404168 -0.9880996957 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 598.3 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 598.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116019 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 598.8 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 598.7 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.942011596 -75.942011596 0.016129793 0.016211518 2 1 0 -75.943799015 -0.001787419 0.004982466 0.005890128 3 2 0 -75.943956088 -0.000157073 0.001364808 0.001598142 4 3 0 -75.943976199 -0.000020111 0.000363699 0.000352148 5 4 0 -75.943977296 -0.000001097 0.000163962 0.000095427 6 5 0 -75.943977390 -0.000000094 0.000039985 0.000015483 7 6 0 -75.943977394 -0.000000004 0.000014833 0.000004055 8 7 0 -75.943977394 0.000000000 0.000001478 0.000000708 9 8 0 -75.943977394 0.000000000 0.000000817 0.000000153 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9439773940 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 600.0 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 600.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9439773940 E(1)= 0.0 E(2)= -0.2565549812 E(MP2)= -76.2005323753 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 600.6 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 600.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 602.2 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 602.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298979328 -0.0000348581 0.2318171834 2 1.0 -1.0050937448 0.0007168499 -0.5620077809 3 1.0 1.4788726208 0.0001210586 -0.9382555339 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 602.2 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 602.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116193 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 602.7 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 602.9 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.877210414 -75.877210414 0.018963964 0.017626913 2 1 0 -75.879298947 -0.002088534 0.005122351 0.006286754 3 2 0 -75.879478390 -0.000179443 0.001538745 0.001460623 4 3 0 -75.879498666 -0.000020276 0.000379866 0.000346237 5 4 0 -75.879499715 -0.000001049 0.000160923 0.000091289 6 5 0 -75.879499798 -0.000000083 0.000033276 0.000012167 7 6 0 -75.879499801 -0.000000003 0.000013657 0.000003797 8 7 0 -75.879499802 0.000000000 0.000001273 0.000000639 9 8 0 -75.879499802 0.000000000 0.000000553 0.000000142 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8794998016 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 603.8 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 603.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8794998016 E(1)= 0.0 E(2)= -0.2535427819 E(MP2)= -76.1330425835 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 604.4 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 604.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 606.0 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 606.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0299083434 -0.0000489375 0.2255425347 2 1.0 -0.9312028779 0.0008381339 -0.5112995260 3 1.0 1.4060700862 0.0000017003 -0.8884113720 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 606.0 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 606.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115180 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 606.6 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 606.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.774607720 -75.774607720 0.021972317 0.021769692 2 1 0 -75.777061659 -0.002453939 0.005800015 0.006716868 3 2 0 -75.777273058 -0.000211399 0.001716037 0.001647837 4 3 0 -75.777293648 -0.000020590 0.000393010 0.000338189 5 4 0 -75.777294666 -0.000001018 0.000159664 0.000086760 6 5 0 -75.777294740 -0.000000074 0.000028388 0.000010392 7 6 0 -75.777294743 -0.000000002 0.000012040 0.000003556 8 7 0 -75.777294743 0.000000000 0.000001077 0.000000580 9 8 0 -75.777294743 0.000000000 0.000000492 0.000000134 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7772947428 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 607.7 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 607.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7772947428 E(1)= 0.0 E(2)= -0.2507544738 E(MP2)= -76.0280492166 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 608.3 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 608.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 609.9 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 609.9 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0299187540 -0.0000630169 0.2192678860 2 1.0 -0.8573120110 0.0009594179 -0.4605912712 3 1.0 1.3332675517 -0.0001176579 -0.8385672102 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 609.9 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 609.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115227 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 610.4 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 610.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.618830907 -75.618830907 0.025190535 0.024933681 2 1 0 -75.621728255 -0.002897349 0.006609461 0.007170805 3 2 0 -75.621984615 -0.000256359 0.001723771 0.001782965 4 3 0 -75.622005685 -0.000021070 0.000413728 0.000328124 5 4 0 -75.622006693 -0.000001009 0.000159448 0.000082016 6 5 0 -75.622006761 -0.000000068 0.000027944 0.000010903 7 6 0 -75.622006763 -0.000000002 0.000010368 0.000003086 8 7 0 -75.622006763 0.000000000 0.000000922 0.000000531 9 8 0 -75.622006763 0.000000000 0.000000440 0.000000126 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.6220067632 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 611.6 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 611.5 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.6220067632 E(1)= 0.0 E(2)= -0.2482280903 E(MP2)= -75.8702348535 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 612.2 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 612.2 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 613.7 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 613.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0299291647 -0.0000770963 0.2129932372 2 1.0 -0.7834211441 0.0010807019 -0.4098830163 3 1.0 1.2604650171 -0.0002370161 -0.7887230484 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 613.7 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 613.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116351 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 614.2 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 614.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.387611546 -75.387611546 0.028775680 0.026316991 2 1 0 -75.391044719 -0.003433173 0.008015359 0.007659863 3 2 0 -75.391364224 -0.000319505 0.002279326 0.001753204 4 3 0 -75.391385995 -0.000021771 0.000457536 0.000316016 5 4 0 -75.391387024 -0.000001029 0.000159221 0.000077038 6 5 0 -75.391387087 -0.000000063 0.000033462 0.000012053 7 6 0 -75.391387089 -0.000000002 0.000009457 0.000003027 8 7 0 -75.391387089 0.000000000 0.000000881 0.000000479 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.3913870888 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 615.2 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 615.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.3913870888 E(1)= 0.0 E(2)= -0.2460065489 E(MP2)= -75.6373936378 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 615.8 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 616.0 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 617.3 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 617.3 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0383494782 0.0000778744 0.2820619964 2 1.0 -1.5294566942 -0.0001352394 -0.9146139744 3 1.0 2.1291169239 0.0011957685 -1.3908311318 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 617.3 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 617.3 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106341 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 617.8 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 617.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.674801585 -75.674801585 0.321171606 0.191134712 2 1 0 -75.875522618 -0.200721032 0.271795394 0.114032719 3 2 0 -75.930686445 -0.055163827 0.038305113 0.048428459 4 3 0 -75.938829530 -0.008143085 0.021751657 0.025553527 5 4 0 -75.941415354 -0.002585824 0.016150141 0.008523558 6 5 0 -75.942019605 -0.000604251 0.004870547 0.004988084 7 6 0 -75.942205179 -0.000185575 0.001706233 0.002427182 8 7 0 -75.942242143 -0.000036964 0.002555856 0.001548882 9 8 0 -75.942252889 -0.000010746 0.000796686 0.000668237 10 9 0 -75.942255338 -0.000002449 0.000410755 0.000262209 11 10 0 -75.942255978 -0.000000640 0.000217903 0.000105480 12 11 0 -75.942256107 -0.000000129 0.000099530 0.000041808 13 12 0 -75.942256127 -0.000000020 0.000021324 0.000019655 14 13 0 -75.942256130 -0.000000003 0.000011146 0.000015223 15 14 0 -75.942256131 -0.000000001 0.000009496 0.000008967 16 15 0 -75.942256131 0.000000000 0.000003493 0.000003586 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9422561312 AFTER 16 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.00 TOTAL CPU TIME = 619.8 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 619.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9422561312 E(1)= 0.0 E(2)= -0.2821741338 E(MP2)= -76.2244302650 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 620.4 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 620.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.84 TOTAL CPU TIME = 622.3 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 622.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0383598888 0.0000637950 0.2757873477 2 1.0 -1.4555658272 -0.0000139554 -0.8639057195 3 1.0 2.0563143894 0.0010764102 -1.3409869699 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 622.3 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 622.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108600 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 622.8 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 622.7 SECONDS, CPU UTILIZATION IS 100.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.958323032 -75.958323032 0.006886678 0.010192642 2 1 0 -75.959138449 -0.000815417 0.004805143 0.004726382 3 2 0 -75.959256122 -0.000117673 0.000990615 0.001500635 4 3 0 -75.959276791 -0.000020669 0.000455645 0.000323920 5 4 0 -75.959278436 -0.000001645 0.000218716 0.000117279 6 5 0 -75.959278681 -0.000000246 0.000043770 0.000041834 7 6 0 -75.959278699 -0.000000018 0.000018584 0.000013414 8 7 0 -75.959278701 -0.000000002 0.000005785 0.000003596 9 8 0 -75.959278701 0.000000000 0.000001662 0.000000780 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9592787014 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 623.9 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 624.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9592787014 E(1)= 0.0 E(2)= -0.2779846966 E(MP2)= -76.2372633980 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 624.6 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 624.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 626.4 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 626.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0383702994 0.0000497156 0.2695126990 2 1.0 -1.3816749603 0.0001073286 -0.8131974646 3 1.0 1.9835118548 0.0009570520 -1.2911428081 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 626.4 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 626.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110499 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 626.9 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 626.9 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.970700394 -75.970700394 0.007393588 0.009940119 2 1 0 -75.971639329 -0.000938935 0.004855704 0.004798141 3 2 0 -75.971759754 -0.000120425 0.001074243 0.001371113 4 3 0 -75.971780927 -0.000021173 0.000439594 0.000340700 5 4 0 -75.971782500 -0.000001574 0.000212301 0.000106113 6 5 0 -75.971782720 -0.000000219 0.000049636 0.000037302 7 6 0 -75.971782734 -0.000000014 0.000014582 0.000011573 8 7 0 -75.971782735 -0.000000002 0.000004587 0.000002910 9 8 0 -75.971782736 0.000000000 0.000001670 0.000000661 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9717827355 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 628.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 628.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9717827355 E(1)= 0.0 E(2)= -0.2739679978 E(MP2)= -76.2457507333 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 628.7 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 628.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 630.5 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 630.7 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0383807101 0.0000356362 0.2632380503 2 1.0 -1.3077840934 0.0002286126 -0.7624892098 3 1.0 1.9107093203 0.0008376938 -1.2412986463 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 630.5 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 630.7 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113554 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 631.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 631.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.976531509 -75.976531509 0.008964095 0.009889460 2 1 0 -75.977614920 -0.001083410 0.004938827 0.004905190 3 2 0 -75.977738946 -0.000124027 0.001166930 0.001344816 4 3 0 -75.977760408 -0.000021462 0.000421491 0.000353701 5 4 0 -75.977761900 -0.000001492 0.000205758 0.000106387 6 5 0 -75.977762094 -0.000000195 0.000053015 0.000032874 7 6 0 -75.977762106 -0.000000011 0.000015276 0.000009922 8 7 0 -75.977762107 -0.000000001 0.000003571 0.000002308 9 8 0 -75.977762107 0.000000000 0.000001647 0.000000545 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9777621070 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 632.2 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 632.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9777621070 E(1)= 0.0 E(2)= -0.2701262995 E(MP2)= -76.2478884065 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 632.8 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 633.0 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 634.5 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 634.6 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0383911207 0.0000215568 0.2569634016 2 1.0 -1.2338932265 0.0003498966 -0.7117809549 3 1.0 1.8379067857 0.0007183355 -1.1914544845 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 634.5 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 634.6 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114663 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 635.1 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 635.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.973060888 -75.973060888 0.011058731 0.012191240 2 1 0 -75.974313104 -0.001252216 0.004948228 0.005079338 3 2 0 -75.974443141 -0.000130038 0.001262308 0.001367256 4 3 0 -75.974464713 -0.000021571 0.000402998 0.000362818 5 4 0 -75.974466120 -0.000001407 0.000199318 0.000105985 6 5 0 -75.974466292 -0.000000172 0.000052728 0.000028635 7 6 0 -75.974466301 -0.000000009 0.000016176 0.000008475 8 7 0 -75.974466302 -0.000000001 0.000002824 0.000001793 9 8 0 -75.974466302 0.000000000 0.000001551 0.000000433 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9744663022 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 636.2 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 636.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9744663022 E(1)= 0.0 E(2)= -0.2664632784 E(MP2)= -76.2409295807 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 636.8 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 636.8 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 638.5 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 638.7 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384015313 0.0000074774 0.2506887529 2 1.0 -1.1600023595 0.0004711806 -0.6610727001 3 1.0 1.7651042512 0.0005989773 -1.1416103226 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 638.5 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 638.7 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115234 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 639.1 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 639.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.956499860 -75.956499860 0.013454060 0.014159284 2 1 0 -75.957950121 -0.001450261 0.004981829 0.005352576 3 2 0 -75.958090400 -0.000140279 0.001358550 0.001576313 4 3 0 -75.958112015 -0.000021615 0.000385529 0.000368432 5 4 0 -75.958113342 -0.000001327 0.000193723 0.000105075 6 5 0 -75.958113493 -0.000000152 0.000048502 0.000024641 7 6 0 -75.958113501 -0.000000007 0.000016098 0.000007237 8 7 0 -75.958113501 -0.000000001 0.000002285 0.000001369 9 8 0 -75.958113501 0.000000000 0.000001325 0.000000333 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9581135012 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 640.2 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 640.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9581135012 E(1)= 0.0 E(2)= -0.2629840945 E(MP2)= -76.2210975957 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 640.8 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 641.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 642.5 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 642.6 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384119419 -0.0000066020 0.2444141042 2 1.0 -1.0861114926 0.0005924646 -0.6103644452 3 1.0 1.6923017166 0.0004796191 -1.0917661608 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 642.5 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 642.6 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115913 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 643.1 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 643.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.921611352 -75.921611352 0.016096055 0.015683483 2 1 0 -75.923296637 -0.001685285 0.005105339 0.005746148 3 2 0 -75.923453497 -0.000156860 0.001454518 0.001740181 4 3 0 -75.923475183 -0.000021686 0.000370206 0.000370563 5 4 0 -75.923476439 -0.000001257 0.000189740 0.000103842 6 5 0 -75.923476573 -0.000000133 0.000041396 0.000020890 7 6 0 -75.923476579 -0.000000006 0.000015193 0.000006177 8 7 0 -75.923476579 -0.000000001 0.000001959 0.000001032 9 8 0 -75.923476579 0.000000000 0.000001133 0.000000248 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9234765795 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 644.2 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 644.2 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9234765795 E(1)= 0.0 E(2)= -0.2596966847 E(MP2)= -76.1831732642 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 644.8 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 644.8 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 646.4 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 646.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384223525 -0.0000206814 0.2381394555 2 1.0 -1.0122206257 0.0007137487 -0.5596561903 3 1.0 1.6194991821 0.0003602609 -1.0419219990 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 646.4 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 646.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116527 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 646.9 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 647.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.861094701 -75.861094701 0.019184337 0.018186235 2 1 0 -75.863063288 -0.001968587 0.005286140 0.006261351 3 2 0 -75.863245651 -0.000182363 0.001547671 0.001835143 4 3 0 -75.863267487 -0.000021836 0.000358185 0.000368789 5 4 0 -75.863268688 -0.000001201 0.000187781 0.000102301 6 5 0 -75.863268806 -0.000000118 0.000033518 0.000017350 7 6 0 -75.863268811 -0.000000005 0.000013564 0.000005353 8 7 0 -75.863268811 0.000000000 0.000001720 0.000000824 9 8 0 -75.863268811 0.000000000 0.000000943 0.000000180 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8632688113 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 648.1 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 648.0 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8632688113 E(1)= 0.0 E(2)= -0.2566145764 E(MP2)= -76.1198833878 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 648.7 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 648.6 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 650.3 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 650.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384327631 -0.0000347608 0.2318648068 2 1.0 -0.9383297588 0.0008350327 -0.5089479355 3 1.0 1.5466966476 0.0002409026 -0.9920778372 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 650.3 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 650.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116537 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 650.8 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 650.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.764654746 -75.764654746 0.023073799 0.018934856 2 1 0 -75.766969732 -0.002314986 0.005916173 0.006872853 3 2 0 -75.767189609 -0.000219877 0.001715805 0.001687267 4 3 0 -75.767211686 -0.000022077 0.000351635 0.000362440 5 4 0 -75.767212848 -0.000001161 0.000187711 0.000100225 6 5 0 -75.767212952 -0.000000105 0.000031303 0.000013965 7 6 0 -75.767212956 -0.000000004 0.000011553 0.000004503 8 7 0 -75.767212957 0.000000000 0.000001500 0.000000767 9 8 0 -75.767212957 0.000000000 0.000000757 0.000000164 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7672129567 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 652.0 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 652.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7672129567 E(1)= 0.0 E(2)= -0.2537606504 E(MP2)= -76.0209736071 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 652.6 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 652.5 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 654.2 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 654.1 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384431738 -0.0000488402 0.2255901581 2 1.0 -0.8644388918 0.0009563167 -0.4582396806 3 1.0 1.4738941130 0.0001215444 -0.9422336753 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 654.2 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 654.1 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116550 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 654.7 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 654.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.617574136 -75.617574136 0.025278350 0.028233261 2 1 0 -75.620315536 -0.002741400 0.006786168 0.007538740 3 2 0 -75.620588518 -0.000272982 0.001773393 0.002061080 4 3 0 -75.620610916 -0.000022398 0.000353168 0.000351089 5 4 0 -75.620612055 -0.000001139 0.000188487 0.000097177 6 5 0 -75.620612148 -0.000000093 0.000032705 0.000012354 7 6 0 -75.620612151 -0.000000003 0.000009765 0.000003700 8 7 0 -75.620612152 0.000000000 0.000001316 0.000000723 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.6206121517 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 655.7 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 655.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.6206121517 E(1)= 0.0 E(2)= -0.2511696744 E(MP2)= -75.8717818261 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 656.3 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 656.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 657.9 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 657.9 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384535844 -0.0000629196 0.2193155094 2 1.0 -0.7905480249 0.0010776007 -0.4075314258 3 1.0 1.4010915785 0.0000021862 -0.8923895135 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 657.9 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 657.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115581 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 658.5 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 658.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.398494541 -75.398494541 0.028943446 0.030889543 2 1 0 -75.401757836 -0.003263295 0.008449651 0.008222633 3 2 0 -75.402103623 -0.000345787 0.001706382 0.002173621 4 3 0 -75.402126446 -0.000022824 0.000387146 0.000335213 5 4 0 -75.402127585 -0.000001139 0.000188852 0.000092826 6 5 0 -75.402127668 -0.000000083 0.000036516 0.000013405 7 6 0 -75.402127671 -0.000000003 0.000009319 0.000003635 8 7 0 -75.402127671 0.000000000 0.000001239 0.000000689 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.4021276708 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 659.5 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 659.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.4021276708 E(1)= 0.0 E(2)= -0.2488862906 E(MP2)= -75.6510139614 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 660.1 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 660.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 661.7 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 661.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384639950 -0.0000769990 0.2130408606 2 1.0 -0.7166571580 0.0011988847 -0.3568231709 3 1.0 1.3282890439 -0.0001171721 -0.8425453517 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 661.7 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 661.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114625 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 662.2 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 662.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.075888401 -75.075888401 0.033392155 0.031279813 2 1 0 -75.079779374 -0.003890973 0.011222758 0.008905643 3 2 0 -75.080222126 -0.000442752 0.002008270 0.002221698 4 3 0 -75.080245617 -0.000023491 0.000511442 0.000315552 5 4 0 -75.080246794 -0.000001177 0.000187168 0.000086974 6 5 0 -75.080246869 -0.000000075 0.000052486 0.000013693 7 6 0 -75.080246871 -0.000000002 0.000011380 0.000003479 8 7 0 -75.080246871 0.000000000 0.000001196 0.000000635 9 8 0 -75.080246871 0.000000000 0.000000805 0.000000169 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.0802468709 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 663.3 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 663.4 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.0802468709 E(1)= 0.0 E(2)= -0.2469581585 E(MP2)= -75.3272050294 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 663.9 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 664.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 665.6 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 665.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 1 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0468843086 0.0000779717 0.2821096198 2 1.0 -1.4626927081 -0.0000170566 -0.8615541290 3 1.0 2.1969409507 0.0013156125 -1.4446534351 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 665.6 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 665.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105281 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 666.1 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 666.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.615621246 -75.615621246 0.481662735 0.213297665 2 1 0 -75.834978423 -0.219357178 0.444424177 0.168550497 3 2 0 -75.919119079 -0.084140655 0.055752214 0.074394116 4 3 0 -75.928409285 -0.009290206 0.039494658 0.045144429 5 4 0 -75.932119338 -0.003710054 0.014568715 0.019920525 6 5 0 -75.932934306 -0.000814968 0.006912862 0.005549164 7 6 0 -75.933189310 -0.000255004 0.003276663 0.003072868 8 7 0 -75.933246159 -0.000056849 0.001216911 0.002172769 9 8 0 -75.933258673 -0.000012514 0.000935552 0.001119812 10 9 0 -75.933261996 -0.000003323 0.000347034 0.000504281 11 10 0 -75.933262981 -0.000000985 0.000255894 0.000190119 12 11 0 -75.933263232 -0.000000251 0.000080800 0.000062718 13 12 0 -75.933263278 -0.000000047 0.000096106 0.000038897 14 13 0 -75.933263287 -0.000000009 0.000018698 0.000026562 15 14 0 -75.933263289 -0.000000002 0.000019610 0.000017335 16 15 0 -75.933263290 -0.000000001 0.000004980 0.000008487 17 16 0 -75.933263290 0.000000000 0.000004444 0.000003407 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9332632898 AFTER 17 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.12 TOTAL CPU TIME = 668.2 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 668.2 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9332632898 E(1)= 0.0 E(2)= -0.2817595290 E(MP2)= -76.2150228188 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 668.8 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 668.8 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 670.7 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 670.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 2 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0468947192 0.0000638923 0.2758349711 2 1.0 -1.3888018412 0.0001042274 -0.8108458741 3 1.0 2.1241384162 0.0011962543 -1.3948092732 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 670.7 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 670.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107549 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 671.2 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 671.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.944293518 -75.944293518 0.007414160 0.011188662 2 1 0 -75.945179606 -0.000886088 0.004893988 0.004645966 3 2 0 -75.945299425 -0.000119819 0.001133067 0.001568219 4 3 0 -75.945321812 -0.000022388 0.000427195 0.000317426 5 4 0 -75.945323497 -0.000001685 0.000231507 0.000136734 6 5 0 -75.945323781 -0.000000283 0.000051653 0.000043945 7 6 0 -75.945323801 -0.000000020 0.000019162 0.000014868 8 7 0 -75.945323804 -0.000000003 0.000005831 0.000003493 9 8 0 -75.945323804 0.000000000 0.000001930 0.000000787 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9453238039 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 672.3 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 672.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9453238039 E(1)= 0.0 E(2)= -0.2775896344 E(MP2)= -76.2229134382 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 672.9 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 673.0 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 674.8 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 674.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 3 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469051298 0.0000498129 0.2695603224 2 1.0 -1.3149109743 0.0002255114 -0.7601376192 3 1.0 2.0513358816 0.0010768961 -1.3449651114 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 674.8 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 674.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112465 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 675.3 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 675.5 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.949916500 -75.949916500 0.008952199 0.010431575 2 1 0 -75.950942714 -0.001026214 0.004937179 0.004741147 3 2 0 -75.951065663 -0.000122949 0.001229676 0.001481343 4 3 0 -75.951088591 -0.000022928 0.000413727 0.000337295 5 4 0 -75.951090219 -0.000001628 0.000226673 0.000125284 6 5 0 -75.951090476 -0.000000257 0.000055410 0.000039737 7 6 0 -75.951090492 -0.000000017 0.000017459 0.000013048 8 7 0 -75.951090494 -0.000000002 0.000004715 0.000002886 9 8 0 -75.951090494 0.000000000 0.000001920 0.000000681 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9510904945 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 676.4 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 676.5 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9510904945 E(1)= 0.0 E(2)= -0.2736094760 E(MP2)= -76.2246999705 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 677.1 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 677.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 678.9 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 679.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 4 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469155404 0.0000357335 0.2632856737 2 1.0 -1.2410201073 0.0003467954 -0.7094293644 3 1.0 1.9785333471 0.0009575378 -1.2951209496 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 678.9 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 679.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114116 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 679.4 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 679.4 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.946564216 -75.946564216 0.011033818 0.011068578 2 1 0 -75.947753921 -0.001189705 0.004992483 0.004902756 3 2 0 -75.947882592 -0.000128671 0.001328607 0.001463061 4 3 0 -75.947905817 -0.000023225 0.000399306 0.000353943 5 4 0 -75.947907377 -0.000001560 0.000221689 0.000112570 6 5 0 -75.947907609 -0.000000232 0.000055270 0.000035532 7 6 0 -75.947907622 -0.000000014 0.000018143 0.000011428 8 7 0 -75.947907624 -0.000000001 0.000003750 0.000002340 9 8 0 -75.947907624 0.000000000 0.000001821 0.000000570 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9479076240 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 680.6 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 680.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9479076240 E(1)= 0.0 E(2)= -0.2698232763 E(MP2)= -76.2177309003 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 681.2 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 681.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 682.9 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 5 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469259510 0.0000216541 0.2570110250 2 1.0 -1.1671292404 0.0004680794 -0.6587211095 3 1.0 1.9057308125 0.0008381796 -1.2452767878 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 682.9 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115276 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 683.5 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 683.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.930573516 -75.930573516 0.013414833 0.012651542 2 1 0 -75.931954155 -0.001380639 0.005079533 0.005165849 3 2 0 -75.932093022 -0.000138867 0.001429270 0.001543909 4 3 0 -75.932116415 -0.000023393 0.000385295 0.000367199 5 4 0 -75.932117904 -0.000001489 0.000217428 0.000108351 6 5 0 -75.932118111 -0.000000208 0.000050725 0.000031400 7 6 0 -75.932118122 -0.000000011 0.000017593 0.000010016 8 7 0 -75.932118123 -0.000000001 0.000002951 0.000001867 9 8 0 -75.932118124 0.000000000 0.000001622 0.000000464 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9321181235 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 684.6 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 684.8 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9321181235 E(1)= 0.0 E(2)= -0.2662367350 E(MP2)= -76.1983548585 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 685.2 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 685.1 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 686.9 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 687.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 6 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469363616 0.0000075747 0.2507363763 2 1.0 -1.0932383735 0.0005893634 -0.6080128547 3 1.0 1.8329282780 0.0007188214 -1.1954326259 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 686.9 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 687.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115450 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 687.5 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 687.4 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.896871603 -75.896871603 0.016044605 0.015554711 2 1 0 -75.898477481 -0.001605878 0.005217321 0.005561667 3 2 0 -75.898633321 -0.000155840 0.001533084 0.001761683 4 3 0 -75.898656871 -0.000023550 0.000372907 0.000376592 5 4 0 -75.898658291 -0.000001420 0.000214770 0.000109020 6 5 0 -75.898658476 -0.000000185 0.000042613 0.000027353 7 6 0 -75.898658485 -0.000000009 0.000015932 0.000008782 8 7 0 -75.898658486 -0.000000001 0.000002451 0.000001476 9 8 0 -75.898658486 0.000000000 0.000001394 0.000000368 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8986584860 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 688.6 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 688.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8986584860 E(1)= 0.0 E(2)= -0.2628582562 E(MP2)= -76.1615167421 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 689.2 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 689.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 690.9 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 690.9 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 7 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469467723 -0.0000065047 0.2444617276 2 1.0 -1.0193475066 0.0007106475 -0.5573045998 3 1.0 1.7601257434 0.0005994631 -1.1455884641 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 690.9 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 690.9 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116090 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 691.5 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 691.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.838373732 -75.838373732 0.019895474 0.018857576 2 1 0 -75.840250166 -0.001876434 0.005421081 0.006110553 3 2 0 -75.840432833 -0.000182667 0.001640137 0.001934401 4 3 0 -75.840456583 -0.000023750 0.000363431 0.000381015 5 4 0 -75.840457941 -0.000001358 0.000214098 0.000109607 6 5 0 -75.840458105 -0.000000165 0.000033046 0.000023353 7 6 0 -75.840458113 -0.000000007 0.000013380 0.000007659 8 7 0 -75.840458114 -0.000000001 0.000002199 0.000001160 9 8 0 -75.840458114 0.000000000 0.000001166 0.000000288 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8404581137 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 692.6 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 692.8 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8404581137 E(1)= 0.0 E(2)= -0.2597012069 E(MP2)= -76.1001593206 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 693.2 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 693.1 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 694.9 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 695.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 8 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469571829 -0.0000205841 0.2381870789 2 1.0 -0.9454566396 0.0008319315 -0.5065963449 3 1.0 1.6873232089 0.0004801049 -1.0957443023 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 694.9 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 695.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116733 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 695.5 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 695.7 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.745072369 -75.745072369 0.024606590 0.021318728 2 1 0 -75.747280400 -0.002208032 0.005967793 0.006812490 3 2 0 -75.747503794 -0.000223393 0.001744391 0.002028463 4 3 0 -75.747527778 -0.000023984 0.000359459 0.000379102 5 4 0 -75.747529085 -0.000001308 0.000215199 0.000109887 6 5 0 -75.747529231 -0.000000146 0.000033498 0.000019755 7 6 0 -75.747529237 -0.000000006 0.000010475 0.000006890 8 7 0 -75.747529238 -0.000000001 0.000001970 0.000000940 9 8 0 -75.747529238 0.000000000 0.000001007 0.000000225 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7475292379 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 696.6 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 696.6 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7475292379 E(1)= 0.0 E(2)= -0.2567866946 E(MP2)= -76.0043159324 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 697.2 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 697.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 698.8 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 698.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 9 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469675935 -0.0000346635 0.2319124302 2 1.0 -0.8715657727 0.0009532155 -0.4558880901 3 1.0 1.6145206744 0.0003607467 -1.0459001404 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 698.8 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 698.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116857 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 699.3 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 699.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.602639840 -75.602639840 0.025334743 0.023550859 2 1 0 -75.605259918 -0.002620077 0.006850208 0.007640873 3 2 0 -75.605542899 -0.000282981 0.001900922 0.002121521 4 3 0 -75.605567100 -0.000024201 0.000365096 0.000369963 5 4 0 -75.605568373 -0.000001273 0.000217295 0.000109263 6 5 0 -75.605568501 -0.000000128 0.000035234 0.000016102 7 6 0 -75.605568506 -0.000000005 0.000008787 0.000005952 8 7 0 -75.605568507 -0.000000001 0.000001824 0.000000906 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.6055685067 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 700.4 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 700.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.6055685067 E(1)= 0.0 E(2)= -0.2541457964 E(MP2)= -75.8597143032 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 701.0 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 701.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 702.6 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 702.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 10 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469780041 -0.0000487429 0.2256377815 2 1.0 -0.7976749058 0.0010744995 -0.4051798352 3 1.0 1.5417181398 0.0002413884 -0.9960559786 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 702.6 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 702.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116708 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 703.1 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 703.0 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.390255803 -75.390255803 0.029091076 0.032516829 2 1 0 -75.393387588 -0.003131784 0.008952107 0.008543613 3 2 0 -75.393754159 -0.000366571 0.001877443 0.002336039 4 3 0 -75.393778539 -0.000024381 0.000402733 0.000353502 5 4 0 -75.393779796 -0.000001256 0.000219208 0.000106938 6 5 0 -75.393779907 -0.000000112 0.000042028 0.000014581 7 6 0 -75.393779911 -0.000000004 0.000010091 0.000004848 8 7 0 -75.393779912 0.000000000 0.000001915 0.000000885 9 8 0 -75.393779912 0.000000000 0.000001040 0.000000192 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.3937799118 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 704.2 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 704.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.3937799118 E(1)= 0.0 E(2)= -0.2518196073 E(MP2)= -75.6455995191 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 704.8 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 705.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 706.5 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 706.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 11 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469884147 -0.0000628223 0.2193631328 2 1.0 -0.7237840389 0.0011957835 -0.3544715804 3 1.0 1.4689156053 0.0001220302 -0.9462118168 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 706.5 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 706.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116647 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 707.0 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 707.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.077150697 -75.077150697 0.033600198 0.033710069 2 1 0 -75.080905352 -0.003754655 0.011922791 0.009460722 3 2 0 -75.081383550 -0.000478198 0.001906060 0.002611073 4 3 0 -75.081408183 -0.000024633 0.000604801 0.000331006 5 4 0 -75.081409454 -0.000001271 0.000219284 0.000102386 6 5 0 -75.081409551 -0.000000097 0.000056849 0.000015249 7 6 0 -75.081409554 -0.000000003 0.000012161 0.000004308 8 7 0 -75.081409554 0.000000000 0.000002217 0.000000860 9 8 0 -75.081409554 0.000000000 0.000001146 0.000000218 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.0814095541 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 708.1 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 708.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.0814095541 E(1)= 0.0 E(2)= -0.2498563605 E(MP2)= -75.3312659146 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 708.7 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 708.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 710.3 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 710.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 12 FOR MODE PAIR 9 8 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0469988254 -0.0000769017 0.2130884840 2 1.0 -0.6498931719 0.0013170675 -0.3037633255 3 1.0 1.3961130707 0.0000026720 -0.8963676550 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 710.3 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 710.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115914 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 710.9 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 711.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -74.616907019 -74.616907019 0.039646287 0.028053022 2 1 0 -74.621397951 -0.004490932 0.014774162 0.010333864 3 2 0 -74.622015645 -0.000617694 0.002731498 0.003239758 4 3 0 -74.622041012 -0.000025367 0.000937941 0.000343660 5 4 0 -74.622042372 -0.000001360 0.000214948 0.000095785 6 5 0 -74.622042455 -0.000000084 0.000070355 0.000015197 7 6 0 -74.622042458 -0.000000003 0.000017715 0.000003853 8 7 0 -74.622042458 0.000000000 0.000002197 0.000000778 9 8 0 -74.622042458 0.000000000 0.000001296 0.000000186 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.6220424583 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 712.0 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 712.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -74.6220424583 E(1)= 0.0 E(2)= -0.2483132763 E(MP2)= -74.8703557346 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 712.6 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 712.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 714.2 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 714.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0461916520 0.0001596721 0.3208192625 2 1.0 -1.3443476441 -0.0008839744 -1.7457255139 3 1.0 0.6029671888 -0.0004272657 -1.1569783376 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 714.2 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 714.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116846 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 714.7 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 714.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -74.960790748 -74.960790748 0.500015930 0.306093542 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.837187560 -0.876396812 0.121783446 0.075772028 3 2 0 -75.881688649 -0.044501088 0.041224818 0.045748407 4 3 0 -75.908629755 -0.026941106 0.009184290 0.008914525 5 4 0 -75.909913989 -0.001284234 0.005266947 0.003061179 6 5 0 -75.910071232 -0.000157244 0.000573728 0.000474009 7 6 0 -75.910074002 -0.000002770 0.000125337 0.000099612 8 7 0 -75.910074139 -0.000000137 0.000020804 0.000017842 9 8 0 -75.910074144 -0.000000005 0.000007749 0.000005783 10 9 0 -75.910074145 -0.000000001 0.000002762 0.000001715 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9100741445 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.26 TOTAL CPU TIME = 716.0 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 716.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9100741445 E(1)= 0.0 E(2)= -0.2769538681 E(MP2)= -76.1870280127 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.63 TOTAL CPU TIME = 716.6 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 716.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 718.4 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 718.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0463280002 0.0001305435 0.3074112501 2 1.0 -1.4255020337 -0.0008414346 -1.6403785162 3 1.0 0.6843300119 -0.0004694251 -1.0517941324 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 718.4 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 718.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116925 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 718.9 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 719.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.909881892 -75.909881892 0.015225368 0.017125999 2 1 0 -75.912626257 -0.002744365 0.009511062 0.005593113 3 2 0 -75.912957027 -0.000330770 0.002448235 0.002914917 4 3 0 -75.913030012 -0.000072985 0.001062056 0.000814110 5 4 0 -75.913036908 -0.000006896 0.000715286 0.000240751 6 5 0 -75.913037729 -0.000000822 0.000133708 0.000052110 7 6 0 -75.913037757 -0.000000028 0.000036599 0.000010095 8 7 0 -75.913037759 -0.000000002 0.000005775 0.000004014 9 8 0 -75.913037759 0.000000000 0.000001787 0.000001039 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9130377593 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 720.0 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 720.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9130377593 E(1)= 0.0 E(2)= -0.2735623488 E(MP2)= -76.1866001081 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 720.6 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 720.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 722.4 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 722.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0464643484 0.0001014150 0.2940032378 2 1.0 -1.5066564232 -0.0007988948 -1.5350315185 3 1.0 0.7656928351 -0.0005115844 -0.9466099272 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 722.4 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 722.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116846 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 722.9 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 722.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.906528889 -75.906528889 0.016409847 0.016759063 2 1 0 -75.908898794 -0.002369904 0.007360570 0.004922960 3 2 0 -75.909103982 -0.000205188 0.002227589 0.002565964 4 3 0 -75.909149282 -0.000045300 0.000724463 0.000511195 5 4 0 -75.909151695 -0.000002413 0.000392346 0.000203085 6 5 0 -75.909152107 -0.000000412 0.000099243 0.000039802 7 6 0 -75.909152120 -0.000000014 0.000029431 0.000008798 8 7 0 -75.909152121 -0.000000001 0.000002964 0.000002049 9 8 0 -75.909152121 0.000000000 0.000000939 0.000000552 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9091521213 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 724.0 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 724.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9091521213 E(1)= 0.0 E(2)= -0.2697791657 E(MP2)= -76.1789312870 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 724.6 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 724.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 726.4 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 726.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0466006965 0.0000722864 0.2805952254 2 1.0 -1.5878108128 -0.0007563550 -1.4296845208 3 1.0 0.8470556582 -0.0005537438 -0.8414257219 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 726.4 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 726.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116847 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 726.9 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 727.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.897067425 -75.897067425 0.017994656 0.016004465 2 1 0 -75.899155393 -0.002087968 0.006193277 0.004227374 3 2 0 -75.899295751 -0.000140358 0.002495300 0.001805248 4 3 0 -75.899325778 -0.000030027 0.000485766 0.000273159 5 4 0 -75.899326512 -0.000000734 0.000270359 0.000107584 6 5 0 -75.899326618 -0.000000106 0.000058037 0.000024765 7 6 0 -75.899326624 -0.000000006 0.000020292 0.000006819 8 7 0 -75.899326625 -0.000000001 0.000003384 0.000001543 9 8 0 -75.899326625 0.000000000 0.000000653 0.000000448 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8993266249 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 728.0 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 728.0 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8993266249 E(1)= 0.0 E(2)= -0.2663073356 E(MP2)= -76.1656339605 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 728.7 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 728.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 730.3 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 730.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0467370447 0.0000431578 0.2671872131 2 1.0 -1.6689652024 -0.0007138152 -1.3243375231 3 1.0 0.9284184813 -0.0005959032 -0.7362415167 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 730.3 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 730.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116562 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 730.8 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 730.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.884166791 -75.884166791 0.020102614 0.016789962 2 1 0 -75.886047416 -0.001880625 0.006205170 0.003400328 3 2 0 -75.886159497 -0.000112081 0.002579932 0.001269579 4 3 0 -75.886180456 -0.000020959 0.000327359 0.000284607 5 4 0 -75.886181034 -0.000000579 0.000157598 0.000098482 6 5 0 -75.886181092 -0.000000058 0.000023669 0.000014613 7 6 0 -75.886181095 -0.000000003 0.000010021 0.000003883 8 7 0 -75.886181095 0.000000000 0.000002323 0.000000539 9 8 0 -75.886181095 0.000000000 0.000000256 0.000000126 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8861810954 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 731.9 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 732.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8861810954 E(1)= 0.0 E(2)= -0.2635223396 E(MP2)= -76.1497034349 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 732.5 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 732.5 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 734.3 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 734.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0468733929 0.0000140293 0.2537792007 2 1.0 -1.7501195919 -0.0006712754 -1.2189905254 3 1.0 1.0097813044 -0.0006380626 -0.6310573114 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 734.3 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 734.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115487 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 734.8 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 734.7 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.871610611 -75.871610611 0.022274205 0.017619346 2 1 0 -75.873344040 -0.001733429 0.006451751 0.003430602 3 2 0 -75.873448522 -0.000104482 0.002350289 0.001023194 4 3 0 -75.873461594 -0.000013072 0.000399252 0.000384597 5 4 0 -75.873462612 -0.000001018 0.000148889 0.000092151 6 5 0 -75.873462690 -0.000000078 0.000019428 0.000021295 7 6 0 -75.873462694 -0.000000004 0.000013408 0.000004088 8 7 0 -75.873462694 0.000000000 0.000004373 0.000001064 9 8 0 -75.873462694 0.000000000 0.000000908 0.000000404 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8734626945 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 735.9 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 736.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8734626945 E(1)= 0.0 E(2)= -0.2616062307 E(MP2)= -76.1350689251 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 736.5 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 736.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 738.3 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 738.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0470097410 -0.0000150993 0.2403711883 2 1.0 -1.8312739815 -0.0006287355 -1.1136435278 3 1.0 1.0911441276 -0.0006802219 -0.5258731062 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 738.3 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 738.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114710 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 738.8 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 738.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.863148534 -75.863148534 0.023519782 0.018171875 2 1 0 -75.864785643 -0.001637108 0.006531663 0.003554141 3 2 0 -75.864893101 -0.000107458 0.001558115 0.000735738 4 3 0 -75.864898966 -0.000005865 0.000422650 0.000471990 5 4 0 -75.864900214 -0.000001248 0.000137312 0.000060680 6 5 0 -75.864900263 -0.000000049 0.000032700 0.000015734 7 6 0 -75.864900266 -0.000000003 0.000009935 0.000002806 8 7 0 -75.864900266 0.000000000 0.000003753 0.000001026 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8649002659 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 739.8 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 739.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8649002659 E(1)= 0.0 E(2)= -0.2606139222 E(MP2)= -76.1255141881 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 740.4 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 740.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 742.1 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 742.1 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0471460892 -0.0000442279 0.2269631760 2 1.0 -1.9124283710 -0.0005861957 -1.0082965301 3 1.0 1.1725069507 -0.0007223813 -0.4206889010 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 742.1 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 742.1 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114159 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 742.7 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 742.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.861170810 -75.861170810 0.022224978 0.018221772 2 1 0 -75.862757538 -0.001586729 0.006219577 0.003293752 3 2 0 -75.862870913 -0.000113375 0.001562374 0.000694284 4 3 0 -75.862875702 -0.000004790 0.000310924 0.000180768 5 4 0 -75.862876207 -0.000000504 0.000149327 0.000096384 6 5 0 -75.862876272 -0.000000065 0.000042048 0.000015084 7 6 0 -75.862876274 -0.000000002 0.000008609 0.000003678 8 7 0 -75.862876274 0.000000000 0.000001499 0.000000927 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8628762745 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 743.7 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 743.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8628762745 E(1)= 0.0 E(2)= -0.2605053492 E(MP2)= -76.1233816237 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 744.3 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 744.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 746.0 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 746.2 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0472824374 -0.0000733564 0.2135551636 2 1.0 -1.9935827606 -0.0005436559 -0.9029495324 3 1.0 1.2538697738 -0.0007645407 -0.3155046957 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 746.0 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 746.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112805 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 746.6 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 746.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.865843127 -75.865843127 0.020660293 0.017585466 2 1 0 -75.867430656 -0.001587529 0.005356221 0.002882854 3 2 0 -75.867552520 -0.000121864 0.002197360 0.001250833 4 3 0 -75.867562831 -0.000010311 0.000529051 0.000468780 5 4 0 -75.867564557 -0.000001726 0.000247767 0.000105301 6 5 0 -75.867564691 -0.000000134 0.000067273 0.000028235 7 6 0 -75.867564704 -0.000000014 0.000027024 0.000012840 8 7 0 -75.867564707 -0.000000002 0.000008262 0.000003130 9 8 0 -75.867564707 0.000000000 0.000002318 0.000000892 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8675647068 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 747.7 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 747.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8675647068 E(1)= 0.0 E(2)= -0.2611753488 E(MP2)= -76.1287400556 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 748.3 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 748.5 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 749.9 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 750.1 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0474187855 -0.0001024850 0.2001471513 2 1.0 -2.0747371501 -0.0005011161 -0.7976025347 3 1.0 1.3352325969 -0.0008067000 -0.2103204905 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 749.9 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 750.1 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110606 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 750.4 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 750.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.875191423 -75.875191423 0.016689792 0.016262076 2 1 0 -75.876842563 -0.001651140 0.004213252 0.003149927 3 2 0 -75.876985127 -0.000142564 0.002425774 0.001598674 4 3 0 -75.877006767 -0.000021640 0.000540179 0.000429766 5 4 0 -75.877009456 -0.000002689 0.000402034 0.000205169 6 5 0 -75.877009908 -0.000000451 0.000102385 0.000045744 7 6 0 -75.877009943 -0.000000036 0.000036092 0.000020527 8 7 0 -75.877009949 -0.000000005 0.000010515 0.000003496 9 8 0 -75.877009949 0.000000000 0.000002279 0.000001092 10 9 0 -75.877009949 0.000000000 0.000000496 0.000000168 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8770099488 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.26 TOTAL CPU TIME = 751.7 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 751.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8770099488 E(1)= 0.0 E(2)= -0.2624697281 E(MP2)= -76.1394796769 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 752.3 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 752.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 754.0 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 753.9 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0475551337 -0.0001316135 0.1867391389 2 1.0 -2.1558915397 -0.0004585763 -0.6922555370 3 1.0 1.4165954201 -0.0008488594 -0.1051362852 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 754.0 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 754.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105858 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 754.6 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 754.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.886053773 -75.886053773 0.015184325 0.014458789 2 1 0 -75.887815323 -0.001761550 0.004741712 0.003839328 3 2 0 -75.887997899 -0.000182576 0.002508378 0.001852274 4 3 0 -75.888033283 -0.000035384 0.000854741 0.000630577 5 4 0 -75.888039680 -0.000006397 0.000516858 0.000280003 6 5 0 -75.888040616 -0.000000935 0.000146445 0.000079687 7 6 0 -75.888040695 -0.000000079 0.000049600 0.000020173 8 7 0 -75.888040702 -0.000000007 0.000014026 0.000004484 9 8 0 -75.888040702 0.000000000 0.000002705 0.000001495 10 9 0 -75.888040702 0.000000000 0.000000744 0.000000284 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8880407021 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 755.8 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 755.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8880407021 E(1)= 0.0 E(2)= -0.2641900286 E(MP2)= -76.1522307307 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 756.4 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 756.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 758.1 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 758.1 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0476914819 -0.0001607421 0.1733311266 2 1.0 -2.2370459293 -0.0004160365 -0.5869085393 3 1.0 1.4979582432 -0.0008910188 0.0000479200 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 758.1 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 758.1 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098490 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 758.7 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 758.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.895262401 -75.895262401 0.014330689 0.014305345 2 1 0 -75.897136605 -0.001874204 0.005072366 0.004226238 3 2 0 -75.897376917 -0.000240312 0.003303896 0.002124291 4 3 0 -75.897431167 -0.000054250 0.001568936 0.000903027 5 4 0 -75.897445341 -0.000014173 0.000591206 0.000295502 6 5 0 -75.897446612 -0.000001272 0.000178933 0.000099052 7 6 0 -75.897446739 -0.000000126 0.000051043 0.000017230 8 7 0 -75.897446744 -0.000000006 0.000014109 0.000004778 9 8 0 -75.897446745 0.000000000 0.000001901 0.000001302 10 9 0 -75.897446745 0.000000000 0.000000751 0.000000365 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8974467448 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 759.9 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 760.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8974467448 E(1)= 0.0 E(2)= -0.2661159654 E(MP2)= -76.1635627102 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 760.5 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 760.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 762.2 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 762.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0376568217 0.0001597694 0.3208668859 2 1.0 -1.2775836581 -0.0007657916 -1.6926656685 3 1.0 0.6707912156 -0.0003074217 -1.2108006409 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 762.2 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 762.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116813 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 762.8 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 762.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.703089887 -75.703089887 0.766075371 0.188825276 2 1 0 -75.839234789 -0.136144902 0.540928069 0.130357762 3 2 0 -75.922388913 -0.083154123 0.102413008 0.037364275 4 3 0 -75.931659165 -0.009270252 0.029743175 0.017614299 5 4 0 -75.933584359 -0.001925195 0.024970701 0.007266338 6 5 0 -75.933914087 -0.000329728 0.026119675 0.002373629 7 6 0 -75.933992158 -0.000078071 0.008847588 0.001777904 8 7 0 -75.934013348 -0.000021190 0.004427461 0.000659971 9 8 0 -75.934017494 -0.000004146 0.000789011 0.000245683 10 9 0 -75.934017939 -0.000000445 0.000729115 0.000125314 11 10 0 -75.934018009 -0.000000070 0.000367147 0.000043549 12 11 0 -75.934018021 -0.000000012 0.000188491 0.000020377 13 12 0 -75.934018024 -0.000000003 0.000080432 0.000012534 14 13 0 -75.934018025 -0.000000001 0.000010070 0.000003778 15 14 0 -75.934018025 0.000000000 0.000001294 0.000000969 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9340180246 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.89 TOTAL CPU TIME = 764.7 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 764.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9340180246 E(1)= 0.0 E(2)= -0.2767105613 E(MP2)= -76.2107285859 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 765.3 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 765.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 767.1 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 767.0 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0377931698 0.0001306408 0.3074588735 2 1.0 -1.3587380476 -0.0007232518 -1.5873186708 3 1.0 0.7521540387 -0.0003495810 -1.1056164357 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 767.1 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 767.0 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116880 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 767.7 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 767.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.942178671 -75.942178671 0.014081190 0.016413332 2 1 0 -75.944850016 -0.002671345 0.010191269 0.005643858 3 2 0 -75.945207057 -0.000357041 0.001915678 0.002836395 4 3 0 -75.945281011 -0.000073954 0.000981015 0.000774292 5 4 0 -75.945288049 -0.000007038 0.000697021 0.000207258 6 5 0 -75.945288770 -0.000000721 0.000100330 0.000049771 7 6 0 -75.945288794 -0.000000023 0.000030843 0.000009671 8 7 0 -75.945288795 -0.000000001 0.000005244 0.000003756 9 8 0 -75.945288795 0.000000000 0.000001662 0.000000916 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9452887952 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 768.8 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 769.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9452887952 E(1)= 0.0 E(2)= -0.2735870930 E(MP2)= -76.2188758882 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 769.4 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 769.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 771.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 771.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0379295180 0.0001015123 0.2940508612 2 1.0 -1.4398924372 -0.0006807120 -1.4819716731 3 1.0 0.8335168619 -0.0003917404 -1.0004322305 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 771.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 771.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116768 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 771.7 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 771.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.948694906 -75.948694906 0.014845921 0.015935915 2 1 0 -75.950942233 -0.002247327 0.007924740 0.004896895 3 2 0 -75.951158549 -0.000216316 0.001691432 0.002466576 4 3 0 -75.951204346 -0.000045797 0.000700698 0.000532641 5 4 0 -75.951207194 -0.000002849 0.000461648 0.000194849 6 5 0 -75.951207626 -0.000000431 0.000078307 0.000039961 7 6 0 -75.951207637 -0.000000012 0.000024714 0.000008399 8 7 0 -75.951207638 -0.000000001 0.000002743 0.000001937 9 8 0 -75.951207638 0.000000000 0.000000985 0.000000507 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9512076383 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 772.8 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 772.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9512076383 E(1)= 0.0 E(2)= -0.2699348056 E(MP2)= -76.2211424438 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 773.4 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 773.4 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 775.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 775.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0380658662 0.0000723837 0.2806428488 2 1.0 -1.5210468267 -0.0006381722 -1.3766246754 3 1.0 0.9148796850 -0.0004338998 -0.8952480252 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 775.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 775.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116737 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 775.7 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 775.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.949810580 -75.949810580 0.015927072 0.015218273 2 1 0 -75.951734671 -0.001924090 0.006291086 0.004128335 3 2 0 -75.951874318 -0.000139647 0.001885958 0.002046980 4 3 0 -75.951903335 -0.000029017 0.000487457 0.000281031 5 4 0 -75.951904310 -0.000000975 0.000292521 0.000115270 6 5 0 -75.951904474 -0.000000164 0.000060055 0.000029759 7 6 0 -75.951904481 -0.000000006 0.000020191 0.000007278 8 7 0 -75.951904481 -0.000000001 0.000002402 0.000001367 9 8 0 -75.951904481 0.000000000 0.000000630 0.000000371 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9519044812 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 776.8 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 777.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9519044812 E(1)= 0.0 E(2)= -0.2665060821 E(MP2)= -76.2184105633 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 777.4 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 777.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 779.2 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 779.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0382022144 0.0000432551 0.2672348365 2 1.0 -1.6022012163 -0.0005956324 -1.2712776777 3 1.0 0.9962425081 -0.0004760591 -0.7900638200 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 779.2 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 779.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116429 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 779.7 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 779.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.946882915 -75.946882915 0.017660781 0.014787262 2 1 0 -75.948568593 -0.001685677 0.005586911 0.003243775 3 2 0 -75.948671645 -0.000103053 0.001965874 0.001162825 4 3 0 -75.948690251 -0.000018606 0.000368424 0.000298275 5 4 0 -75.948690788 -0.000000537 0.000193608 0.000101755 6 5 0 -75.948690848 -0.000000061 0.000033510 0.000016816 7 6 0 -75.948690852 -0.000000004 0.000011290 0.000004601 8 7 0 -75.948690852 0.000000000 0.000003596 0.000000955 9 8 0 -75.948690852 0.000000000 0.000000431 0.000000318 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9486908525 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 780.8 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 780.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9486908525 E(1)= 0.0 E(2)= -0.2637090305 E(MP2)= -76.2123998829 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 781.4 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 781.4 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 783.0 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 783.0 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0383385625 0.0000141266 0.2538268241 2 1.0 -1.6833556059 -0.0005530925 -1.1659306800 3 1.0 1.0776053312 -0.0005182185 -0.6848796147 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 783.0 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 783.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115161 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 783.6 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 783.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.942049976 -75.942049976 0.019885007 0.014179997 2 1 0 -75.943568051 -0.001518075 0.005647959 0.003281010 3 2 0 -75.943657957 -0.000089905 0.001707482 0.000961429 4 3 0 -75.943668164 -0.000010208 0.000395242 0.000392737 5 4 0 -75.943668973 -0.000000809 0.000155110 0.000094501 6 5 0 -75.943669025 -0.000000052 0.000029530 0.000014341 7 6 0 -75.943669029 -0.000000004 0.000006785 0.000003077 8 7 0 -75.943669029 0.000000000 0.000002717 0.000000841 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9436690287 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 784.6 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 784.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9436690287 E(1)= 0.0 E(2)= -0.2617437755 E(MP2)= -76.2054128043 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 785.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 785.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 786.8 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 786.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0384749107 -0.0000150020 0.2404188117 2 1.0 -1.7645099954 -0.0005105527 -1.0605836824 3 1.0 1.1589681544 -0.0005603779 -0.5796954095 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 786.8 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 786.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114106 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 787.3 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 787.5 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.937533491 -75.937533491 0.021679344 0.014604053 2 1 0 -75.938944719 -0.001411228 0.005984372 0.003363265 3 2 0 -75.939034231 -0.000089513 0.001095291 0.000664104 4 3 0 -75.939038174 -0.000003943 0.000359150 0.000434014 5 4 0 -75.939039052 -0.000000877 0.000130643 0.000059689 6 5 0 -75.939039086 -0.000000034 0.000030351 0.000012697 7 6 0 -75.939039088 -0.000000002 0.000005651 0.000002555 8 7 0 -75.939039088 0.000000000 0.000002254 0.000000781 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9390390882 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 788.3 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 788.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9390390882 E(1)= 0.0 E(2)= -0.2606756635 E(MP2)= -76.1997147517 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 788.9 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 789.1 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 790.5 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 790.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0386112589 -0.0000441306 0.2270107994 2 1.0 -1.8456643850 -0.0004680129 -0.9552366847 3 1.0 1.2403309775 -0.0006025373 -0.4745112042 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 790.5 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 790.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113364 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 791.1 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 791.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.934874527 -75.934874527 0.021447592 0.014715277 2 1 0 -75.936232811 -0.001358285 0.006091420 0.003122966 3 2 0 -75.936327165 -0.000094353 0.001326044 0.000647627 4 3 0 -75.936330751 -0.000003587 0.000300513 0.000154908 5 4 0 -75.936331239 -0.000000488 0.000153012 0.000078958 6 5 0 -75.936331291 -0.000000052 0.000043649 0.000012917 7 6 0 -75.936331295 -0.000000003 0.000009938 0.000005484 8 7 0 -75.936331295 0.000000000 0.000003448 0.000001443 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9363312949 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 792.1 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 792.0 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9363312949 E(1)= 0.0 E(2)= -0.2604736276 E(MP2)= -76.1968049226 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 792.7 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 792.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 794.3 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 794.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0387476070 -0.0000732591 0.2136027870 2 1.0 -1.9268187745 -0.0004254731 -0.8498896870 3 1.0 1.3216938006 -0.0006446966 -0.3693269990 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 794.3 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 794.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112151 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 794.8 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 794.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.934425042 -75.934425042 0.019057621 0.014273944 2 1 0 -75.935783593 -0.001358551 0.005479351 0.002602999 3 2 0 -75.935887081 -0.000103488 0.002020829 0.001173379 4 3 0 -75.935895900 -0.000008819 0.000501414 0.000382554 5 4 0 -75.935897363 -0.000001463 0.000243237 0.000110240 6 5 0 -75.935897504 -0.000000142 0.000070289 0.000026892 7 6 0 -75.935897517 -0.000000013 0.000021542 0.000010682 8 7 0 -75.935897519 -0.000000002 0.000006855 0.000002466 9 8 0 -75.935897519 0.000000000 0.000001696 0.000000705 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9358975190 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 795.9 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 796.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9358975190 E(1)= 0.0 E(2)= -0.2610449281 E(MP2)= -76.1969424471 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 796.6 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 796.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 798.2 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 798.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0388839552 -0.0001023877 0.2001947747 2 1.0 -2.0079731641 -0.0003829333 -0.7445426893 3 1.0 1.4030566237 -0.0006868560 -0.2641427938 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 798.2 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 798.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109601 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 798.7 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 798.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.935339053 -75.935339053 0.016036196 0.013227902 2 1 0 -75.936755712 -0.001416659 0.004336441 0.003318475 3 2 0 -75.936879443 -0.000123730 0.002217713 0.001467910 4 3 0 -75.936897768 -0.000018325 0.000544838 0.000390802 5 4 0 -75.936900039 -0.000002271 0.000372174 0.000184261 6 5 0 -75.936900412 -0.000000373 0.000078807 0.000037217 7 6 0 -75.936900435 -0.000000023 0.000029709 0.000013954 8 7 0 -75.936900438 -0.000000003 0.000007711 0.000002535 9 8 0 -75.936900438 0.000000000 0.000001631 0.000000874 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9369004381 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 799.8 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 800.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9369004381 E(1)= 0.0 E(2)= -0.2622535626 E(MP2)= -76.1991540007 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 800.4 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 800.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 802.1 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 802.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0390203034 -0.0001315163 0.1867867623 2 1.0 -2.0891275536 -0.0003403935 -0.6391956916 3 1.0 1.4844194469 -0.0007290154 -0.1589585885 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 802.2 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 802.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104049 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 802.7 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 802.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.936046490 -75.936046490 0.013469243 0.012280800 2 1 0 -75.937566863 -0.001520373 0.004339898 0.003990429 3 2 0 -75.937727434 -0.000160571 0.002294931 0.001801190 4 3 0 -75.937757211 -0.000029777 0.000739486 0.000563319 5 4 0 -75.937762200 -0.000004989 0.000445091 0.000240256 6 5 0 -75.937762879 -0.000000679 0.000101422 0.000063177 7 6 0 -75.937762927 -0.000000048 0.000038154 0.000013575 8 7 0 -75.937762930 -0.000000004 0.000010533 0.000002713 9 8 0 -75.937762930 0.000000000 0.000002012 0.000001032 10 9 0 -75.937762930 0.000000000 0.000000442 0.000000202 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9377629305 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 803.9 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 804.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9377629305 E(1)= 0.0 E(2)= -0.2639193847 E(MP2)= -76.2016823152 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 804.5 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 804.5 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 806.3 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 806.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0391566515 -0.0001606448 0.1733787500 2 1.0 -2.1702819432 -0.0002978537 -0.5338486939 3 1.0 1.5657822700 -0.0007711747 -0.0537743833 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 806.3 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 806.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2096173 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 806.8 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 807.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.934896169 -75.934896169 0.012903301 0.011065425 2 1 0 -75.936529984 -0.001633815 0.004768414 0.004387275 3 2 0 -75.936743777 -0.000213792 0.003036188 0.002063071 4 3 0 -75.936789052 -0.000045275 0.001372305 0.000796183 5 4 0 -75.936799514 -0.000010462 0.000510096 0.000253161 6 5 0 -75.936800407 -0.000000893 0.000147144 0.000079310 7 6 0 -75.936800487 -0.000000080 0.000037674 0.000014252 8 7 0 -75.936800490 -0.000000003 0.000011032 0.000002960 9 8 0 -75.936800490 0.000000000 0.000001651 0.000000775 10 9 0 -75.936800490 0.000000000 0.000000308 0.000000267 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9368004899 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.24 TOTAL CPU TIME = 808.0 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 808.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9368004899 E(1)= 0.0 E(2)= -0.2658338652 E(MP2)= -76.2026343551 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 808.7 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 808.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 810.4 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 810.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0291219913 0.0001598667 0.3209145093 2 1.0 -1.2108196720 -0.0006476088 -1.6396058231 3 1.0 0.7386152424 -0.0001875776 -1.2646229442 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 810.4 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 810.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116556 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 810.9 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 810.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.745668179 -75.745668179 0.603374021 0.160926446 2 1 0 -75.873190698 -0.127522520 0.409797814 0.110585703 3 2 0 -75.942499912 -0.069309214 0.076615425 0.032483817 4 3 0 -75.949914939 -0.007415027 0.024402341 0.013459749 5 4 0 -75.951320894 -0.001405955 0.016298822 0.005105974 6 5 0 -75.951540243 -0.000219349 0.017160702 0.001969513 7 6 0 -75.951584882 -0.000044639 0.006742708 0.001405406 8 7 0 -75.951597749 -0.000012868 0.003530627 0.000482434 9 8 0 -75.951600178 -0.000002429 0.000576313 0.000167419 10 9 0 -75.951600413 -0.000000234 0.000452633 0.000086748 11 10 0 -75.951600449 -0.000000036 0.000200656 0.000028908 12 11 0 -75.951600455 -0.000000006 0.000111053 0.000012577 13 12 0 -75.951600456 -0.000000001 0.000041456 0.000008195 14 13 0 -75.951600456 0.000000000 0.000005688 0.000002582 15 14 0 -75.951600457 0.000000000 0.000001276 0.000000642 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9516004565 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.87 TOTAL CPU TIME = 812.8 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 812.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9516004565 E(1)= 0.0 E(2)= -0.2765575575 E(MP2)= -76.2281580140 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 813.4 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 813.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.87 TOTAL CPU TIME = 815.3 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 815.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0292583395 0.0001307381 0.3075064969 2 1.0 -1.2919740616 -0.0006050690 -1.5342588254 3 1.0 0.8199780655 -0.0002297370 -1.1594387390 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 815.3 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 815.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116684 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 815.8 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 816.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.965543585 -75.965543585 0.012916071 0.014971395 2 1 0 -75.968172612 -0.002629027 0.010739314 0.005793833 3 2 0 -75.968560237 -0.000387625 0.001737912 0.002775110 4 3 0 -75.968634850 -0.000074613 0.000885099 0.000725960 5 4 0 -75.968641851 -0.000007002 0.000640637 0.000187987 6 5 0 -75.968642478 -0.000000627 0.000082838 0.000045797 7 6 0 -75.968642498 -0.000000020 0.000025407 0.000008993 8 7 0 -75.968642499 -0.000000001 0.000006116 0.000003419 9 8 0 -75.968642499 0.000000000 0.000001365 0.000000792 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9686424992 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 816.9 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 817.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9686424992 E(1)= 0.0 E(2)= -0.2736791482 E(MP2)= -76.2423216474 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 817.5 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 817.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 819.3 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 819.2 SECONDS, CPU UTILIZATION IS 100.01% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0293946877 0.0001016095 0.2940984846 2 1.0 -1.3731284511 -0.0005625292 -1.4289118277 3 1.0 0.9013408886 -0.0002718964 -1.0542545337 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 819.3 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 819.2 SECONDS, CPU UTILIZATION IS 100.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116697 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 819.8 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 819.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978819086 -75.978819086 0.013388665 0.014827835 2 1 0 -75.980983146 -0.002164060 0.008422000 0.004981683 3 2 0 -75.981216299 -0.000233153 0.001250939 0.002344544 4 3 0 -75.981263110 -0.000046811 0.000658061 0.000532715 5 4 0 -75.981266260 -0.000003150 0.000492049 0.000177637 6 5 0 -75.981266677 -0.000000417 0.000056614 0.000038809 7 6 0 -75.981266687 -0.000000010 0.000020320 0.000007843 8 7 0 -75.981266688 -0.000000001 0.000003686 0.000001836 9 8 0 -75.981266688 0.000000000 0.000000955 0.000000469 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9812666876 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 820.9 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 821.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9812666876 E(1)= 0.0 E(2)= -0.2701456646 E(MP2)= -76.2514123522 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 821.5 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 821.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 823.2 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 823.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0295310358 0.0000724810 0.2806904722 2 1.0 -1.4542828407 -0.0005199894 -1.3235648300 3 1.0 0.9827037118 -0.0003140557 -0.9490703285 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 823.3 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 823.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116478 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 823.8 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 824.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.987065876 -75.987065876 0.014001481 0.013907487 2 1 0 -75.988872544 -0.001806669 0.006738913 0.004158473 3 2 0 -75.989017917 -0.000145373 0.001243578 0.001960135 4 3 0 -75.989047193 -0.000029276 0.000478952 0.000305290 5 4 0 -75.989048411 -0.000001218 0.000311479 0.000125274 6 5 0 -75.989048613 -0.000000202 0.000043376 0.000030307 7 6 0 -75.989048619 -0.000000005 0.000017041 0.000006839 8 7 0 -75.989048619 0.000000000 0.000002424 0.000001154 9 8 0 -75.989048619 0.000000000 0.000000686 0.000000301 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9890486192 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 824.9 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 825.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9890486192 E(1)= 0.0 E(2)= -0.2667552011 E(MP2)= -76.2558038203 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 825.5 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 825.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 827.3 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 827.5 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0296673840 0.0000433524 0.2672824599 2 1.0 -1.5354372302 -0.0004774495 -1.2182178323 3 1.0 1.0640665349 -0.0003562151 -0.8438861233 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 827.3 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 827.5 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116233 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 827.8 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 827.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.990772691 -75.990772691 0.015277815 0.013158056 2 1 0 -75.992315551 -0.001542860 0.005640752 0.003274517 3 2 0 -75.992416577 -0.000101026 0.001347947 0.001253219 4 3 0 -75.992434557 -0.000017980 0.000390619 0.000300013 5 4 0 -75.992435152 -0.000000595 0.000216496 0.000104134 6 5 0 -75.992435235 -0.000000083 0.000041584 0.000018918 7 6 0 -75.992435239 -0.000000004 0.000012226 0.000005124 8 7 0 -75.992435239 0.000000000 0.000002916 0.000001060 9 8 0 -75.992435239 0.000000000 0.000000568 0.000000263 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9924352394 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 828.9 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 829.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9924352394 E(1)= 0.0 E(2)= -0.2639469247 E(MP2)= -76.2563821641 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 829.5 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 829.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 831.3 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 831.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0298037322 0.0000142238 0.2538744475 2 1.0 -1.6165916198 -0.0004349097 -1.1128708347 3 1.0 1.1454293580 -0.0003983745 -0.7387019180 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 831.3 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 831.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114773 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 831.8 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 832.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.991041792 -75.991041792 0.017298018 0.011470391 2 1 0 -75.992400349 -0.001358557 0.005623779 0.003297864 3 2 0 -75.992483344 -0.000082994 0.001085384 0.000935361 4 3 0 -75.992492480 -0.000009136 0.000385756 0.000391647 5 4 0 -75.992493204 -0.000000724 0.000165543 0.000095138 6 5 0 -75.992493255 -0.000000051 0.000045260 0.000020895 7 6 0 -75.992493260 -0.000000005 0.000007028 0.000004053 8 7 0 -75.992493260 0.000000000 0.000003762 0.000001092 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9924932601 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 832.8 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 833.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9924932601 E(1)= 0.0 E(2)= -0.2619379999 E(MP2)= -76.2544312600 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 833.4 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 833.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 835.1 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 835.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0299400803 -0.0000149047 0.2404664351 2 1.0 -1.6977460094 -0.0003923699 -1.0075238370 3 1.0 1.2267921812 -0.0004405338 -0.6335177128 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 835.1 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 835.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113292 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 835.7 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 835.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.989161902 -75.989161902 0.019373791 0.011434391 2 1 0 -75.990404631 -0.001242728 0.005976518 0.003319091 3 2 0 -75.990484407 -0.000079776 0.001036763 0.000600466 4 3 0 -75.990487496 -0.000003090 0.000358714 0.000412931 5 4 0 -75.990488213 -0.000000717 0.000135426 0.000062659 6 5 0 -75.990488247 -0.000000033 0.000039913 0.000014393 7 6 0 -75.990488250 -0.000000003 0.000007546 0.000003279 8 7 0 -75.990488250 0.000000000 0.000003253 0.000001384 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9904882500 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 836.7 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 836.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9904882500 E(1)= 0.0 E(2)= -0.2608033958 E(MP2)= -76.2512916458 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 837.3 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 837.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 838.9 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 839.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0300764285 -0.0000440333 0.2270584228 2 1.0 -1.7789003989 -0.0003498301 -0.9021768393 3 1.0 1.3081550043 -0.0004826932 -0.5283335075 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 838.9 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 839.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112887 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 839.4 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 839.7 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.986158012 -75.986158012 0.019944943 0.011704030 2 1 0 -75.987344390 -0.001186378 0.006101572 0.003075792 3 2 0 -75.987427704 -0.000083314 0.001336296 0.000594771 4 3 0 -75.987430641 -0.000002937 0.000294406 0.000167644 5 4 0 -75.987431117 -0.000000476 0.000129194 0.000066266 6 5 0 -75.987431159 -0.000000042 0.000041083 0.000013786 7 6 0 -75.987431164 -0.000000004 0.000007927 0.000003861 8 7 0 -75.987431164 0.000000000 0.000003885 0.000001463 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9874311639 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 840.4 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 840.6 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9874311639 E(1)= 0.0 E(2)= -0.2605199185 E(MP2)= -76.2479510825 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 841.0 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 841.0 SECONDS, CPU UTILIZATION IS 100.01% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 842.7 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 842.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0302127767 -0.0000731619 0.2136504104 2 1.0 -1.8600547885 -0.0003072903 -0.7968298416 3 1.0 1.3895178274 -0.0005248526 -0.4231493023 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 842.7 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 842.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110979 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 843.3 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 843.5 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.982477492 -75.982477492 0.017135306 0.011463864 2 1 0 -75.983661978 -0.001184486 0.005498424 0.002572362 3 2 0 -75.983754080 -0.000092102 0.001904071 0.001118847 4 3 0 -75.983761912 -0.000007833 0.000458618 0.000321808 5 4 0 -75.983763180 -0.000001268 0.000223373 0.000108101 6 5 0 -75.983763314 -0.000000134 0.000063464 0.000024351 7 6 0 -75.983763325 -0.000000011 0.000015376 0.000007948 8 7 0 -75.983763326 -0.000000001 0.000005586 0.000001993 9 8 0 -75.983763326 0.000000000 0.000001330 0.000000540 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9837633258 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 844.4 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 844.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9837633258 E(1)= 0.0 E(2)= -0.2610044623 E(MP2)= -76.2447677881 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 845.0 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 845.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 846.7 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 846.7 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0303491248 -0.0001022904 0.2002423981 2 1.0 -1.9412091780 -0.0002647505 -0.6914828439 3 1.0 1.4708806505 -0.0005670120 -0.3179650971 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 846.7 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 846.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107865 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 847.3 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 847.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.977934895 -75.977934895 0.014955523 0.011175750 2 1 0 -75.979171873 -0.001236978 0.004546686 0.003509005 3 2 0 -75.979283254 -0.000111381 0.002059018 0.001374376 4 3 0 -75.979299291 -0.000016037 0.000521854 0.000341445 5 4 0 -75.979301183 -0.000001893 0.000320464 0.000163593 6 5 0 -75.979301481 -0.000000297 0.000057787 0.000030384 7 6 0 -75.979301496 -0.000000015 0.000026137 0.000008783 8 7 0 -75.979301498 -0.000000002 0.000005828 0.000001463 9 8 0 -75.979301498 0.000000000 0.000001301 0.000000540 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9793014979 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 848.4 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 848.6 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9793014979 E(1)= 0.0 E(2)= -0.2621344886 E(MP2)= -76.2414359865 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 849.0 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 849.0 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 850.7 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 850.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0304854730 -0.0001314190 0.1868343857 2 1.0 -2.0223635676 -0.0002222107 -0.5861358462 3 1.0 1.5522434737 -0.0006091713 -0.2127808918 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 850.7 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 850.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100682 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 851.3 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 851.5 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.971926786 -75.971926786 0.012945723 0.011412440 2 1 0 -75.973260872 -0.001334086 0.004170250 0.004157075 3 2 0 -75.973406522 -0.000145650 0.002146878 0.001788185 4 3 0 -75.973432240 -0.000025718 0.000680361 0.000502831 5 4 0 -75.973436128 -0.000003888 0.000363076 0.000207276 6 5 0 -75.973436623 -0.000000495 0.000089413 0.000053042 7 6 0 -75.973436654 -0.000000031 0.000033585 0.000010635 8 7 0 -75.973436656 -0.000000002 0.000008038 0.000002229 9 8 0 -75.973436657 0.000000000 0.000001589 0.000000518 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9734366565 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 852.4 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 852.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9734366565 E(1)= 0.0 E(2)= -0.2637443015 E(MP2)= -76.2371809580 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 853.0 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 853.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 854.7 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 854.7 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0306218212 -0.0001605476 0.1734263734 2 1.0 -2.1035179571 -0.0001796709 -0.4807888485 3 1.0 1.6336062968 -0.0006513307 -0.1075966866 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 854.7 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 854.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2085921 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 855.2 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 855.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.963766264 -75.963766264 0.012205528 0.010535353 2 1 0 -75.965213042 -0.001446778 0.004615747 0.004552294 3 2 0 -75.965408482 -0.000195441 0.002828818 0.002063710 4 3 0 -75.965447130 -0.000038648 0.001233488 0.000705256 5 4 0 -75.965454953 -0.000007823 0.000439510 0.000219711 6 5 0 -75.965455591 -0.000000638 0.000133804 0.000068022 7 6 0 -75.965455646 -0.000000055 0.000035493 0.000012934 8 7 0 -75.965455648 -0.000000002 0.000008638 0.000002451 9 8 0 -75.965455649 0.000000000 0.000001344 0.000000520 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9654556485 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 856.4 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 856.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9654556485 E(1)= 0.0 E(2)= -0.2656351597 E(MP2)= -76.2310908082 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 857.0 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 857.0 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 858.7 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 858.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0205871610 0.0001599639 0.3209621327 2 1.0 -1.1440556859 -0.0005294260 -1.5865459777 3 1.0 0.8064392692 -0.0000677336 -1.3184452475 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 858.7 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 858.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116200 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 859.2 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 859.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.777301807 -75.777301807 0.478843867 0.137371929 2 1 0 -75.897400382 -0.120098574 0.312020070 0.098566977 3 2 0 -75.956394315 -0.058993933 0.052587460 0.027931259 4 3 0 -75.962595947 -0.006201632 0.024470619 0.011801450 5 4 0 -75.963678602 -0.001082655 0.009540824 0.003302199 6 5 0 -75.963828632 -0.000150030 0.010723924 0.001476547 7 6 0 -75.963854129 -0.000025497 0.005141937 0.001011800 8 7 0 -75.963861420 -0.000007291 0.002634413 0.000374408 9 8 0 -75.963862826 -0.000001406 0.000399262 0.000144620 10 9 0 -75.963862966 -0.000000139 0.000250406 0.000049269 11 10 0 -75.963862988 -0.000000022 0.000098415 0.000017342 12 11 0 -75.963862991 -0.000000003 0.000054604 0.000009083 13 12 0 -75.963862992 -0.000000001 0.000019333 0.000004768 14 13 0 -75.963862992 0.000000000 0.000004118 0.000001606 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9638629924 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 861.0 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 861.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9638629924 E(1)= 0.0 E(2)= -0.2764708248 E(MP2)= -76.2403338172 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 861.6 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 861.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 863.4 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 863.7 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0207235091 0.0001308354 0.3075541203 2 1.0 -1.2252100755 -0.0004868862 -1.4811989800 3 1.0 0.8878020923 -0.0001098929 -1.2132610423 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 863.4 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 863.7 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116401 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 864.0 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 864.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.981640100 -75.981640100 0.011862756 0.013078691 2 1 0 -75.984248879 -0.002608779 0.011112039 0.006166272 3 2 0 -75.984666515 -0.000417637 0.001660760 0.002751041 4 3 0 -75.984741214 -0.000074698 0.000976583 0.000675289 5 4 0 -75.984748074 -0.000006861 0.000566778 0.000202306 6 5 0 -75.984748620 -0.000000546 0.000065812 0.000039317 7 6 0 -75.984748637 -0.000000016 0.000020427 0.000008200 8 7 0 -75.984748638 -0.000000001 0.000006357 0.000003056 9 8 0 -75.984748638 0.000000000 0.000000972 0.000000686 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9847486377 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 865.1 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 865.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9847486377 E(1)= 0.0 E(2)= -0.2737964760 E(MP2)= -76.2585451137 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 865.7 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 865.9 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 867.5 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 867.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0208598573 0.0001017068 0.2941461080 2 1.0 -1.3063644651 -0.0004443464 -1.3758519823 3 1.0 0.9691649154 -0.0001520523 -1.1080768370 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 867.6 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 867.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116221 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 868.1 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 868.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.999372849 -75.999372849 0.012137785 0.013393475 2 1 0 -76.001484852 -0.002112003 0.008792831 0.005126066 3 2 0 -76.001736488 -0.000251636 0.001211892 0.002276486 4 3 0 -76.001784197 -0.000047709 0.000601225 0.000519635 5 4 0 -76.001787518 -0.000003321 0.000482588 0.000156841 6 5 0 -76.001787906 -0.000000388 0.000046401 0.000036335 7 6 0 -76.001787915 -0.000000009 0.000016627 0.000007076 8 7 0 -76.001787915 0.000000000 0.000004309 0.000001742 9 8 0 -76.001787915 0.000000000 0.000000851 0.000000440 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0017879152 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 869.2 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 869.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0017879152 E(1)= 0.0 E(2)= -0.2703608410 E(MP2)= -76.2721487562 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 869.8 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 870.1 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 871.6 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 871.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0209962055 0.0000725782 0.2807380956 2 1.0 -1.3875188546 -0.0004018066 -1.2705049846 3 1.0 1.0505277386 -0.0001942117 -1.0028926318 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 871.6 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 871.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115724 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 872.1 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 872.3 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.012270287 -76.012270287 0.012349838 0.013024136 2 1 0 -76.013997399 -0.001727112 0.007114733 0.004271262 3 2 0 -76.014151582 -0.000154183 0.001046322 0.001789794 4 3 0 -76.014181620 -0.000030038 0.000459708 0.000320932 5 4 0 -76.014183025 -0.000001406 0.000364516 0.000123074 6 5 0 -76.014183242 -0.000000216 0.000031365 0.000029540 7 6 0 -76.014183246 -0.000000005 0.000015279 0.000006322 8 7 0 -76.014183247 0.000000000 0.000003119 0.000001037 9 8 0 -76.014183247 0.000000000 0.000000647 0.000000262 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0141832466 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 873.2 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 873.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0141832466 E(1)= 0.0 E(2)= -0.2670006550 E(MP2)= -76.2811839016 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 873.8 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 873.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 875.5 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 875.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0211325536 0.0000434497 0.2673300833 2 1.0 -1.4686732442 -0.0003592667 -1.1651579869 3 1.0 1.1318905617 -0.0002363711 -0.8977084266 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 875.5 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 875.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115338 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 876.1 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 876.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020264350 -76.020264350 0.013164241 0.011507016 2 1 0 -76.021706894 -0.001442544 0.005982344 0.003279299 3 2 0 -76.021809658 -0.000102764 0.000973787 0.001273880 4 3 0 -76.021827909 -0.000018252 0.000406803 0.000294472 5 4 0 -76.021828579 -0.000000670 0.000256635 0.000105484 6 5 0 -76.021828682 -0.000000103 0.000028990 0.000018473 7 6 0 -76.021828685 -0.000000003 0.000013428 0.000004505 8 7 0 -76.021828686 0.000000000 0.000003068 0.000000854 9 8 0 -76.021828686 0.000000000 0.000000675 0.000000212 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0218286855 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 877.2 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 877.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0218286855 E(1)= 0.0 E(2)= -0.2641818830 E(MP2)= -76.2860105685 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 877.8 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 878.1 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 879.6 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 879.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0212689018 0.0000143211 0.2539220709 2 1.0 -1.5498276337 -0.0003167269 -1.0598109893 3 1.0 1.2132533848 -0.0002785304 -0.7925242213 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 879.6 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 879.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113470 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 880.1 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 880.3 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023817956 -76.023817956 0.014877197 0.010273122 2 1 0 -76.025061855 -0.001243900 0.005465598 0.003451599 3 2 0 -76.025142296 -0.000080440 0.000884933 0.000988134 4 3 0 -76.025151328 -0.000009032 0.000373315 0.000385878 5 4 0 -76.025152020 -0.000000692 0.000191930 0.000095044 6 5 0 -76.025152078 -0.000000058 0.000056278 0.000022318 7 6 0 -76.025152083 -0.000000005 0.000008902 0.000004522 8 7 0 -76.025152083 0.000000000 0.000004583 0.000000929 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0251520835 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 881.1 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 881.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0251520835 E(1)= 0.0 E(2)= -0.2621363263 E(MP2)= -76.2872884098 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 881.7 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 881.9 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 883.4 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 883.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0214052500 -0.0000148075 0.2405140585 2 1.0 -1.6309820233 -0.0002741871 -0.9544639916 3 1.0 1.2946162079 -0.0003206898 -0.6873400161 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 883.4 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 883.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111727 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 883.9 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 884.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023656725 -76.023656725 0.017043304 0.011253338 2 1 0 -76.024776479 -0.001119755 0.005826985 0.003378689 3 2 0 -76.024851339 -0.000074860 0.001067441 0.000553560 4 3 0 -76.024854128 -0.000002789 0.000358005 0.000408296 5 4 0 -76.024854795 -0.000000668 0.000149083 0.000065598 6 5 0 -76.024854831 -0.000000036 0.000042289 0.000016003 7 6 0 -76.024854835 -0.000000003 0.000009117 0.000004252 8 7 0 -76.024854835 0.000000000 0.000003880 0.000001279 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0248548348 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 884.9 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 885.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0248548348 E(1)= 0.0 E(2)= -0.2609474442 E(MP2)= -76.2858022791 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 885.5 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 885.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 887.3 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 887.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0215415981 -0.0000439360 0.2271060462 2 1.0 -1.7121364128 -0.0002316473 -0.8491169939 3 1.0 1.3759790311 -0.0003628492 -0.5821558108 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 887.3 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 887.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111266 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 887.8 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 888.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020494580 -76.020494580 0.018199505 0.011266034 2 1 0 -76.021554032 -0.001059453 0.005987644 0.003117013 3 2 0 -76.021631126 -0.000077094 0.001314037 0.000538314 4 3 0 -76.021633700 -0.000002573 0.000340713 0.000192589 5 4 0 -76.021634148 -0.000000449 0.000089909 0.000054498 6 5 0 -76.021634185 -0.000000037 0.000030970 0.000012903 7 6 0 -76.021634189 -0.000000004 0.000007677 0.000003443 8 7 0 -76.021634189 0.000000000 0.000003241 0.000001246 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0216341894 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 888.8 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 889.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0216341894 E(1)= 0.0 E(2)= -0.2605986489 E(MP2)= -76.2822328382 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 889.4 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 889.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 891.1 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 891.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0216779463 -0.0000730646 0.2136980338 2 1.0 -1.7932908024 -0.0001891075 -0.7437699962 3 1.0 1.4573418542 -0.0004050085 -0.4769716056 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 891.1 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 891.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109165 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 891.7 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 891.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.014826044 -76.014826044 0.016123825 0.010439767 2 1 0 -76.015880934 -0.001054890 0.005449407 0.002779683 3 2 0 -76.015966083 -0.000085150 0.001833227 0.001087250 4 3 0 -76.015973234 -0.000007151 0.000395577 0.000366546 5 4 0 -76.015974351 -0.000001116 0.000190313 0.000102137 6 5 0 -76.015974466 -0.000000116 0.000053301 0.000022252 7 6 0 -76.015974475 -0.000000008 0.000014238 0.000006575 8 7 0 -76.015974476 -0.000000001 0.000004577 0.000001589 9 8 0 -76.015974476 0.000000000 0.000001062 0.000000397 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0159744756 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 892.8 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 892.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0159744756 E(1)= 0.0 E(2)= -0.2610138516 E(MP2)= -76.2769883272 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 893.4 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 893.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 895.1 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 895.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0218142945 -0.0001021932 0.2002900215 2 1.0 -1.8744451920 -0.0001465677 -0.6384229985 3 1.0 1.5387046773 -0.0004471679 -0.3717874003 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 895.1 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 895.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102206 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 895.7 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 895.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.006847767 -76.006847767 0.014197831 0.009853869 2 1 0 -76.007950719 -0.001102952 0.004942528 0.003724455 3 2 0 -76.008054157 -0.000103438 0.001946660 0.001317295 4 3 0 -76.008068609 -0.000014452 0.000468106 0.000326114 5 4 0 -76.008070182 -0.000001573 0.000257100 0.000144926 6 5 0 -76.008070412 -0.000000230 0.000052349 0.000024161 7 6 0 -76.008070423 -0.000000011 0.000022391 0.000007764 8 7 0 -76.008070424 -0.000000001 0.000004466 0.000001349 9 8 0 -76.008070424 0.000000000 0.000001028 0.000000324 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0080704242 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 896.8 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 897.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0080704242 E(1)= 0.0 E(2)= -0.2620798119 E(MP2)= -76.2701502361 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 897.4 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 897.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 899.1 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 899.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0219506426 -0.0001313217 0.1868820091 2 1.0 -1.9555995815 -0.0001040279 -0.5330760008 3 1.0 1.6200675004 -0.0004893273 -0.2666031951 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 899.1 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 899.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2093670 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 899.6 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 899.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996533130 -75.996533130 0.012978871 0.011121474 2 1 0 -75.997728595 -0.001195465 0.004454621 0.004332041 3 2 0 -75.997864434 -0.000135839 0.002116270 0.001805494 4 3 0 -75.997887269 -0.000022835 0.000622778 0.000451589 5 4 0 -75.997890333 -0.000003064 0.000307840 0.000180521 6 5 0 -75.997890695 -0.000000362 0.000081105 0.000046313 7 6 0 -75.997890717 -0.000000022 0.000029247 0.000009856 8 7 0 -75.997890718 -0.000000001 0.000006055 0.000002040 9 8 0 -75.997890718 0.000000000 0.000001152 0.000000386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9978907183 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 900.7 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 900.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9978907183 E(1)= 0.0 E(2)= -0.2636412123 E(MP2)= -76.2615319306 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 901.3 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 901.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 903.1 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 903.0 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0220869908 -0.0001604503 0.1734739968 2 1.0 -2.0367539711 -0.0000614880 -0.4277290031 3 1.0 1.7014303236 -0.0005314867 -0.1614189899 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 903.1 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 903.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2091787 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 903.6 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 903.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.983792120 -75.983792120 0.012258583 0.010142696 2 1 0 -75.985100258 -0.001308138 0.004851069 0.004711660 3 2 0 -75.985283557 -0.000183299 0.002689458 0.002085367 4 3 0 -75.985317460 -0.000033903 0.001200928 0.000631574 5 4 0 -75.985323457 -0.000005997 0.000375456 0.000194107 6 5 0 -75.985323917 -0.000000461 0.000122849 0.000061138 7 6 0 -75.985323957 -0.000000040 0.000031929 0.000011353 8 7 0 -75.985323959 -0.000000002 0.000006419 0.000002197 9 8 0 -75.985323959 0.000000000 0.000001424 0.000000518 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9853239586 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 904.7 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 905.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9853239586 E(1)= 0.0 E(2)= -0.2655065833 E(MP2)= -76.2508305419 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 905.3 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 905.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 907.0 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 907.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0120523306 0.0001600612 0.3210097561 2 1.0 -1.0772916999 -0.0004112432 -1.5334861323 3 1.0 0.8742632960 0.0000521105 -1.3722675508 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 907.0 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 907.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115279 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 907.6 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 907.5 SECONDS, CPU UTILIZATION IS 100.01% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.798878054 -75.798878054 0.391674879 0.136978824 2 1 0 -75.913516473 -0.114638419 0.244201372 0.091813877 3 2 0 -75.965154526 -0.051638053 0.037276356 0.023846225 4 3 0 -75.970584947 -0.005430422 0.025193999 0.010391786 5 4 0 -75.971459742 -0.000874795 0.006278414 0.002896348 6 5 0 -75.971567383 -0.000107641 0.006716299 0.001154342 7 6 0 -75.971583230 -0.000015847 0.003716450 0.000649937 8 7 0 -75.971587142 -0.000003912 0.001729585 0.000383088 9 8 0 -75.971587951 -0.000000809 0.000307875 0.000142667 10 9 0 -75.971588035 -0.000000084 0.000136635 0.000050906 11 10 0 -75.971588049 -0.000000014 0.000060042 0.000015978 12 11 0 -75.971588051 -0.000000002 0.000024309 0.000008134 13 12 0 -75.971588051 0.000000000 0.000010274 0.000002639 14 13 0 -75.971588051 0.000000000 0.000002997 0.000001041 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9715880514 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 909.3 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 909.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9715880514 E(1)= 0.0 E(2)= -0.2764321722 E(MP2)= -76.2480202237 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 909.9 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 910.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 911.7 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 911.7 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0121886788 0.0001309326 0.3076017437 2 1.0 -1.1584460894 -0.0003687034 -1.4281391346 3 1.0 0.9556261191 0.0000099511 -1.2670833456 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 911.7 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 911.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115590 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 912.2 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 912.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.991687417 -75.991687417 0.011466614 0.015327838 2 1 0 -75.994288950 -0.002601533 0.011310051 0.006547468 3 2 0 -75.994730788 -0.000441838 0.001833335 0.003020210 4 3 0 -75.994805173 -0.000074385 0.001076294 0.000631129 5 4 0 -75.994811875 -0.000006702 0.000498342 0.000214814 6 5 0 -75.994812361 -0.000000486 0.000050052 0.000035537 7 6 0 -75.994812375 -0.000000014 0.000017398 0.000007489 8 7 0 -75.994812376 -0.000000001 0.000006146 0.000002740 9 8 0 -75.994812376 0.000000000 0.000000695 0.000000616 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9948123757 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 913.3 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 913.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9948123757 E(1)= 0.0 E(2)= -0.2739047994 E(MP2)= -76.2687171751 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 913.9 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 913.9 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 915.7 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 915.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0123250269 0.0001018041 0.2941937314 2 1.0 -1.2396004790 -0.0003261636 -1.3227921369 3 1.0 1.0369889422 -0.0000322083 -1.1618991403 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 915.7 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 915.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114906 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 916.2 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 916.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.012115695 -76.012115695 0.011222156 0.013429405 2 1 0 -76.014198812 -0.002083117 0.009015388 0.005272076 3 2 0 -76.014466275 -0.000267463 0.001129819 0.002269575 4 3 0 -76.014514506 -0.000048231 0.000665458 0.000502560 5 4 0 -76.014517904 -0.000003399 0.000455965 0.000158228 6 5 0 -76.014518265 -0.000000360 0.000038627 0.000031310 7 6 0 -76.014518272 -0.000000008 0.000015750 0.000005896 8 7 0 -76.014518273 0.000000000 0.000004651 0.000001662 9 8 0 -76.014518273 0.000000000 0.000000714 0.000000421 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0145182728 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 917.3 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 917.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0145182728 E(1)= 0.0 E(2)= -0.2705389035 E(MP2)= -76.2850571763 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 917.9 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 918.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 919.6 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 919.7 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0124613751 0.0000726755 0.2807857190 2 1.0 -1.3207548686 -0.0002836237 -1.2174451392 3 1.0 1.1183517654 -0.0000743676 -1.0567149351 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 919.6 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 919.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115373 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 920.2 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 920.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.027805933 -76.027805933 0.011141420 0.013134653 2 1 0 -76.029484624 -0.001678690 0.007361055 0.004406750 3 2 0 -76.029647308 -0.000162684 0.001006209 0.001946150 4 3 0 -76.029678038 -0.000030730 0.000446840 0.000326231 5 4 0 -76.029679561 -0.000001523 0.000380937 0.000117883 6 5 0 -76.029679778 -0.000000217 0.000031187 0.000028722 7 6 0 -76.029679782 -0.000000004 0.000014247 0.000005866 8 7 0 -76.029679782 0.000000000 0.000003515 0.000000974 9 8 0 -76.029679782 0.000000000 0.000000671 0.000000247 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0296797820 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 921.3 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 921.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0296797820 E(1)= 0.0 E(2)= -0.2671994060 E(MP2)= -76.2968791880 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 921.9 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 921.9 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 923.6 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 923.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0125977233 0.0000435469 0.2673777067 2 1.0 -1.4019092581 -0.0002410839 -1.1120981415 3 1.0 1.1997145885 -0.0001165270 -0.9515307298 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 923.6 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 923.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114160 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 924.2 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 924.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.038359926 -76.038359926 0.011524359 0.012326957 2 1 0 -76.039738572 -0.001378646 0.006227648 0.003383308 3 2 0 -76.039844425 -0.000105853 0.000947655 0.001440077 4 3 0 -76.039863241 -0.000018816 0.000420420 0.000287503 5 4 0 -76.039863969 -0.000000728 0.000305027 0.000106090 6 5 0 -76.039864081 -0.000000112 0.000022561 0.000016373 7 6 0 -76.039864084 -0.000000003 0.000014355 0.000004469 8 7 0 -76.039864084 0.000000000 0.000003420 0.000000663 9 8 0 -76.039864084 0.000000000 0.000000701 0.000000169 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0398640838 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 925.3 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 925.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0398640838 E(1)= 0.0 E(2)= -0.2643721060 E(MP2)= -76.3042361898 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 925.9 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 926.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 927.6 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 927.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0127340715 0.0000144184 0.2539696943 2 1.0 -1.4830636477 -0.0001985441 -1.0067511439 3 1.0 1.2810774116 -0.0001586864 -0.8463465246 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 927.6 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 927.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111854 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 928.2 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 928.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043871527 -76.043871527 0.012956033 0.012487510 2 1 0 -76.045040615 -0.001169089 0.005646333 0.002993601 3 2 0 -76.045120590 -0.000079974 0.000840469 0.001151253 4 3 0 -76.045129912 -0.000009322 0.000359922 0.000378695 5 4 0 -76.045130586 -0.000000674 0.000232260 0.000094637 6 5 0 -76.045130649 -0.000000063 0.000052498 0.000021083 7 6 0 -76.045130654 -0.000000005 0.000010891 0.000005856 8 7 0 -76.045130654 0.000000000 0.000005133 0.000001089 9 8 0 -76.045130654 0.000000000 0.000000873 0.000000226 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0451306540 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 929.3 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 929.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0451306540 E(1)= 0.0 E(2)= -0.2622996030 E(MP2)= -76.3074302571 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 929.9 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 929.9 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 931.5 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 931.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0128704196 -0.0000147102 0.2405616819 2 1.0 -1.5642180372 -0.0001560043 -0.9014041462 3 1.0 1.3624402347 -0.0002008458 -0.7411623194 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 931.5 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 931.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108949 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 932.0 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 932.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.044746218 -76.044746218 0.015113722 0.011723045 2 1 0 -76.045784298 -0.001038080 0.005928186 0.003331629 3 2 0 -76.045856885 -0.000072588 0.001042892 0.000527728 4 3 0 -76.045859629 -0.000002744 0.000347405 0.000414313 5 4 0 -76.045860292 -0.000000663 0.000165995 0.000068366 6 5 0 -76.045860330 -0.000000038 0.000037587 0.000017496 7 6 0 -76.045860333 -0.000000003 0.000009804 0.000005416 8 7 0 -76.045860333 0.000000000 0.000004294 0.000001070 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0458603332 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 933.0 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 933.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0458603332 E(1)= 0.0 E(2)= -0.2610719118 E(MP2)= -76.3069322450 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 933.6 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 933.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 935.4 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 935.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0130067678 -0.0000438388 0.2271536696 2 1.0 -1.6453724268 -0.0001134645 -0.7960571485 3 1.0 1.4438030579 -0.0002430051 -0.6359781141 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 935.4 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 935.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106584 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 935.9 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 936.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041520931 -76.041520931 0.016654380 0.011630487 2 1 0 -76.042495028 -0.000974097 0.006048317 0.003189563 3 2 0 -76.042568840 -0.000073812 0.001249760 0.000513898 4 3 0 -76.042571202 -0.000002363 0.000381964 0.000221566 5 4 0 -76.042571615 -0.000000413 0.000069881 0.000060961 6 5 0 -76.042571648 -0.000000033 0.000025424 0.000013675 7 6 0 -76.042571651 -0.000000003 0.000006241 0.000003404 8 7 0 -76.042571651 0.000000000 0.000002557 0.000001031 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0425716514 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 936.9 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 937.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0425716514 E(1)= 0.0 E(2)= -0.2606772531 E(MP2)= -76.3032489045 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 937.5 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 937.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 939.2 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 939.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0131431160 -0.0000729673 0.2137456572 2 1.0 -1.7265268163 -0.0000709247 -0.6907101508 3 1.0 1.5251658810 -0.0002851645 -0.5307939089 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 939.2 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 939.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2073519 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 939.8 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 939.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.034711854 -76.034711854 0.015271135 0.011206849 2 1 0 -76.035679017 -0.000967163 0.006126201 0.003016677 3 2 0 -76.035760199 -0.000081182 0.001796688 0.001086133 4 3 0 -76.035766892 -0.000006692 0.000379509 0.000410660 5 4 0 -76.035767900 -0.000001008 0.000164999 0.000095690 6 5 0 -76.035767997 -0.000000097 0.000044363 0.000021008 7 6 0 -76.035768003 -0.000000007 0.000012073 0.000005265 8 7 0 -76.035768004 -0.000000001 0.000003782 0.000001256 9 8 0 -76.035768004 0.000000000 0.000000860 0.000000288 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0357680038 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 940.9 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 941.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0357680038 E(1)= 0.0 E(2)= -0.2610441670 E(MP2)= -76.2968121708 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 941.5 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 941.4 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 943.2 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 943.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0132794641 -0.0001020959 0.2003376449 2 1.0 -1.8076812059 -0.0000283849 -0.5853631531 3 1.0 1.6065287041 -0.0003273239 -0.4256097036 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 943.2 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 943.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2099490 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 943.7 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 943.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024724566 -76.024724566 0.014046938 0.009099880 2 1 0 -76.025736897 -0.001012331 0.005291412 0.003974775 3 2 0 -76.025835626 -0.000098729 0.001878335 0.001312472 4 3 0 -76.025849050 -0.000013424 0.000390360 0.000361145 5 4 0 -76.025850389 -0.000001339 0.000219912 0.000130457 6 5 0 -76.025850568 -0.000000179 0.000047091 0.000020452 7 6 0 -76.025850577 -0.000000008 0.000018420 0.000007788 8 7 0 -76.025850577 -0.000000001 0.000003316 0.000001369 9 8 0 -76.025850577 0.000000000 0.000000749 0.000000291 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0258505773 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 944.8 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 945.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0258505773 E(1)= 0.0 E(2)= -0.2620651269 E(MP2)= -76.2879157042 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 945.4 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 945.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 947.1 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 947.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0134158123 -0.0001312245 0.1869296325 2 1.0 -1.8888355955 0.0000141549 -0.4800161554 3 1.0 1.6878915272 -0.0003694832 -0.3204254984 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 947.1 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 947.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2096373 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 947.7 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 947.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.011855749 -76.011855749 0.012963564 0.011236225 2 1 0 -76.012958193 -0.001102443 0.004723975 0.004499543 3 2 0 -76.013088117 -0.000129924 0.002177822 0.001832897 4 3 0 -76.013109062 -0.000020945 0.000612077 0.000413491 5 4 0 -76.013111571 -0.000002509 0.000256710 0.000161719 6 5 0 -76.013111844 -0.000000273 0.000073004 0.000041344 7 6 0 -76.013111860 -0.000000016 0.000024504 0.000009193 8 7 0 -76.013111861 -0.000000001 0.000004301 0.000001956 9 8 0 -76.013111861 0.000000000 0.000000841 0.000000376 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0131118612 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 948.8 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 948.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0131118612 E(1)= 0.0 E(2)= -0.2635913484 E(MP2)= -76.2767032096 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 949.4 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 949.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 951.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 951.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0135521605 -0.0001603530 0.1735216202 2 1.0 -1.9699899850 0.0000566948 -0.3746691577 3 1.0 1.7692543504 -0.0004116426 -0.2152412932 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 951.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 951.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2089144 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 951.7 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 951.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996359300 -75.996359300 0.012280585 0.010286021 2 1 0 -75.997575293 -0.001215994 0.005119375 0.004847675 3 2 0 -75.997751259 -0.000175965 0.002701753 0.002111102 4 3 0 -75.997782052 -0.000030793 0.001191393 0.000578512 5 4 0 -75.997786891 -0.000004839 0.000318090 0.000175109 6 5 0 -75.997787234 -0.000000343 0.000111028 0.000055628 7 6 0 -75.997787264 -0.000000030 0.000026822 0.000010076 8 7 0 -75.997787265 -0.000000001 0.000004809 0.000002081 9 8 0 -75.997787265 0.000000000 0.000001359 0.000000507 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9977872653 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 952.8 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 953.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9977872653 E(1)= 0.0 E(2)= -0.2654359867 E(MP2)= -76.2632232520 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 953.4 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 953.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 955.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 955.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0035175003 0.0001601585 0.3210573795 2 1.0 -1.0105277138 -0.0002930604 -1.4804262869 3 1.0 0.9420873228 0.0001719545 -1.4260898541 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 955.1 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 955.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107048 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 955.6 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 955.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.811152574 -75.811152574 0.339869212 0.141600332 2 1 0 -75.922494303 -0.111341729 0.203950103 0.097344874 3 2 0 -75.969504603 -0.047010300 0.032805357 0.021632057 4 3 0 -75.974469493 -0.004964890 0.023173984 0.009256923 5 4 0 -75.975208918 -0.000739425 0.004844864 0.002897286 6 5 0 -75.975286184 -0.000077266 0.004614833 0.001002602 7 6 0 -75.975298148 -0.000011964 0.002661311 0.000467750 8 7 0 -75.975300309 -0.000002160 0.001046205 0.000283511 9 8 0 -75.975300813 -0.000000505 0.000192797 0.000126362 10 9 0 -75.975300861 -0.000000048 0.000105871 0.000048043 11 10 0 -75.975300869 -0.000000008 0.000059357 0.000012180 12 11 0 -75.975300870 -0.000000001 0.000017757 0.000006171 13 12 0 -75.975300871 0.000000000 0.000006625 0.000002163 14 13 0 -75.975300871 0.000000000 0.000002778 0.000001168 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9753008707 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.73 TOTAL CPU TIME = 957.3 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 957.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9753008707 E(1)= 0.0 E(2)= -0.2764290680 E(MP2)= -76.2517299387 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 958.0 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 958.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 959.7 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 959.7 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0036538484 0.0001310299 0.3076493671 2 1.0 -1.0916821034 -0.0002505206 -1.3750792892 3 1.0 1.0234501459 0.0001297951 -1.3209056489 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 959.7 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 959.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2073451 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 960.2 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 960.3 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996490878 -75.996490878 0.011899136 0.018821042 2 1 0 -75.999089952 -0.002599074 0.011362501 0.007410115 3 2 0 -75.999545472 -0.000455519 0.002105020 0.003596321 4 3 0 -75.999619563 -0.000074092 0.001128467 0.000643096 5 4 0 -75.999626170 -0.000006606 0.000457398 0.000222563 6 5 0 -75.999626623 -0.000000453 0.000045871 0.000043065 7 6 0 -75.999626636 -0.000000013 0.000018014 0.000007267 8 7 0 -75.999626636 -0.000000001 0.000005925 0.000002555 9 8 0 -75.999626636 0.000000000 0.000000654 0.000000590 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9996266365 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 961.3 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 961.3 SECONDS, CPU UTILIZATION IS 100.01% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9996266365 E(1)= 0.0 E(2)= -0.2739792245 E(MP2)= -76.2736058610 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 961.9 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 961.9 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 963.6 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 963.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0037901966 0.0001019013 0.2942413548 2 1.0 -1.1728364929 -0.0002079808 -1.2697322915 3 1.0 1.1048129690 0.0000876358 -1.2157214436 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 963.6 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 963.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109996 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 964.2 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 964.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.018185899 -76.018185899 0.010752461 0.016554266 2 1 0 -76.020255800 -0.002069902 0.009094973 0.006062814 3 2 0 -76.020532515 -0.000276714 0.001111540 0.002664972 4 3 0 -76.020580953 -0.000048438 0.000728583 0.000491220 5 4 0 -76.020584378 -0.000003425 0.000434587 0.000169216 6 5 0 -76.020584722 -0.000000344 0.000039038 0.000034562 7 6 0 -76.020584729 -0.000000007 0.000015317 0.000006119 8 7 0 -76.020584729 0.000000000 0.000004751 0.000001613 9 8 0 -76.020584729 0.000000000 0.000000693 0.000000413 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0205847295 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 965.3 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 965.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0205847295 E(1)= 0.0 E(2)= -0.2706497648 E(MP2)= -76.2912344943 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 965.9 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 966.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 967.5 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 967.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0039265448 0.0000727728 0.2808333424 2 1.0 -1.2539908825 -0.0001654409 -1.1643852938 3 1.0 1.1861757921 0.0000454764 -1.1105372384 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 967.5 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 967.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111522 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 968.0 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 968.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.035184268 -76.035184268 0.010506855 0.016422496 2 1 0 -76.036839737 -0.001655469 0.007460624 0.004675061 3 2 0 -76.037007618 -0.000167881 0.000987061 0.002186935 4 3 0 -76.037038730 -0.000031112 0.000502963 0.000347644 5 4 0 -76.037040308 -0.000001579 0.000381240 0.000117979 6 5 0 -76.037040523 -0.000000215 0.000031871 0.000028632 7 6 0 -76.037040527 -0.000000004 0.000014522 0.000005536 8 7 0 -76.037040527 0.000000000 0.000003711 0.000000942 9 8 0 -76.037040527 0.000000000 0.000000617 0.000000246 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0370405268 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 969.2 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 969.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0370405268 E(1)= 0.0 E(2)= -0.2673206801 E(MP2)= -76.3043612069 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 969.8 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 969.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 971.5 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 971.5 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0040628929 0.0000436442 0.2674253301 2 1.0 -1.3351452721 -0.0001229011 -1.0590382961 3 1.0 1.2675386153 0.0000033170 -1.0053530331 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 971.5 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 971.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110879 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 972.0 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 972.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.046933842 -76.046933842 0.010629092 0.015883848 2 1 0 -76.048281027 -0.001347184 0.006335405 0.003736270 3 2 0 -76.048389054 -0.000108027 0.000940215 0.001648879 4 3 0 -76.048408260 -0.000019206 0.000426164 0.000282989 5 4 0 -76.048409017 -0.000000758 0.000323282 0.000106405 6 5 0 -76.048409133 -0.000000115 0.000025476 0.000020220 7 6 0 -76.048409135 -0.000000002 0.000014848 0.000005152 8 7 0 -76.048409135 0.000000000 0.000003424 0.000000575 9 8 0 -76.048409135 0.000000000 0.000000717 0.000000152 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0484091353 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 973.1 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 973.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0484091353 E(1)= 0.0 E(2)= -0.2644884206 E(MP2)= -76.3128975559 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 973.7 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 973.8 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 975.4 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 975.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0041992411 0.0000145156 0.2540173177 2 1.0 -1.4162996616 -0.0000803613 -0.9536912985 3 1.0 1.3489014384 -0.0000388423 -0.9001688279 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 975.4 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 975.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104295 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 975.9 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 976.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053359226 -76.053359226 0.011857356 0.013942423 2 1 0 -76.054490776 -0.001131550 0.005769324 0.002678499 3 2 0 -76.054570953 -0.000080178 0.000761271 0.001146465 4 3 0 -76.054580553 -0.000009599 0.000352175 0.000374111 5 4 0 -76.054581217 -0.000000664 0.000252109 0.000094337 6 5 0 -76.054581282 -0.000000065 0.000046400 0.000020582 7 6 0 -76.054581286 -0.000000004 0.000011812 0.000005836 8 7 0 -76.054581286 0.000000000 0.000005704 0.000001068 9 8 0 -76.054581286 0.000000000 0.000000962 0.000000197 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0545812862 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 977.0 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 977.3 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0545812862 E(1)= 0.0 E(2)= -0.2624013855 E(MP2)= -76.3169826717 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 977.6 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 977.6 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 979.2 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 979.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0043355893 -0.0000146129 0.2406093053 2 1.0 -1.4974540512 -0.0000378215 -0.8483443008 3 1.0 1.4302642615 -0.0000810017 -0.7949846226 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 979.2 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 979.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2095653 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 979.8 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 979.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054720375 -76.054720375 0.013991300 0.011946729 2 1 0 -76.055717021 -0.000996646 0.006047263 0.003187890 3 2 0 -76.055788757 -0.000071736 0.001063531 0.000524143 4 3 0 -76.055791533 -0.000002776 0.000335938 0.000421805 5 4 0 -76.055792202 -0.000000668 0.000173624 0.000070061 6 5 0 -76.055792240 -0.000000038 0.000033423 0.000019845 7 6 0 -76.055792243 -0.000000003 0.000010423 0.000005969 8 7 0 -76.055792243 0.000000000 0.000004665 0.000001009 9 8 0 -76.055792243 0.000000000 0.000000809 0.000000226 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0557922428 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 980.9 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 981.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0557922428 E(1)= 0.0 E(2)= -0.2611530707 E(MP2)= -76.3169453135 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 981.5 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 981.4 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 983.1 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 983.0 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0044719374 -0.0000437415 0.2272012930 2 1.0 -1.5786084407 0.0000047183 -0.7429973031 3 1.0 1.5116270847 -0.0001231611 -0.6898004174 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 983.1 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 983.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2099267 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 983.6 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 983.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051473540 -76.051473540 0.015730993 0.011808617 2 1 0 -76.052403938 -0.000930398 0.006446944 0.003426001 3 2 0 -76.052476395 -0.000072457 0.001265015 0.000503301 4 3 0 -76.052478666 -0.000002271 0.000405952 0.000233108 5 4 0 -76.052479056 -0.000000390 0.000072868 0.000060442 6 5 0 -76.052479086 -0.000000030 0.000026846 0.000013878 7 6 0 -76.052479089 -0.000000003 0.000005794 0.000003773 8 7 0 -76.052479089 0.000000000 0.000002453 0.000000942 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0524790892 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 984.6 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 984.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0524790892 E(1)= 0.0 E(2)= -0.2607344269 E(MP2)= -76.3132135161 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 985.2 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 985.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 986.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 986.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0046082856 -0.0000728701 0.2137932806 2 1.0 -1.6597628303 0.0000472581 -0.6376503054 3 1.0 1.5929899078 -0.0001653205 -0.5846162122 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 986.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 986.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2097691 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 987.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 987.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.044143023 -76.044143023 0.014720680 0.011691214 2 1 0 -76.045065046 -0.000922023 0.006574497 0.003471857 3 2 0 -76.045144519 -0.000079473 0.001785358 0.001117326 4 3 0 -76.045150992 -0.000006473 0.000387912 0.000436324 5 4 0 -76.045151946 -0.000000953 0.000155477 0.000093235 6 5 0 -76.045152031 -0.000000085 0.000039245 0.000021119 7 6 0 -76.045152036 -0.000000006 0.000009604 0.000005992 8 7 0 -76.045152037 0.000000000 0.000003436 0.000001442 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0451520367 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 988.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 988.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0451520367 E(1)= 0.0 E(2)= -0.2610762297 E(MP2)= -76.3062282665 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 988.9 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 989.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 990.5 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 990.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0047446338 -0.0001019986 0.2003852683 2 1.0 -1.7409172198 0.0000897979 -0.5323033077 3 1.0 1.6743527309 -0.0002074798 -0.4794320069 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 990.5 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 990.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2097694 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 991.1 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 991.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.033226466 -76.033226466 0.013931968 0.009301935 2 1 0 -76.034192292 -0.000965826 0.005507910 0.004218169 3 2 0 -76.034288885 -0.000096592 0.001862754 0.001400414 4 3 0 -76.034301805 -0.000012920 0.000306460 0.000382672 5 4 0 -76.034303021 -0.000001216 0.000205282 0.000132588 6 5 0 -76.034303172 -0.000000152 0.000040884 0.000019983 7 6 0 -76.034303179 -0.000000007 0.000014651 0.000007958 8 7 0 -76.034303180 -0.000000001 0.000002534 0.000001446 9 8 0 -76.034303180 0.000000000 0.000000581 0.000000269 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0343031801 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 992.2 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 992.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0343031801 E(1)= 0.0 E(2)= -0.2620736138 E(MP2)= -76.2963767939 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 992.8 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 993.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 994.4 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 994.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0048809819 -0.0001311272 0.1869772559 2 1.0 -1.8220716094 0.0001323378 -0.4269563100 3 1.0 1.7557155540 -0.0002496392 -0.3742478017 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 994.4 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 994.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094103 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 994.9 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 994.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.019165485 -76.019165485 0.012933558 0.011318998 2 1 0 -76.020220586 -0.001055101 0.004887702 0.004614919 3 2 0 -76.020347739 -0.000127152 0.002228905 0.001851441 4 3 0 -76.020367740 -0.000020001 0.000622496 0.000393010 5 4 0 -76.020369969 -0.000002229 0.000233490 0.000173114 6 5 0 -76.020370196 -0.000000227 0.000063981 0.000038544 7 6 0 -76.020370209 -0.000000013 0.000019854 0.000008880 8 7 0 -76.020370210 -0.000000001 0.000002998 0.000001952 9 8 0 -76.020370210 0.000000000 0.000000615 0.000000327 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0203702100 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 996.0 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 996.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0203702100 E(1)= 0.0 E(2)= -0.2635809590 E(MP2)= -76.2839511690 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 996.6 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 996.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 998.3 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 998.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0050173301 -0.0001602557 0.1735692436 2 1.0 -1.9032259990 0.0001748776 -0.3216093123 3 1.0 1.8370783772 -0.0002917986 -0.2690635964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 998.3 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 998.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2087801 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 998.9 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 999.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.002371091 -76.002371091 0.012274604 0.010845240 2 1 0 -76.003540603 -0.001169511 0.005282825 0.004929777 3 2 0 -76.003713106 -0.000172503 0.002724838 0.002127586 4 3 0 -76.003742336 -0.000029230 0.001188161 0.000550428 5 4 0 -76.003746612 -0.000004276 0.000269869 0.000165533 6 5 0 -76.003746897 -0.000000284 0.000097778 0.000052344 7 6 0 -76.003746921 -0.000000024 0.000021494 0.000009473 8 7 0 -76.003746922 -0.000000001 0.000003703 0.000002049 9 8 0 -76.003746922 0.000000000 0.000000671 0.000000364 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0037469217 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1000.0 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1000.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0037469217 E(1)= 0.0 E(2)= -0.2654136008 E(MP2)= -76.2691605224 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1000.6 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1000.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 1002.3 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1002.6 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0050173301 0.0001602557 0.3211050029 2 1.0 -0.9437637278 -0.0001748776 -1.4273664415 3 1.0 1.0099113496 0.0002917986 -1.4799121574 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1002.3 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1002.6 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114567 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1002.8 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1002.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.814669953 -75.814669953 0.321306846 0.144275937 2 1 0 -75.924678934 -0.110008980 0.190107369 0.099427008 3 2 0 -75.969783583 -0.045104650 0.031137663 0.021357756 4 3 0 -75.974536142 -0.004752558 0.017931941 0.008711241 5 4 0 -75.975211652 -0.000675511 0.004096437 0.002747316 6 5 0 -75.975264656 -0.000053004 0.004234183 0.000867384 7 6 0 -75.975273090 -0.000008433 0.002042506 0.000338259 8 7 0 -75.975274513 -0.000001423 0.000811295 0.000245270 9 8 0 -75.975274858 -0.000000346 0.000137464 0.000106564 10 9 0 -75.975274890 -0.000000032 0.000066981 0.000041228 11 10 0 -75.975274896 -0.000000005 0.000040767 0.000008557 12 11 0 -75.975274896 -0.000000001 0.000010196 0.000004388 13 12 0 -75.975274896 0.000000000 0.000006348 0.000001574 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9752748962 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.63 TOTAL CPU TIME = 1004.4 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1004.5 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9752748962 E(1)= 0.0 E(2)= -0.2764548239 E(MP2)= -76.2517297202 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1005.0 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1005.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1006.8 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1007.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0048809819 0.0001311272 0.3076969905 2 1.0 -1.0249181173 -0.0001323378 -1.3220194438 3 1.0 1.0912741727 0.0002496392 -1.3747279521 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1006.8 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1007.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114602 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1007.3 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1007.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996464392 -75.996464392 0.011896543 0.018818853 2 1 0 -75.999061133 -0.002596741 0.011356119 0.007416922 3 2 0 -75.999516621 -0.000455488 0.002110390 0.003600777 4 3 0 -75.999590747 -0.000074126 0.001129335 0.000643674 5 4 0 -75.999597364 -0.000006616 0.000456614 0.000222768 6 5 0 -75.999597817 -0.000000454 0.000045969 0.000043144 7 6 0 -75.999597830 -0.000000013 0.000018033 0.000007276 8 7 0 -75.999597831 -0.000000001 0.000005921 0.000002560 9 8 0 -75.999597831 0.000000000 0.000000655 0.000000591 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9995978307 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1008.4 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1008.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9995978307 E(1)= 0.0 E(2)= -0.2740062261 E(MP2)= -76.2736040567 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1009.1 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1009.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1010.8 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1010.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0047446338 0.0001019986 0.2942889782 2 1.0 -1.1060725069 -0.0000897979 -1.2166724461 3 1.0 1.1726369958 0.0002074798 -1.2695437469 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1010.8 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1010.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114203 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1011.3 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1011.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.018159798 -76.018159798 0.010731130 0.016588256 2 1 0 -76.020227643 -0.002067846 0.009089316 0.006070098 3 2 0 -76.020504315 -0.000276671 0.001112620 0.002668435 4 3 0 -76.020552773 -0.000048458 0.000729528 0.000491523 5 4 0 -76.020556204 -0.000003432 0.000434110 0.000169465 6 5 0 -76.020556549 -0.000000344 0.000039102 0.000034641 7 6 0 -76.020556556 -0.000000007 0.000015318 0.000006131 8 7 0 -76.020556556 0.000000000 0.000004749 0.000001618 9 8 0 -76.020556556 0.000000000 0.000000694 0.000000414 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0205565564 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1012.4 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1012.5 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0205565564 E(1)= 0.0 E(2)= -0.2706771140 E(MP2)= -76.2912336704 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1013.0 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1013.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1014.6 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1014.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0046082856 0.0000728701 0.2808809658 2 1.0 -1.1872268964 -0.0000472581 -1.1113254484 3 1.0 1.2539998189 0.0001653205 -1.1643595417 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1014.7 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1014.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111970 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1015.2 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1015.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.035160169 -76.035160169 0.010482302 0.016402705 2 1 0 -76.036813854 -0.001653685 0.007455470 0.004680246 3 2 0 -76.036981686 -0.000167833 0.000985486 0.002188978 4 3 0 -76.037012810 -0.000031124 0.000503721 0.000348198 5 4 0 -76.037014392 -0.000001582 0.000381070 0.000118006 6 5 0 -76.037014607 -0.000000215 0.000031913 0.000028673 7 6 0 -76.037014611 -0.000000004 0.000014529 0.000005540 8 7 0 -76.037014611 0.000000000 0.000003713 0.000000945 9 8 0 -76.037014611 0.000000000 0.000000618 0.000000246 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0370146110 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1016.3 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1016.3 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0370146110 E(1)= 0.0 E(2)= -0.2673479594 E(MP2)= -76.3043625704 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1016.9 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1017.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1018.6 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1018.9 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0044719374 0.0000437415 0.2674729535 2 1.0 -1.2683812860 -0.0000047183 -1.0059784507 3 1.0 1.3353626421 0.0001231611 -1.0591753364 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1018.6 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1018.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109094 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1019.2 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1019.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.046911785 -76.046911785 0.010603342 0.015871617 2 1 0 -76.048257432 -0.001345647 0.006330639 0.003735454 3 2 0 -76.048365408 -0.000107975 0.000939229 0.001648904 4 3 0 -76.048384621 -0.000019214 0.000426038 0.000282949 5 4 0 -76.048385380 -0.000000759 0.000323294 0.000106462 6 5 0 -76.048385496 -0.000000116 0.000025525 0.000020238 7 6 0 -76.048385498 -0.000000002 0.000014859 0.000005155 8 7 0 -76.048385499 0.000000000 0.000003410 0.000000576 9 8 0 -76.048385499 0.000000000 0.000000719 0.000000152 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0483854985 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1020.3 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1020.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0483854985 E(1)= 0.0 E(2)= -0.2645154019 E(MP2)= -76.3129009004 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1020.9 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1021.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1022.5 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1022.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0043355893 0.0000146129 0.2540649411 2 1.0 -1.3495356756 0.0000378215 -0.9006314531 3 1.0 1.4167254652 0.0000810017 -0.9539911312 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1022.5 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1022.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100031 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1023.0 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1023.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053337831 -76.053337831 0.011831981 0.013923822 2 1 0 -76.054468046 -0.001130215 0.005768322 0.002677586 3 2 0 -76.054548172 -0.000080125 0.000760670 0.001146527 4 3 0 -76.054557775 -0.000009604 0.000351830 0.000374176 5 4 0 -76.054558440 -0.000000664 0.000252065 0.000094417 6 5 0 -76.054558505 -0.000000065 0.000046258 0.000020599 7 6 0 -76.054558509 -0.000000004 0.000011822 0.000005839 8 7 0 -76.054558510 0.000000000 0.000005704 0.000001067 9 8 0 -76.054558510 0.000000000 0.000000962 0.000000197 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0545585096 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1024.1 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1024.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0545585096 E(1)= 0.0 E(2)= -0.2624278747 E(MP2)= -76.3169863843 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1024.7 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1025.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1026.3 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1026.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0041992411 -0.0000145156 0.2406569287 2 1.0 -1.4306900651 0.0000803613 -0.7952844554 3 1.0 1.4980882883 0.0000388423 -0.8488069259 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1026.3 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1026.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100229 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1026.9 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1026.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054697087 -76.054697087 0.013968399 0.011940753 2 1 0 -76.055692543 -0.000995456 0.006045880 0.003184834 3 2 0 -76.055764228 -0.000071684 0.001063648 0.000523868 4 3 0 -76.055767005 -0.000002778 0.000335421 0.000422045 5 4 0 -76.055767674 -0.000000669 0.000173462 0.000070152 6 5 0 -76.055767712 -0.000000038 0.000033334 0.000019880 7 6 0 -76.055767715 -0.000000003 0.000010432 0.000005977 8 7 0 -76.055767716 0.000000000 0.000004663 0.000001008 9 8 0 -76.055767716 0.000000000 0.000000811 0.000000226 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0557677155 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1028.0 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1028.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0557677155 E(1)= 0.0 E(2)= -0.2611788600 E(MP2)= -76.3169465755 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1028.6 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1028.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1030.2 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1030.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0040628929 -0.0000436442 0.2272489164 2 1.0 -1.5118444547 0.0001229011 -0.6899374577 3 1.0 1.5794511114 -0.0000033170 -0.7436227207 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1030.2 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1030.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102800 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1030.7 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1030.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051444993 -76.051444993 0.015711876 0.011805438 2 1 0 -76.052374282 -0.000929289 0.006438093 0.003424731 3 2 0 -76.052446684 -0.000072402 0.001263659 0.000503542 4 3 0 -76.052448956 -0.000002272 0.000405677 0.000233256 5 4 0 -76.052449346 -0.000000390 0.000073048 0.000060481 6 5 0 -76.052449377 -0.000000030 0.000026911 0.000013895 7 6 0 -76.052449379 -0.000000003 0.000005798 0.000003773 8 7 0 -76.052449380 0.000000000 0.000002446 0.000000943 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0524493796 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1031.7 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1032.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0524493796 E(1)= 0.0 E(2)= -0.2607593214 E(MP2)= -76.3132087010 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1032.3 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1032.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1033.9 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1033.9 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0039265448 -0.0000727728 0.2138409040 2 1.0 -1.5929988442 0.0001654409 -0.5845904600 3 1.0 1.6608139346 -0.0000454764 -0.6384385155 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1033.9 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1033.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098896 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1034.4 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1034.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.044105482 -76.044105482 0.014704115 0.011688319 2 1 0 -76.045026415 -0.000920932 0.006565834 0.003468563 3 2 0 -76.045105824 -0.000079409 0.001784287 0.001117627 4 3 0 -76.045112298 -0.000006474 0.000387946 0.000436450 5 4 0 -76.045113252 -0.000000954 0.000155323 0.000093343 6 5 0 -76.045113337 -0.000000085 0.000039199 0.000021125 7 6 0 -76.045113343 -0.000000006 0.000009618 0.000005997 8 7 0 -76.045113343 0.000000000 0.000003432 0.000001440 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0451133431 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1035.5 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1035.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0451133431 E(1)= 0.0 E(2)= -0.2611000844 E(MP2)= -76.3062134275 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1036.1 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1036.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1037.7 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1037.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0037901966 -0.0001019013 0.2004328917 2 1.0 -1.6741532338 0.0002079808 -0.4792434623 3 1.0 1.7421767577 -0.0000876358 -0.5332543102 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1037.7 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1037.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2092602 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1038.2 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1038.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.033176309 -76.033176309 0.013926856 0.009294296 2 1 0 -76.034140997 -0.000964688 0.005503595 0.004215746 3 2 0 -76.034237512 -0.000096515 0.001859855 0.001400490 4 3 0 -76.034250432 -0.000012920 0.000306383 0.000382659 5 4 0 -76.034251650 -0.000001217 0.000205178 0.000132684 6 5 0 -76.034251801 -0.000000152 0.000040852 0.000019970 7 6 0 -76.034251808 -0.000000007 0.000014672 0.000007962 8 7 0 -76.034251809 -0.000000001 0.000002536 0.000001446 9 8 0 -76.034251809 0.000000000 0.000000577 0.000000269 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0342518089 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1039.3 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1039.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0342518089 E(1)= 0.0 E(2)= -0.2620963231 E(MP2)= -76.2963481320 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1039.9 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1040.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1041.5 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1041.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0036538484 -0.0001310299 0.1870248793 2 1.0 -1.7553076233 0.0002505206 -0.3738964646 3 1.0 1.8235395808 -0.0001297951 -0.4280701050 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1041.5 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1041.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2053043 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1042.0 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1042.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.019099659 -76.019099659 0.012929441 0.011318011 2 1 0 -76.020153516 -0.001053857 0.004884984 0.004612438 3 2 0 -76.020280572 -0.000127056 0.002225401 0.001851724 4 3 0 -76.020300572 -0.000020000 0.000622587 0.000393346 5 4 0 -76.020302803 -0.000002231 0.000233388 0.000173191 6 5 0 -76.020303030 -0.000000227 0.000063948 0.000038594 7 6 0 -76.020303044 -0.000000013 0.000019872 0.000008878 8 7 0 -76.020303045 -0.000000001 0.000002997 0.000001952 9 8 0 -76.020303045 0.000000000 0.000000615 0.000000327 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0203030448 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1043.1 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1043.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0203030448 E(1)= 0.0 E(2)= -0.2636024325 E(MP2)= -76.2839054773 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1043.7 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1043.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 1045.4 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1045.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0035175003 -0.0001601585 0.1736168670 2 1.0 -1.8364620129 0.0002930604 -0.2685494669 3 1.0 1.9049024039 -0.0001719545 -0.3228858997 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1045.4 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1045.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2080645 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1045.9 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1046.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.002287491 -76.002287491 0.012271140 0.010837956 2 1 0 -76.003455634 -0.001168143 0.005280219 0.004926964 3 2 0 -76.003628016 -0.000172382 0.002721214 0.002127873 4 3 0 -76.003657243 -0.000029227 0.001188015 0.000550728 5 4 0 -76.003661523 -0.000004280 0.000269779 0.000165477 6 5 0 -76.003661807 -0.000000285 0.000097706 0.000052388 7 6 0 -76.003661832 -0.000000024 0.000021494 0.000009466 8 7 0 -76.003661832 -0.000000001 0.000003700 0.000002048 9 8 0 -76.003661833 0.000000000 0.000000672 0.000000364 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0036618325 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1047.0 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1047.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0036618325 E(1)= 0.0 E(2)= -0.2654337562 E(MP2)= -76.2690955887 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1047.7 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1047.7 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 1049.4 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1049.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0135521605 0.0001603530 0.3211526263 2 1.0 -0.8769997417 -0.0000566948 -1.3743065961 3 1.0 1.0777353764 0.0004116426 -1.5337344607 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1049.4 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1049.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114927 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1049.9 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1049.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.809622114 -75.809622114 0.334955606 0.143395417 2 1 0 -75.920018330 -0.110396216 0.203500726 0.099959397 3 2 0 -75.965994468 -0.045976138 0.032847207 0.022299150 4 3 0 -75.970791476 -0.004797008 0.016760868 0.008658606 5 4 0 -75.971472652 -0.000681177 0.004693846 0.002724788 6 5 0 -75.971527717 -0.000055065 0.004731101 0.000965349 7 6 0 -75.971534531 -0.000006814 0.001939875 0.000369642 8 7 0 -75.971535969 -0.000001438 0.000931735 0.000269217 9 8 0 -75.971536304 -0.000000334 0.000204406 0.000115102 10 9 0 -75.971536344 -0.000000041 0.000094543 0.000044281 11 10 0 -75.971536352 -0.000000007 0.000052190 0.000013888 12 11 0 -75.971536353 -0.000000001 0.000015840 0.000006441 13 12 0 -75.971536353 0.000000000 0.000008975 0.000002238 14 13 0 -75.971536353 0.000000000 0.000003173 0.000001096 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9715363528 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1051.6 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1051.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9715363528 E(1)= 0.0 E(2)= -0.2765087002 E(MP2)= -76.2480450530 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1052.2 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1052.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1054.0 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1054.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0134158123 0.0001312245 0.3077446139 2 1.0 -0.9581541313 -0.0000141549 -1.2689595984 3 1.0 1.1590981995 0.0003694832 -1.4285502554 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1054.0 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1054.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115126 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1054.5 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1054.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.991643170 -75.991643170 0.011457523 0.015275006 2 1 0 -75.994237617 -0.002594447 0.011292312 0.006542196 3 2 0 -75.994679334 -0.000441717 0.001850691 0.003029404 4 3 0 -75.994753816 -0.000074482 0.001079007 0.000631756 5 4 0 -75.994760548 -0.000006732 0.000496052 0.000215361 6 5 0 -75.994761035 -0.000000487 0.000050197 0.000035710 7 6 0 -75.994761049 -0.000000014 0.000017395 0.000007531 8 7 0 -75.994761050 -0.000000001 0.000006142 0.000002754 9 8 0 -75.994761050 0.000000000 0.000000697 0.000000618 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9947610500 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1055.6 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1055.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9947610500 E(1)= 0.0 E(2)= -0.2739850128 E(MP2)= -76.2687460628 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1056.2 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1056.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1058.0 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1058.2 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0132794641 0.0001020959 0.2943366016 2 1.0 -1.0393085208 0.0000283849 -1.1636126007 3 1.0 1.2404610226 0.0003273239 -1.3233660502 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1058.0 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1058.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113315 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1058.5 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1058.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.012082326 -76.012082326 0.011152534 0.013411323 2 1 0 -76.014159169 -0.002076843 0.009000188 0.005264094 3 2 0 -76.014426483 -0.000267314 0.001130382 0.002270660 4 3 0 -76.014474771 -0.000048288 0.000668456 0.000503535 5 4 0 -76.014478188 -0.000003417 0.000454807 0.000158884 6 5 0 -76.014478550 -0.000000362 0.000038812 0.000031440 7 6 0 -76.014478558 -0.000000008 0.000015759 0.000005912 8 7 0 -76.014478559 0.000000000 0.000004650 0.000001674 9 8 0 -76.014478559 0.000000000 0.000000711 0.000000424 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0144785586 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1059.6 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1059.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0144785586 E(1)= 0.0 E(2)= -0.2706201806 E(MP2)= -76.2850987392 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1060.2 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1060.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1061.9 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1062.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0131431160 0.0000729673 0.2809285892 2 1.0 -1.1204629104 0.0000709247 -1.0582656030 3 1.0 1.3218238457 0.0002851645 -1.2181818450 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1062.0 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1062.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2090364 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1062.5 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1062.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.027788438 -76.027788438 0.011064016 0.013078070 2 1 0 -76.029461664 -0.001673226 0.007347610 0.004399784 3 2 0 -76.029624188 -0.000162523 0.001002023 0.001948990 4 3 0 -76.029654953 -0.000030765 0.000446974 0.000327330 5 4 0 -76.029656485 -0.000001532 0.000380776 0.000117976 6 5 0 -76.029656703 -0.000000218 0.000031315 0.000028811 7 6 0 -76.029656707 -0.000000004 0.000014276 0.000005876 8 7 0 -76.029656707 0.000000000 0.000003524 0.000000983 9 8 0 -76.029656707 0.000000000 0.000000670 0.000000249 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0296567075 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1063.6 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1063.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0296567075 E(1)= 0.0 E(2)= -0.2672805241 E(MP2)= -76.2969372316 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1064.2 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1064.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 1065.9 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1065.9 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0130067678 0.0000438388 0.2675205769 2 1.0 -1.2016172999 0.0001134645 -0.9529186054 3 1.0 1.4031866689 0.0002430051 -1.1129976397 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1065.9 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1065.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112110 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1066.5 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1066.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.038357400 -76.038357400 0.011444420 0.012292619 2 1 0 -76.039731329 -0.001373929 0.006215540 0.003378871 3 2 0 -76.039837017 -0.000105689 0.000944940 0.001438738 4 3 0 -76.039855855 -0.000018838 0.000420061 0.000287411 5 4 0 -76.039856586 -0.000000731 0.000305372 0.000106251 6 5 0 -76.039856699 -0.000000113 0.000022713 0.000016414 7 6 0 -76.039856702 -0.000000003 0.000014393 0.000004472 8 7 0 -76.039856702 0.000000000 0.000003398 0.000000666 9 8 0 -76.039856702 0.000000000 0.000000712 0.000000171 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0398567021 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1067.6 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1067.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0398567021 E(1)= 0.0 E(2)= -0.2644523819 E(MP2)= -76.3043090840 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1068.2 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1068.2 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1069.9 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1070.1 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0128704196 0.0000147102 0.2541125645 2 1.0 -1.2827716895 0.0001560043 -0.8475716077 3 1.0 1.4845494920 0.0002008458 -1.0078134345 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1069.9 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1070.1 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111507 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1070.4 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1070.7 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.043877448 -76.043877448 0.012878481 0.012398024 2 1 0 -76.045042439 -0.001164991 0.005643166 0.002973138 3 2 0 -76.045122250 -0.000079811 0.000841523 0.001148733 4 3 0 -76.045131582 -0.000009332 0.000358889 0.000378884 5 4 0 -76.045132257 -0.000000675 0.000232243 0.000094854 6 5 0 -76.045132320 -0.000000064 0.000052220 0.000021094 7 6 0 -76.045132325 -0.000000005 0.000010927 0.000005873 8 7 0 -76.045132325 0.000000000 0.000005134 0.000001088 9 8 0 -76.045132325 0.000000000 0.000000873 0.000000227 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0451323254 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1071.6 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1071.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0451323254 E(1)= 0.0 E(2)= -0.2623784425 E(MP2)= -76.3075107680 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1072.2 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1072.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1073.8 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1073.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0127340715 -0.0000144184 0.2407045521 2 1.0 -1.3639260790 0.0001985441 -0.7422246100 3 1.0 1.5659123151 0.0001586864 -0.9026292292 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1073.8 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1073.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109005 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1074.3 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1074.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.044749372 -76.044749372 0.015045029 0.011703159 2 1 0 -76.045783789 -0.001034417 0.005923623 0.003321719 3 2 0 -76.045856215 -0.000072426 0.001041578 0.000525869 4 3 0 -76.045858960 -0.000002745 0.000345879 0.000414901 5 4 0 -76.045859625 -0.000000665 0.000165651 0.000068621 6 5 0 -76.045859663 -0.000000038 0.000037421 0.000017627 7 6 0 -76.045859666 -0.000000003 0.000009826 0.000005449 8 7 0 -76.045859666 0.000000000 0.000004294 0.000001073 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0458596663 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1075.3 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1075.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0458596663 E(1)= 0.0 E(2)= -0.2611486788 E(MP2)= -76.3070083450 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1075.9 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1076.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1077.6 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1077.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0125977233 -0.0000435469 0.2272965398 2 1.0 -1.4450804686 0.0002410839 -0.6368776123 3 1.0 1.6472751382 0.0001165270 -0.7974450240 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1077.6 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1077.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109180 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1078.2 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1078.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041507094 -76.041507094 0.016597434 0.011620031 2 1 0 -76.042477756 -0.000970662 0.006041590 0.003185292 3 2 0 -76.042551396 -0.000073640 0.001246284 0.000514548 4 3 0 -76.042553759 -0.000002363 0.000381037 0.000222115 5 4 0 -76.042554173 -0.000000414 0.000070106 0.000061019 6 5 0 -76.042554206 -0.000000033 0.000025403 0.000013716 7 6 0 -76.042554209 -0.000000003 0.000006244 0.000003403 8 7 0 -76.042554209 0.000000000 0.000002551 0.000001034 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0425542093 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1079.2 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1079.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0425542093 E(1)= 0.0 E(2)= -0.2607513579 E(MP2)= -76.3033055672 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1079.8 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1080.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1081.5 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1081.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0124613751 -0.0000726755 0.2138885274 2 1.0 -1.5262348582 0.0002836237 -0.5315306146 3 1.0 1.7286379614 0.0000743676 -0.6922608187 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1081.5 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1081.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108161 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1082.0 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1082.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.034665916 -76.034665916 0.015222128 0.011199792 2 1 0 -76.035629669 -0.000963753 0.006102219 0.003009314 3 2 0 -76.035710648 -0.000080979 0.001793102 0.001086607 4 3 0 -76.035717341 -0.000006693 0.000379561 0.000411104 5 4 0 -76.035718350 -0.000001010 0.000164678 0.000096053 6 5 0 -76.035718448 -0.000000097 0.000044299 0.000020995 7 6 0 -76.035718454 -0.000000007 0.000012106 0.000005285 8 7 0 -76.035718455 -0.000000001 0.000003783 0.000001259 9 8 0 -76.035718455 0.000000000 0.000000837 0.000000290 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0357184548 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1083.2 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1083.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0357184548 E(1)= 0.0 E(2)= -0.2611151808 E(MP2)= -76.2968336356 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1083.7 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1083.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1085.5 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1085.8 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0123250269 -0.0001018041 0.2004805151 2 1.0 -1.6073892477 0.0003261636 -0.4261836169 3 1.0 1.8100007845 0.0000322083 -0.5870766135 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1085.5 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1085.8 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104198 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1086.0 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1086.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024632680 -76.024632680 0.014032642 0.009069949 2 1 0 -76.025641420 -0.001008740 0.005279710 0.003966688 3 2 0 -76.025739896 -0.000098476 0.001873509 0.001312189 4 3 0 -76.025753316 -0.000013420 0.000389598 0.000361085 5 4 0 -76.025754658 -0.000001341 0.000219790 0.000130800 6 5 0 -76.025754838 -0.000000180 0.000047050 0.000020409 7 6 0 -76.025754846 -0.000000008 0.000018474 0.000007802 8 7 0 -76.025754847 -0.000000001 0.000003311 0.000001368 9 8 0 -76.025754847 0.000000000 0.000000747 0.000000291 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0257548468 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1087.1 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1087.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0257548468 E(1)= 0.0 E(2)= -0.2621327545 E(MP2)= -76.2878876013 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1087.7 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1088.0 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1089.4 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1089.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0121886788 -0.0001309326 0.1870725027 2 1.0 -1.6885436373 0.0003687034 -0.3208366192 3 1.0 1.8913636076 -0.0000099511 -0.4818924083 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1089.5 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1089.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2099971 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1090.0 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1090.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.011707104 -76.011707104 0.012952232 0.011229987 2 1 0 -76.012805597 -0.001098493 0.004716943 0.004491184 3 2 0 -76.012935199 -0.000129601 0.002166872 0.001833123 4 3 0 -76.012956133 -0.000020934 0.000612177 0.000414379 5 4 0 -76.012958647 -0.000002514 0.000256944 0.000161847 6 5 0 -76.012958921 -0.000000273 0.000073005 0.000041486 7 6 0 -76.012958937 -0.000000016 0.000024554 0.000009181 8 7 0 -76.012958938 -0.000000001 0.000004299 0.000001958 9 8 0 -76.012958938 0.000000000 0.000000840 0.000000378 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0129589381 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1091.1 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1091.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0129589381 E(1)= 0.0 E(2)= -0.2636553538 E(MP2)= -76.2766142919 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1091.7 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1091.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 1093.4 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1093.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0120523306 -0.0001600612 0.1736644904 2 1.0 -1.7696980268 0.0004112432 -0.2154896215 3 1.0 1.9727264307 -0.0000521105 -0.3767082030 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1093.4 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1093.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2093480 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1094.0 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1094.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996147245 -75.996147245 0.012270941 0.010282861 2 1 0 -75.997358893 -0.001211648 0.005112242 0.004838542 3 2 0 -75.997534450 -0.000175557 0.002690502 0.002111661 4 3 0 -75.997565225 -0.000030774 0.001190802 0.000579273 5 4 0 -75.997570073 -0.000004849 0.000318169 0.000175158 6 5 0 -75.997570417 -0.000000344 0.000111023 0.000055764 7 6 0 -75.997570447 -0.000000030 0.000026840 0.000010054 8 7 0 -75.997570448 -0.000000001 0.000004816 0.000002079 9 8 0 -75.997570448 0.000000000 0.000001370 0.000000512 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9975704484 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1095.1 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1095.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9975704484 E(1)= 0.0 E(2)= -0.2654961581 E(MP2)= -76.2630666065 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1095.7 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1095.7 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 1097.4 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1097.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0220869908 0.0001604503 0.3212002497 2 1.0 -0.8102357556 0.0000614880 -1.3212467507 3 1.0 1.1455594031 0.0005314867 -1.5875567640 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1097.4 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1097.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114501 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1097.9 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1098.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.795725516 -75.795725516 0.383124514 0.139065645 2 1 0 -75.908210458 -0.112484941 0.246919950 0.098781001 3 2 0 -75.957900819 -0.049690362 0.039588257 0.024044431 4 3 0 -75.963007646 -0.005106827 0.018868741 0.009276454 5 4 0 -75.963769357 -0.000761711 0.006286451 0.002632411 6 5 0 -75.963851367 -0.000082010 0.005488754 0.001125694 7 6 0 -75.963862626 -0.000011259 0.002632507 0.000643318 8 7 0 -75.963865347 -0.000002721 0.001944328 0.000430278 9 8 0 -75.963866165 -0.000000818 0.000337600 0.000156416 10 9 0 -75.963866239 -0.000000074 0.000126149 0.000058524 11 10 0 -75.963866252 -0.000000013 0.000061378 0.000014689 12 11 0 -75.963866254 -0.000000002 0.000036691 0.000008831 13 12 0 -75.963866254 0.000000000 0.000012693 0.000002783 14 13 0 -75.963866254 0.000000000 0.000002987 0.000001188 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9638662544 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1099.7 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1099.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9638662544 E(1)= 0.0 E(2)= -0.2765959755 E(MP2)= -76.2404622299 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1100.3 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1100.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1102.1 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1102.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0219506426 0.0001313217 0.3077922373 2 1.0 -0.8913901452 0.0001040279 -1.2158997530 3 1.0 1.2269222263 0.0004893273 -1.4823725587 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1102.1 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1102.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112041 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1102.7 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1102.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.981687080 -75.981687080 0.011747637 0.013065576 2 1 0 -75.984283760 -0.002596680 0.011085812 0.006161545 3 2 0 -75.984701116 -0.000417356 0.001660598 0.002750711 4 3 0 -75.984775954 -0.000074838 0.000981936 0.000676756 5 4 0 -75.984782863 -0.000006909 0.000563341 0.000203059 6 5 0 -75.984783412 -0.000000549 0.000066077 0.000039559 7 6 0 -75.984783429 -0.000000017 0.000020448 0.000008269 8 7 0 -75.984783430 -0.000000001 0.000006348 0.000003082 9 8 0 -75.984783430 0.000000000 0.000000951 0.000000688 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9847834296 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1103.8 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1104.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9847834296 E(1)= 0.0 E(2)= -0.2739275788 E(MP2)= -76.2587110084 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1104.4 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1104.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.84 TOTAL CPU TIME = 1106.2 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1106.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0218142945 0.0001021932 0.2943842250 2 1.0 -0.9725445348 0.0001465677 -1.1105527553 3 1.0 1.3082850494 0.0004471679 -1.3771883535 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1106.2 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1106.6 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113725 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1106.8 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1106.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.999472251 -75.999472251 0.012009541 0.013399702 2 1 0 -76.001573445 -0.002101194 0.008771880 0.005113274 3 2 0 -76.001824770 -0.000251325 0.001211860 0.002275401 4 3 0 -76.001872563 -0.000047793 0.000601444 0.000521417 5 4 0 -76.001875913 -0.000003350 0.000481500 0.000156956 6 5 0 -76.001876304 -0.000000391 0.000046662 0.000036583 7 6 0 -76.001876313 -0.000000009 0.000016662 0.000007116 8 7 0 -76.001876314 -0.000000001 0.000004323 0.000001764 9 8 0 -76.001876314 0.000000000 0.000000845 0.000000445 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0018763137 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1107.9 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1108.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0018763137 E(1)= 0.0 E(2)= -0.2704937993 E(MP2)= -76.2723701130 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1108.5 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1108.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1110.2 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1110.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0216779463 0.0000730646 0.2809762126 2 1.0 -1.0536989243 0.0001891075 -1.0052057576 3 1.0 1.3896478725 0.0004050085 -1.2720041482 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1110.2 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1110.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114666 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1110.7 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1111.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.012431267 -76.012431267 0.012212786 0.013009425 2 1 0 -76.014148908 -0.001717642 0.007097570 0.004259647 3 2 0 -76.014302775 -0.000153867 0.001040561 0.001792994 4 3 0 -76.014332862 -0.000030087 0.000460137 0.000322693 5 4 0 -76.014334282 -0.000001420 0.000365190 0.000123650 6 5 0 -76.014334501 -0.000000219 0.000031615 0.000029665 7 6 0 -76.014334506 -0.000000005 0.000015313 0.000006338 8 7 0 -76.014334506 0.000000000 0.000003133 0.000001051 9 8 0 -76.014334506 0.000000000 0.000000608 0.000000265 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0143345059 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1111.9 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1112.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0143345059 E(1)= 0.0 E(2)= -0.2671335211 E(MP2)= -76.2814680270 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1112.5 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1112.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1114.2 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1114.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0215415981 0.0000439360 0.2675682003 2 1.0 -1.1348533139 0.0002316473 -0.8998587600 3 1.0 1.4710106956 0.0003628492 -1.1668199430 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1114.2 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1114.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114884 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1114.8 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1114.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020482008 -76.020482008 0.013025293 0.011454343 2 1 0 -76.021916353 -0.001434345 0.005967602 0.003271043 3 2 0 -76.022018807 -0.000102453 0.000969755 0.001271123 4 3 0 -76.022037083 -0.000018276 0.000406348 0.000294417 5 4 0 -76.022037758 -0.000000675 0.000257816 0.000105722 6 5 0 -76.022037862 -0.000000104 0.000028572 0.000018583 7 6 0 -76.022037865 -0.000000003 0.000013493 0.000004512 8 7 0 -76.022037866 0.000000000 0.000003073 0.000000860 9 8 0 -76.022037866 0.000000000 0.000000668 0.000000214 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0220378657 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1115.9 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1116.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0220378657 E(1)= 0.0 E(2)= -0.2643135168 E(MP2)= -76.2863513825 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1116.5 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1116.5 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1118.2 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1118.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0214052500 0.0000148075 0.2541601879 2 1.0 -1.2160077034 0.0002741871 -0.7945117623 3 1.0 1.5523735188 0.0003206898 -1.0616357378 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1118.2 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1118.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113313 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1118.7 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1119.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024072988 -76.024072988 0.014746288 0.010188459 2 1 0 -76.025309747 -0.001236759 0.005459643 0.003445856 3 2 0 -76.025389890 -0.000080143 0.000882044 0.000994799 4 3 0 -76.025398927 -0.000009036 0.000371427 0.000386298 5 4 0 -76.025399620 -0.000000694 0.000191943 0.000095368 6 5 0 -76.025399679 -0.000000059 0.000056225 0.000022420 7 6 0 -76.025399684 -0.000000005 0.000008954 0.000004623 8 7 0 -76.025399684 0.000000000 0.000004580 0.000000938 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0253996842 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1119.7 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1120.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0253996842 E(1)= 0.0 E(2)= -0.2622656966 E(MP2)= -76.2876653808 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1120.3 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1120.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1122.1 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1122.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0212689018 -0.0000143211 0.2407521755 2 1.0 -1.2971620930 0.0003167269 -0.6891647646 3 1.0 1.6337363419 0.0002785304 -0.9564515325 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1122.1 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1122.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111665 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1122.6 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1122.9 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023917630 -76.023917630 0.016929195 0.011212752 2 1 0 -76.025030965 -0.001113335 0.005808203 0.003372152 3 2 0 -76.025105535 -0.000074570 0.001063043 0.000550317 4 3 0 -76.025108318 -0.000002783 0.000355533 0.000408959 5 4 0 -76.025108987 -0.000000669 0.000148779 0.000065972 6 5 0 -76.025109023 -0.000000036 0.000042280 0.000016092 7 6 0 -76.025109027 -0.000000003 0.000009162 0.000004313 8 7 0 -76.025109027 0.000000000 0.000003882 0.000001286 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0251090269 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1123.6 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1123.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0251090269 E(1)= 0.0 E(2)= -0.2610734475 E(MP2)= -76.2861824744 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1124.2 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1124.5 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1125.9 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1126.1 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0211325536 -0.0000434497 0.2273441632 2 1.0 -1.3783164825 0.0003592667 -0.5838177669 3 1.0 1.7150991650 0.0002363711 -0.8512673273 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1125.9 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1126.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112002 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1126.4 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1126.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020722653 -76.020722653 0.018107126 0.011245141 2 1 0 -76.021776029 -0.001053376 0.005965641 0.003111981 3 2 0 -76.021852807 -0.000076777 0.001306051 0.000535435 4 3 0 -76.021855375 -0.000002568 0.000338762 0.000193717 5 4 0 -76.021855825 -0.000000450 0.000089768 0.000054338 6 5 0 -76.021855862 -0.000000037 0.000031108 0.000012922 7 6 0 -76.021855866 -0.000000004 0.000007671 0.000003472 8 7 0 -76.021855867 0.000000000 0.000003249 0.000001251 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0218558665 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1127.4 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1127.7 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0218558665 E(1)= 0.0 E(2)= -0.2607202843 E(MP2)= -76.2825761508 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1128.1 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1128.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1129.8 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1129.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0209962055 -0.0000725782 0.2139361508 2 1.0 -1.4594708721 0.0004018066 -0.4784707692 3 1.0 1.7964619882 0.0001942117 -0.7460831220 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1129.8 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1129.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110778 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1130.3 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1130.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.014981948 -76.014981948 0.016047154 0.010431907 2 1 0 -76.016030728 -0.001048779 0.005436524 0.002767639 3 2 0 -76.016115494 -0.000084767 0.001825992 0.001087630 4 3 0 -76.016122637 -0.000007143 0.000394456 0.000367298 5 4 0 -76.016123754 -0.000001117 0.000190113 0.000102720 6 5 0 -76.016123870 -0.000000116 0.000053394 0.000022242 7 6 0 -76.016123879 -0.000000009 0.000014274 0.000006607 8 7 0 -76.016123880 -0.000000001 0.000004578 0.000001594 9 8 0 -76.016123880 0.000000000 0.000001062 0.000000402 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0161238798 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1131.4 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1131.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0161238798 E(1)= 0.0 E(2)= -0.2611304230 E(MP2)= -76.2772543028 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1132.0 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1132.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1133.8 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1134.1 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0208598573 -0.0001017068 0.2005281385 2 1.0 -1.5406252617 0.0004443464 -0.3731237715 3 1.0 1.8778248113 0.0001520523 -0.6408989168 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1133.8 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1134.1 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108168 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1134.3 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1134.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.006897821 -76.006897821 0.014177106 0.009816314 2 1 0 -76.007994246 -0.001096425 0.004926003 0.003709640 3 2 0 -76.008097190 -0.000102944 0.001937421 0.001316687 4 3 0 -76.008111621 -0.000014431 0.000467057 0.000325859 5 4 0 -76.008113195 -0.000001574 0.000256622 0.000145467 6 5 0 -76.008113426 -0.000000231 0.000052293 0.000024275 7 6 0 -76.008113437 -0.000000011 0.000022484 0.000007796 8 7 0 -76.008113438 -0.000000001 0.000004462 0.000001349 9 8 0 -76.008113438 0.000000000 0.000001022 0.000000325 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0081134381 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1135.4 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1135.7 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0081134381 E(1)= 0.0 E(2)= -0.2621908939 E(MP2)= -76.2703043320 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1136.0 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1136.3 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1137.8 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1137.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0207235091 -0.0001308354 0.1871201261 2 1.0 -1.6217796512 0.0004868862 -0.2677767738 3 1.0 1.9591876344 0.0001098929 -0.5357147116 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1137.8 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1137.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2103830 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1138.3 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1138.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996453669 -75.996453669 0.012962632 0.011104388 2 1 0 -75.997641876 -0.001188207 0.004446101 0.004316077 3 2 0 -75.997777065 -0.000135189 0.002096603 0.001804219 4 3 0 -75.997799857 -0.000022792 0.000621154 0.000452665 5 4 0 -75.997802925 -0.000003068 0.000308270 0.000180920 6 5 0 -75.997803289 -0.000000364 0.000081117 0.000046530 7 6 0 -75.997803311 -0.000000022 0.000029383 0.000009828 8 7 0 -75.997803312 -0.000000001 0.000006055 0.000002043 9 8 0 -75.997803312 0.000000000 0.000001143 0.000000390 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9978033125 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1139.4 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1139.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9978033125 E(1)= 0.0 E(2)= -0.2637465234 E(MP2)= -76.2615498359 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1140.0 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1140.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1141.7 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1141.8 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0205871610 -0.0001599639 0.1737121138 2 1.0 -1.7029340408 0.0005294260 -0.1624297761 3 1.0 2.0405504575 0.0000677336 -0.4305305063 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1141.7 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1141.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098321 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1142.3 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1142.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.983571251 -75.983571251 0.012244205 0.010135112 2 1 0 -75.984871394 -0.001300142 0.004841424 0.004694678 3 2 0 -75.985053865 -0.000182471 0.002683652 0.002085114 4 3 0 -75.985087702 -0.000033837 0.001199087 0.000632381 5 4 0 -75.985093709 -0.000006007 0.000375764 0.000194245 6 5 0 -75.985094171 -0.000000462 0.000122917 0.000061384 7 6 0 -75.985094211 -0.000000040 0.000032055 0.000011315 8 7 0 -75.985094213 -0.000000002 0.000006414 0.000002198 9 8 0 -75.985094213 0.000000000 0.000001456 0.000000524 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9850942128 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1143.4 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1143.7 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9850942128 E(1)= 0.0 E(2)= -0.2656058846 E(MP2)= -76.2507000975 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1144.0 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1144.3 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1145.7 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1145.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0306218212 0.0001605476 0.3212478731 2 1.0 -0.7434717696 0.0001796709 -1.2681869053 3 1.0 1.2133834299 0.0006513307 -1.6413790673 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1145.7 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1145.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110649 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1146.2 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1146.6 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.772225773 -75.772225773 0.470885702 0.137897040 2 1 0 -75.888685874 -0.116460100 0.323984771 0.100116266 3 2 0 -75.944998449 -0.056312575 0.060192773 0.026894011 4 3 0 -75.950709081 -0.005710632 0.021223056 0.010714699 5 4 0 -75.951651147 -0.000942066 0.008008244 0.002598101 6 5 0 -75.951773437 -0.000122290 0.008017265 0.001490881 7 6 0 -75.951792400 -0.000018963 0.003720729 0.000878214 8 7 0 -75.951797925 -0.000005525 0.003178265 0.000500836 9 8 0 -75.951799502 -0.000001576 0.000345888 0.000143861 10 9 0 -75.951799633 -0.000000132 0.000237686 0.000052790 11 10 0 -75.951799653 -0.000000020 0.000098946 0.000018483 12 11 0 -75.951799656 -0.000000002 0.000063098 0.000009761 13 12 0 -75.951799656 -0.000000001 0.000028325 0.000004686 14 13 0 -75.951799657 0.000000000 0.000004598 0.000001776 15 14 0 -75.951799657 0.000000000 0.000001334 0.000000642 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9517996566 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.88 TOTAL CPU TIME = 1148.1 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1148.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9517996566 E(1)= 0.0 E(2)= -0.2767278411 E(MP2)= -76.2285274977 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1148.7 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1148.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 1150.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1150.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0304854730 0.0001314190 0.3078398607 2 1.0 -0.8246261591 0.0002222107 -1.1628399076 3 1.0 1.2947462531 0.0006091713 -1.5361948620 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1150.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1150.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115152 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1151.1 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1151.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.965874624 -75.965874624 0.012733473 0.014994180 2 1 0 -75.968486087 -0.002611463 0.010708601 0.005793832 3 2 0 -75.968873116 -0.000387029 0.001736626 0.002770527 4 3 0 -75.968947883 -0.000074768 0.000883982 0.000728478 5 4 0 -75.968954950 -0.000007067 0.000636807 0.000188871 6 5 0 -75.968955582 -0.000000632 0.000083203 0.000046223 7 6 0 -75.968955602 -0.000000020 0.000025458 0.000009087 8 7 0 -75.968955603 -0.000000001 0.000006135 0.000003458 9 8 0 -75.968955603 0.000000000 0.000001365 0.000000796 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9689556032 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1152.2 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1152.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9689556032 E(1)= 0.0 E(2)= -0.2738574267 E(MP2)= -76.2428130298 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1152.8 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1153.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1154.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1154.9 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0303491248 0.0001022904 0.2944318484 2 1.0 -0.9057805487 0.0002647505 -1.0574929099 3 1.0 1.3761090762 0.0005670120 -1.4310106568 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1154.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1154.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115996 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1155.1 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1155.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.979302338 -75.979302338 0.013195745 0.014828866 2 1 0 -75.981450539 -0.002148201 0.008399820 0.004963808 3 2 0 -75.981683110 -0.000232571 0.001250108 0.002338948 4 3 0 -75.981730014 -0.000046904 0.000658423 0.000535320 5 4 0 -75.981733201 -0.000003187 0.000491926 0.000178172 6 5 0 -75.981733623 -0.000000422 0.000057003 0.000039161 7 6 0 -75.981733633 -0.000000010 0.000020400 0.000007912 8 7 0 -75.981733634 -0.000000001 0.000003727 0.000001868 9 8 0 -75.981733634 0.000000000 0.000000949 0.000000478 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9817336338 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1156.2 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1156.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9817336338 E(1)= 0.0 E(2)= -0.2703267329 E(MP2)= -76.2520603667 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1156.8 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1157.1 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1158.6 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1158.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0302127767 0.0000731619 0.2810238360 2 1.0 -0.9869349383 0.0003072903 -0.9521459122 3 1.0 1.4574718993 0.0005248526 -1.3258264515 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1158.6 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1158.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116021 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1159.1 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1159.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.987717405 -75.987717405 0.013802061 0.013815037 2 1 0 -75.989510078 -0.001792673 0.006722399 0.004141370 3 2 0 -75.989654893 -0.000144815 0.001212128 0.001953516 4 3 0 -75.989684216 -0.000029323 0.000479419 0.000307697 5 4 0 -75.989685451 -0.000001234 0.000313653 0.000126303 6 5 0 -75.989685656 -0.000000206 0.000042970 0.000030465 7 6 0 -75.989685662 -0.000000005 0.000017144 0.000006861 8 7 0 -75.989685662 0.000000000 0.000002454 0.000001172 9 8 0 -75.989685662 0.000000000 0.000000708 0.000000305 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9896856622 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1160.2 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1160.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9896856622 E(1)= 0.0 E(2)= -0.2669364957 E(MP2)= -76.2566221579 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1160.8 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1161.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1162.6 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1162.9 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0300764285 0.0000440333 0.2676158237 2 1.0 -1.0680893278 0.0003498301 -0.8467989146 3 1.0 1.5388347224 0.0004826932 -1.2206422463 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1162.6 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1162.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116013 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1163.1 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1163.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.991578714 -75.991578714 0.015082363 0.013069894 2 1 0 -75.993109393 -0.001530680 0.005627046 0.003278547 3 2 0 -75.993209892 -0.000100499 0.001324938 0.001278236 4 3 0 -75.993227878 -0.000017986 0.000389716 0.000300204 5 4 0 -75.993228477 -0.000000599 0.000216775 0.000104436 6 5 0 -75.993228562 -0.000000085 0.000041595 0.000019141 7 6 0 -75.993228566 -0.000000004 0.000012365 0.000005153 8 7 0 -75.993228566 0.000000000 0.000002906 0.000001076 9 8 0 -75.993228566 0.000000000 0.000000566 0.000000267 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9932285663 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1164.2 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1164.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9932285663 E(1)= 0.0 E(2)= -0.2641268333 E(MP2)= -76.2573553996 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1164.8 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1165.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1166.6 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1166.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0299400803 0.0000149047 0.2542078113 2 1.0 -1.1492437174 0.0003923699 -0.7414519169 3 1.0 1.6201975456 0.0004405338 -1.1154580411 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1166.6 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1166.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114889 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1167.1 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1167.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.991955795 -75.991955795 0.017112975 0.011412885 2 1 0 -75.993303664 -0.001347868 0.005600862 0.003293144 3 2 0 -75.993386176 -0.000082512 0.001070913 0.000931092 4 3 0 -75.993395293 -0.000009117 0.000383270 0.000392398 5 4 0 -75.993396018 -0.000000725 0.000165204 0.000095518 6 5 0 -75.993396070 -0.000000052 0.000045697 0.000021162 7 6 0 -75.993396075 -0.000000005 0.000007112 0.000004057 8 7 0 -75.993396075 0.000000000 0.000003793 0.000001090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9933960751 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1168.1 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1168.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9933960751 E(1)= 0.0 E(2)= -0.2621149949 E(MP2)= -76.2555110700 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1168.7 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1169.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1170.4 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1170.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0298037322 -0.0000142238 0.2407997989 2 1.0 -1.2303981069 0.0004349097 -0.6361049192 3 1.0 1.7015603687 0.0003983745 -1.0102738358 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1170.4 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1170.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112905 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1171.0 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1171.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.990109134 -75.990109134 0.019218065 0.011302568 2 1 0 -75.991342166 -0.001233032 0.005950923 0.003310260 3 2 0 -75.991421469 -0.000079303 0.001029361 0.000596156 4 3 0 -75.991424536 -0.000003068 0.000355276 0.000413325 5 4 0 -75.991425253 -0.000000716 0.000134906 0.000063093 6 5 0 -75.991425286 -0.000000034 0.000040221 0.000014561 7 6 0 -75.991425289 -0.000000003 0.000007585 0.000003280 8 7 0 -75.991425290 0.000000000 0.000003271 0.000001399 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9914252897 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1172.0 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1172.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9914252897 E(1)= 0.0 E(2)= -0.2609758489 E(MP2)= -76.2524011386 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1172.6 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1172.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1174.3 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1174.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0296673840 -0.0000433524 0.2273917866 2 1.0 -1.3115524965 0.0004774495 -0.5307579215 3 1.0 1.7829231918 0.0003562151 -0.9050896306 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1174.3 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1174.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113151 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1174.8 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1175.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.987048013 -75.987048013 0.019824832 0.011574920 2 1 0 -75.988225106 -0.001177093 0.006071324 0.003067904 3 2 0 -75.988307893 -0.000082788 0.001323540 0.000590558 4 3 0 -75.988310812 -0.000002919 0.000291391 0.000169693 5 4 0 -75.988311290 -0.000000478 0.000129226 0.000066585 6 5 0 -75.988311332 -0.000000042 0.000041617 0.000013947 7 6 0 -75.988311337 -0.000000004 0.000007916 0.000003816 8 7 0 -75.988311337 0.000000000 0.000003914 0.000001474 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9883113369 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1175.8 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1176.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9883113369 E(1)= 0.0 E(2)= -0.2606863902 E(MP2)= -76.2489977271 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1176.4 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1176.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1178.2 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1178.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0295310358 -0.0000724810 0.2139837742 2 1.0 -1.3927068860 0.0005199894 -0.4254109238 3 1.0 1.8642860149 0.0003140557 -0.7999054253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1178.2 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1178.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111720 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1178.7 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1178.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.983221178 -75.983221178 0.017059935 0.011344915 2 1 0 -75.984396214 -0.001175037 0.005470282 0.002555367 3 2 0 -75.984487670 -0.000091456 0.001891858 0.001118781 4 3 0 -75.984495472 -0.000007803 0.000457874 0.000322317 5 4 0 -75.984496738 -0.000001266 0.000223082 0.000108818 6 5 0 -75.984496873 -0.000000134 0.000063838 0.000024346 7 6 0 -75.984496883 -0.000000011 0.000015366 0.000007988 8 7 0 -75.984496884 -0.000000001 0.000005604 0.000002003 9 8 0 -75.984496884 0.000000000 0.000001324 0.000000549 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9844968844 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1179.8 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1179.8 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9844968844 E(1)= 0.0 E(2)= -0.2611640127 E(MP2)= -76.2456608971 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1180.4 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1180.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1182.1 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1182.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0293946877 -0.0001016095 0.2005757619 2 1.0 -1.4738612756 0.0005625292 -0.3200639261 3 1.0 1.9456488381 0.0002718964 -0.6947212201 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1182.1 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1182.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109677 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1182.7 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1182.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978460336 -75.978460336 0.014901585 0.011072860 2 1 0 -75.979687083 -0.001226747 0.004529259 0.003486587 3 2 0 -75.979797609 -0.000110526 0.002044031 0.001373078 4 3 0 -75.979813580 -0.000015972 0.000521061 0.000342690 5 4 0 -75.979815469 -0.000001888 0.000320068 0.000164240 6 5 0 -75.979815767 -0.000000299 0.000057700 0.000030570 7 6 0 -75.979815783 -0.000000015 0.000026248 0.000008864 8 7 0 -75.979815785 -0.000000002 0.000005831 0.000001462 9 8 0 -75.979815785 0.000000000 0.000001304 0.000000538 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9798157845 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1183.8 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1184.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9798157845 E(1)= 0.0 E(2)= -0.2622866573 E(MP2)= -76.2421024419 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1184.4 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1184.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1186.1 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1186.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0292583395 -0.0001307381 0.1871677495 2 1.0 -1.5550156652 0.0006050690 -0.2147169284 3 1.0 2.0270116612 0.0002297370 -0.5895370148 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1186.1 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1186.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105297 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1186.7 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1186.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.972188600 -75.972188600 0.012926461 0.011317409 2 1 0 -75.973511196 -0.001322596 0.004132730 0.004131987 3 2 0 -75.973655694 -0.000144498 0.002136098 0.001784266 4 3 0 -75.973681296 -0.000025602 0.000676518 0.000503478 5 4 0 -75.973685179 -0.000003883 0.000363788 0.000207850 6 5 0 -75.973685677 -0.000000498 0.000089376 0.000053330 7 6 0 -75.973685708 -0.000000031 0.000033829 0.000010676 8 7 0 -75.973685710 -0.000000002 0.000008046 0.000002236 9 8 0 -75.973685710 0.000000000 0.000001593 0.000000514 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9736857104 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1187.8 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1187.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9736857104 E(1)= 0.0 E(2)= -0.2638889209 E(MP2)= -76.2375746313 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1188.4 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1188.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1190.1 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1190.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0291219913 -0.0001598667 0.1737597372 2 1.0 -1.6361700547 0.0006476088 -0.1093699307 3 1.0 2.1083744843 0.0001875776 -0.4843528096 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1190.1 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1190.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100094 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1190.7 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1190.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.963747340 -75.963747340 0.012187175 0.010450296 2 1 0 -75.965181454 -0.001434113 0.004587456 0.004525945 3 2 0 -75.965375419 -0.000193965 0.002818432 0.002061071 4 3 0 -75.965413897 -0.000038478 0.001228260 0.000705413 5 4 0 -75.965421719 -0.000007823 0.000440340 0.000220066 6 5 0 -75.965422361 -0.000000641 0.000133916 0.000068410 7 6 0 -75.965422416 -0.000000055 0.000035826 0.000012893 8 7 0 -75.965422418 -0.000000002 0.000008653 0.000002459 9 8 0 -75.965422418 0.000000000 0.000001342 0.000000527 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9654224183 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1191.8 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1192.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9654224183 E(1)= 0.0 E(2)= -0.2657721224 E(MP2)= -76.2311945407 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1192.4 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1192.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1194.1 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1194.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0391566515 0.0001606448 0.3212954965 2 1.0 -0.6767077835 0.0002978537 -1.2151270599 3 1.0 1.2812074567 0.0007711747 -1.6952013706 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1194.1 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1194.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115637 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1194.6 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1194.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.738026967 -75.738026967 0.602967202 0.159797485 2 1 0 -75.860427876 -0.122400908 0.438877855 0.107170848 3 2 0 -75.926430586 -0.066002710 0.083780381 0.031493748 4 3 0 -75.933128736 -0.006698151 0.022692328 0.012414693 5 4 0 -75.934396615 -0.001267879 0.011944573 0.003623725 6 5 0 -75.934573377 -0.000176762 0.013034203 0.001952859 7 6 0 -75.934609925 -0.000036547 0.006088886 0.001222592 8 7 0 -75.934620455 -0.000010530 0.004237552 0.000585684 9 8 0 -75.934623233 -0.000002778 0.000463188 0.000161561 10 9 0 -75.934623467 -0.000000234 0.000425522 0.000074495 11 10 0 -75.934623499 -0.000000032 0.000164675 0.000028966 12 11 0 -75.934623504 -0.000000004 0.000103965 0.000011663 13 12 0 -75.934623505 -0.000000001 0.000056958 0.000008057 14 13 0 -75.934623505 0.000000000 0.000010496 0.000002834 15 14 0 -75.934623505 0.000000000 0.000001497 0.000000750 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.8 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9346235049 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.89 TOTAL CPU TIME = 1196.5 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1196.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9346235049 E(1)= 0.0 E(2)= -0.2769212955 E(MP2)= -76.2115448004 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1197.1 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1197.4 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 1199.0 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1199.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0390203034 0.0001315163 0.3078874841 2 1.0 -0.7578621731 0.0003403935 -1.1097800622 3 1.0 1.3625702799 0.0007290154 -1.5900171653 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1199.0 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1199.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116206 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1199.5 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1199.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.943086851 -75.943086851 0.013833265 0.016439713 2 1 0 -75.945734567 -0.002647717 0.010160223 0.005620958 3 2 0 -75.946090481 -0.000355914 0.001851305 0.002826487 4 3 0 -75.946164566 -0.000074085 0.000980095 0.000777745 5 4 0 -75.946171680 -0.000007114 0.000693547 0.000207736 6 5 0 -75.946172409 -0.000000729 0.000100749 0.000050356 7 6 0 -75.946172432 -0.000000024 0.000030964 0.000009784 8 7 0 -75.946172434 -0.000000001 0.000005307 0.000003810 9 8 0 -75.946172434 0.000000000 0.000001663 0.000000924 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9461724340 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1200.6 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1200.6 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9461724340 E(1)= 0.0 E(2)= -0.2738076138 E(MP2)= -76.2199800477 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1201.2 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1201.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1203.0 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1203.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0388839552 0.0001023877 0.2944794718 2 1.0 -0.8390165626 0.0003829333 -1.0044330645 3 1.0 1.4439331030 0.0006868560 -1.4848329601 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1203.0 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1203.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116205 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1203.5 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1203.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.949951490 -75.949951490 0.014590530 0.015935099 2 1 0 -75.952177222 -0.002225732 0.007903947 0.004872270 3 2 0 -75.952392517 -0.000215296 0.001641113 0.002456613 4 3 0 -75.952438386 -0.000045869 0.000701259 0.000535865 5 4 0 -75.952441274 -0.000002888 0.000463044 0.000195927 6 5 0 -75.952441712 -0.000000438 0.000077831 0.000040403 7 6 0 -75.952441724 -0.000000012 0.000024864 0.000008503 8 7 0 -75.952441725 -0.000000001 0.000002762 0.000001977 9 8 0 -75.952441725 0.000000000 0.000001019 0.000000518 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9524417253 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1204.6 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1204.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9524417253 E(1)= 0.0 E(2)= -0.2701592263 E(MP2)= -76.2226009516 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1205.2 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1205.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1207.0 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1207.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0387476070 0.0000732591 0.2810714594 2 1.0 -0.9201709522 0.0004254731 -0.8990860668 3 1.0 1.5252959261 0.0006446966 -1.3796487548 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1207.0 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1207.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116319 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1207.5 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1207.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.951446174 -75.951446174 0.015669749 0.015102465 2 1 0 -75.953350986 -0.001904812 0.006276026 0.004103590 3 2 0 -75.953489689 -0.000138703 0.001845489 0.002057435 4 3 0 -75.953518717 -0.000029028 0.000487352 0.000281121 5 4 0 -75.953519706 -0.000000989 0.000293388 0.000116775 6 5 0 -75.953519875 -0.000000169 0.000060004 0.000030011 7 6 0 -75.953519881 -0.000000006 0.000020376 0.000007315 8 7 0 -75.953519882 -0.000000001 0.000002402 0.000001387 9 8 0 -75.953519882 0.000000000 0.000000649 0.000000376 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9535198819 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1208.6 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1209.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9535198819 E(1)= 0.0 E(2)= -0.2667313326 E(MP2)= -76.2202512145 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1209.2 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1209.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1211.0 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1211.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0386112589 0.0000441306 0.2676634471 2 1.0 -1.0013253417 0.0004680129 -0.7937390692 3 1.0 1.6066587492 0.0006025373 -1.2744645496 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1211.0 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1211.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116305 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1211.5 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1211.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.948868890 -75.948868890 0.017409366 0.014665457 2 1 0 -75.950537548 -0.001668657 0.005569222 0.003222741 3 2 0 -75.950639737 -0.000102190 0.001936639 0.001162470 4 3 0 -75.950658302 -0.000018564 0.000367908 0.000298946 5 4 0 -75.950658841 -0.000000539 0.000194241 0.000102085 6 5 0 -75.950658902 -0.000000062 0.000034266 0.000016924 7 6 0 -75.950658906 -0.000000004 0.000011491 0.000004654 8 7 0 -75.950658906 0.000000000 0.000003647 0.000000976 9 8 0 -75.950658906 0.000000000 0.000000432 0.000000321 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9506589064 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1212.6 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1212.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9506589064 E(1)= 0.0 E(2)= -0.2639329940 E(MP2)= -76.2145919004 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1213.2 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1213.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1214.8 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1215.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0384749107 0.0000150020 0.2542554347 2 1.0 -1.0824797313 0.0005105527 -0.6883920715 3 1.0 1.6880215724 0.0005603779 -1.1692803443 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1214.9 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1215.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115367 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1215.4 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1215.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.944288613 -75.944288613 0.019657305 0.013988827 2 1 0 -75.945791533 -0.001502920 0.005620359 0.003263283 3 2 0 -75.945880640 -0.000089106 0.001688051 0.000954812 4 3 0 -75.945890774 -0.000010134 0.000392025 0.000393933 5 4 0 -75.945891583 -0.000000809 0.000154518 0.000094925 6 5 0 -75.945891634 -0.000000052 0.000030065 0.000014756 7 6 0 -75.945891638 -0.000000004 0.000006677 0.000003094 8 7 0 -75.945891638 0.000000000 0.000002772 0.000000852 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9458916383 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1216.4 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1216.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9458916383 E(1)= 0.0 E(2)= -0.2619643610 E(MP2)= -76.2078559993 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1217.0 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1217.3 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 1218.6 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1218.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0383385625 -0.0000141266 0.2408474223 2 1.0 -1.1636341209 0.0005530925 -0.5830450738 3 1.0 1.7693843955 0.0005182185 -1.0640961391 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1218.6 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1218.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113520 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1219.1 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1219.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.939865967 -75.939865967 0.021499827 0.014409528 2 1 0 -75.941263221 -0.001397254 0.005954274 0.003344054 3 2 0 -75.941351937 -0.000088715 0.001084749 0.000659574 4 3 0 -75.941355825 -0.000003888 0.000353360 0.000433802 5 4 0 -75.941356696 -0.000000872 0.000129993 0.000060106 6 5 0 -75.941356731 -0.000000034 0.000030552 0.000012734 7 6 0 -75.941356733 -0.000000002 0.000005648 0.000002567 8 7 0 -75.941356733 0.000000000 0.000002258 0.000000803 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9413567329 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1220.1 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1220.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9413567329 E(1)= 0.0 E(2)= -0.2608906672 E(MP2)= -76.2022474001 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1220.7 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1220.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1222.3 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1222.4 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0382022144 -0.0000432551 0.2274394100 2 1.0 -1.2447885104 0.0005956324 -0.4776980761 3 1.0 1.8507472186 0.0004760591 -0.9589119339 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1222.3 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1222.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113364 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1222.9 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1223.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.937109191 -75.937109191 0.021320878 0.014525889 2 1 0 -75.938453915 -0.001344724 0.006056436 0.003106928 3 2 0 -75.938547386 -0.000093471 0.001308609 0.000642242 4 3 0 -75.938550929 -0.000003544 0.000295870 0.000157383 5 4 0 -75.938551419 -0.000000489 0.000153701 0.000079198 6 5 0 -75.938551470 -0.000000051 0.000043911 0.000012837 7 6 0 -75.938551473 -0.000000003 0.000009870 0.000005465 8 7 0 -75.938551474 0.000000000 0.000003495 0.000001459 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9385514739 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1223.9 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1224.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9385514739 E(1)= 0.0 E(2)= -0.2606811537 E(MP2)= -76.1992326275 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1224.5 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1224.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1226.1 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1226.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0380658662 -0.0000723837 0.2140313976 2 1.0 -1.3259429000 0.0006381722 -0.3723510784 3 1.0 1.9321100417 0.0004338998 -0.8537277286 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1226.1 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1226.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112485 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1226.6 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1226.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.936377366 -75.936377366 0.018974183 0.014099154 2 1 0 -75.937722016 -0.001344650 0.005448655 0.002586022 3 2 0 -75.937824438 -0.000102422 0.002002103 0.001172080 4 3 0 -75.937833184 -0.000008746 0.000501387 0.000377777 5 4 0 -75.937834639 -0.000001455 0.000242604 0.000110878 6 5 0 -75.937834781 -0.000000142 0.000070833 0.000026853 7 6 0 -75.937834794 -0.000000013 0.000021649 0.000010789 8 7 0 -75.937834795 -0.000000002 0.000006867 0.000002482 9 8 0 -75.937834795 0.000000000 0.000001705 0.000000719 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9378347953 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1227.8 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1227.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9378347953 E(1)= 0.0 E(2)= -0.2612438416 E(MP2)= -76.1990786370 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1228.4 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1228.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1230.0 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1230.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0379295180 -0.0001015123 0.2006233853 2 1.0 -1.4070972895 0.0006807120 -0.2670040807 3 1.0 2.0134728649 0.0003917404 -0.7485435234 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1230.0 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1230.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110441 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1230.5 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1230.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.936867534 -75.936867534 0.015989378 0.013072932 2 1 0 -75.938269044 -0.001401510 0.004319755 0.003287594 3 2 0 -75.938391362 -0.000122317 0.002195428 0.001465035 4 3 0 -75.938409535 -0.000018173 0.000544797 0.000386887 5 4 0 -75.938411789 -0.000002254 0.000371753 0.000184775 6 5 0 -75.938412164 -0.000000374 0.000079403 0.000037421 7 6 0 -75.938412187 -0.000000023 0.000029759 0.000014084 8 7 0 -75.938412189 -0.000000003 0.000007718 0.000002537 9 8 0 -75.938412189 0.000000000 0.000001637 0.000000876 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9384121895 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1231.6 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1231.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9384121895 E(1)= 0.0 E(2)= -0.2624435185 E(MP2)= -76.2008557079 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1232.2 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1232.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1234.0 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1234.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0377931698 -0.0001306408 0.1872153729 2 1.0 -1.4882516791 0.0007232518 -0.1616570830 3 1.0 2.0948356880 0.0003495810 -0.6433593181 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1234.0 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1234.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106295 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1234.5 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1234.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.937071220 -75.937071220 0.013353778 0.012156758 2 1 0 -75.938574525 -0.001503305 0.004314611 0.003954972 3 2 0 -75.938733168 -0.000158644 0.002275916 0.001793784 4 3 0 -75.938762688 -0.000029519 0.000731762 0.000562626 5 4 0 -75.938767645 -0.000004957 0.000445327 0.000240956 6 5 0 -75.938768328 -0.000000683 0.000101322 0.000063304 7 6 0 -75.938768376 -0.000000048 0.000038496 0.000013727 8 7 0 -75.938768379 -0.000000004 0.000010551 0.000002753 9 8 0 -75.938768379 0.000000000 0.000002041 0.000001029 10 9 0 -75.938768379 0.000000000 0.000000435 0.000000202 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9387683794 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 1235.8 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1235.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9387683794 E(1)= 0.0 E(2)= -0.2641005573 E(MP2)= -76.2028689368 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1236.4 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1236.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 1238.1 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1238.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0376568217 -0.0001597694 0.1738073606 2 1.0 -1.5694060687 0.0007657916 -0.0563100853 3 1.0 2.1761985111 0.0003074217 -0.5381751129 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1238.1 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1238.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100787 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1238.6 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1238.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.935398123 -75.935398123 0.012805733 0.010938431 2 1 0 -75.937013216 -0.001615093 0.004726933 0.004350387 3 2 0 -75.937224538 -0.000211322 0.003017418 0.002056632 4 3 0 -75.937269439 -0.000044900 0.001361756 0.000794653 5 4 0 -75.937279865 -0.000010426 0.000511954 0.000253904 6 5 0 -75.937280765 -0.000000900 0.000147255 0.000079995 7 6 0 -75.937280845 -0.000000080 0.000038305 0.000014227 8 7 0 -75.937280848 -0.000000003 0.000011078 0.000002899 9 8 0 -75.937280849 0.000000000 0.000001657 0.000000769 10 9 0 -75.937280849 0.000000000 0.000000297 0.000000265 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9372808485 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 1239.9 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1240.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9372808485 E(1)= 0.0 E(2)= -0.2660064778 E(MP2)= -76.2032873263 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1240.5 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1240.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1242.2 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1242.2 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 1 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0476914819 0.0001607421 0.3213431199 2 1.0 -0.6099437975 0.0004160365 -1.1620672145 3 1.0 1.3490314835 0.0008910188 -1.7490236738 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1242.2 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1242.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116168 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1242.7 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1242.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.691839537 -75.691839537 0.782146320 0.187824775 2 1 0 -75.821824398 -0.129984861 0.595550884 0.113220377 3 2 0 -75.900962879 -0.079138481 0.109796340 0.036227177 4 3 0 -75.909187791 -0.008224911 0.024182853 0.015567808 5 4 0 -75.911022805 -0.001835014 0.016415681 0.005346622 6 5 0 -75.911282832 -0.000260027 0.021128785 0.002575471 7 6 0 -75.911353921 -0.000071088 0.008457632 0.001659329 8 7 0 -75.911371920 -0.000017999 0.005146245 0.000790469 9 8 0 -75.911376422 -0.000004502 0.000612356 0.000256730 10 9 0 -75.911376839 -0.000000417 0.000691326 0.000105160 11 10 0 -75.911376901 -0.000000062 0.000280474 0.000043496 12 11 0 -75.911376911 -0.000000010 0.000164080 0.000018649 13 12 0 -75.911376914 -0.000000002 0.000070717 0.000011576 14 13 0 -75.911376914 -0.000000001 0.000015050 0.000004430 15 14 0 -75.911376914 0.000000000 0.000002170 0.000001033 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9113769141 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.88 TOTAL CPU TIME = 1244.6 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1244.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9113769141 E(1)= 0.0 E(2)= -0.2771992178 E(MP2)= -76.1885761319 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1245.2 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1245.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1247.0 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1247.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 2 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0475551337 0.0001316135 0.3079351075 2 1.0 -0.6910981870 0.0004585763 -1.0567202168 3 1.0 1.4303943066 0.0008488594 -1.6438394686 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1247.0 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1247.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116459 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1247.5 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1247.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.911783193 -75.911783193 0.014922761 0.017158556 2 1 0 -75.914497069 -0.002713876 0.009480539 0.005562358 3 2 0 -75.914825878 -0.000328809 0.002366850 0.002901718 4 3 0 -75.914898913 -0.000073035 0.001061475 0.000817936 5 4 0 -75.914905882 -0.000006970 0.000712480 0.000241906 6 5 0 -75.914906715 -0.000000833 0.000132753 0.000052824 7 6 0 -75.914906744 -0.000000029 0.000036821 0.000010222 8 7 0 -75.914906745 -0.000000002 0.000005851 0.000004082 9 8 0 -75.914906745 0.000000000 0.000001812 0.000001052 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9149067454 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1248.6 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1249.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9149067454 E(1)= 0.0 E(2)= -0.2738190718 E(MP2)= -76.1887258172 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1249.2 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1249.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1251.0 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1251.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 3 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0474187855 0.0001024850 0.2945270952 2 1.0 -0.7722525766 0.0005011161 -0.9513732191 3 1.0 1.5117571298 0.0008067000 -1.5386552634 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1251.0 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1251.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116493 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1251.5 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1251.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.909126966 -75.909126966 0.016099007 0.016772015 2 1 0 -75.911468602 -0.002341636 0.007340469 0.004888155 3 2 0 -75.911672090 -0.000203488 0.002166137 0.002561590 4 3 0 -75.911717397 -0.000045307 0.000724978 0.000514623 5 4 0 -75.911719845 -0.000002448 0.000393320 0.000204691 6 5 0 -75.911720265 -0.000000421 0.000099006 0.000040360 7 6 0 -75.911720279 -0.000000014 0.000029677 0.000008950 8 7 0 -75.911720280 -0.000000001 0.000003005 0.000002095 9 8 0 -75.911720280 0.000000000 0.000000984 0.000000566 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9117202804 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1252.6 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1252.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9117202804 E(1)= 0.0 E(2)= -0.2700409970 E(MP2)= -76.1817612775 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1253.2 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1253.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1255.0 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1255.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 4 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0472824374 0.0000733564 0.2811190828 2 1.0 -0.8534069661 0.0005436559 -0.8460262215 3 1.0 1.5931199529 0.0007645407 -1.4334710581 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1255.0 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1255.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116572 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1255.5 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1255.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.900426006 -75.900426006 0.017684512 0.015886270 2 1 0 -75.902488168 -0.002062162 0.006176165 0.004191429 3 2 0 -75.902626975 -0.000138807 0.002449951 0.001834170 4 3 0 -75.902656938 -0.000029963 0.000485365 0.000272587 5 4 0 -75.902657681 -0.000000743 0.000272599 0.000108019 6 5 0 -75.902657790 -0.000000109 0.000059069 0.000025225 7 6 0 -75.902657797 -0.000000006 0.000020722 0.000006917 8 7 0 -75.902657797 -0.000000001 0.000003384 0.000001576 9 8 0 -75.902657797 0.000000000 0.000000669 0.000000457 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9026577972 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1256.6 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1257.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9026577972 E(1)= 0.0 E(2)= -0.2665707800 E(MP2)= -76.1692285772 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1257.2 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1257.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 1258.9 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1259.2 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 5 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0471460892 0.0000442279 0.2677110705 2 1.0 -0.9345613557 0.0005861957 -0.7406792238 3 1.0 1.6744827760 0.0007223813 -1.3282868529 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1258.9 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1259.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2116452 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1259.4 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1259.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.888237858 -75.888237858 0.019811452 0.016534878 2 1 0 -75.890095066 -0.001857208 0.006175040 0.003368471 3 2 0 -75.890205694 -0.000110629 0.002546260 0.001250391 4 3 0 -75.890226513 -0.000020819 0.000327984 0.000285989 5 4 0 -75.890227089 -0.000000576 0.000156588 0.000098857 6 5 0 -75.890227148 -0.000000058 0.000024154 0.000014659 7 6 0 -75.890227150 -0.000000003 0.000009841 0.000003892 8 7 0 -75.890227150 0.000000000 0.000002372 0.000000552 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8902271505 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1260.4 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1260.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8902271505 E(1)= 0.0 E(2)= -0.2637847269 E(MP2)= -76.1540118774 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1261.0 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1261.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1262.7 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1263.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 6 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0470097410 0.0000150993 0.2543030581 2 1.0 -1.0157157452 0.0006287355 -0.6353322261 3 1.0 1.7558455992 0.0006802219 -1.2231026476 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1262.8 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1263.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115626 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1263.3 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1263.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.876207398 -75.876207398 0.022032981 0.017350931 2 1 0 -75.877919325 -0.001711927 0.006418585 0.003397680 3 2 0 -75.878022414 -0.000103089 0.002328865 0.001017287 4 3 0 -75.878035306 -0.000012891 0.000395353 0.000386414 5 4 0 -75.878036321 -0.000001015 0.000148175 0.000092657 6 5 0 -75.878036398 -0.000000077 0.000020133 0.000021309 7 6 0 -75.878036402 -0.000000004 0.000013211 0.000004084 8 7 0 -75.878036402 0.000000000 0.000004359 0.000001052 9 8 0 -75.878036402 0.000000000 0.000000910 0.000000403 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8780364024 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1264.4 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1264.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8780364024 E(1)= 0.0 E(2)= -0.2618648939 E(MP2)= -76.1399012963 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1265.0 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1265.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1266.7 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1266.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 7 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0468733929 -0.0000140293 0.2408950457 2 1.0 -1.0968701348 0.0006712754 -0.5299852284 3 1.0 1.8372084223 0.0006380626 -1.1179184424 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1266.7 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1266.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113960 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1267.3 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1267.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.867957609 -75.867957609 0.023357097 0.017898031 2 1 0 -75.869574347 -0.001616738 0.006501948 0.003520285 3 2 0 -75.869680385 -0.000106038 0.001549666 0.000732440 4 3 0 -75.869686131 -0.000005746 0.000412397 0.000470989 5 4 0 -75.869687366 -0.000001235 0.000137753 0.000060269 6 5 0 -75.869687415 -0.000000049 0.000032981 0.000015721 7 6 0 -75.869687417 -0.000000003 0.000009831 0.000002804 8 7 0 -75.869687418 0.000000000 0.000003717 0.000001023 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8696874176 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1268.3 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1268.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8696874176 E(1)= 0.0 E(2)= -0.2608660749 E(MP2)= -76.1305534925 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1268.9 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1269.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1270.6 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1270.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 8 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0467370447 -0.0000431578 0.2274870334 2 1.0 -1.1780245244 0.0007138152 -0.4246382307 3 1.0 1.9185712454 0.0005959032 -1.0127342372 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1270.6 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1270.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114056 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1271.2 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1271.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.865811746 -75.865811746 0.022135632 0.017954519 2 1 0 -75.867378421 -0.001566676 0.006192704 0.003265233 3 2 0 -75.867490256 -0.000111835 0.001542513 0.000687451 4 3 0 -75.867494964 -0.000004707 0.000304399 0.000180682 5 4 0 -75.867495468 -0.000000504 0.000151713 0.000095752 6 5 0 -75.867495533 -0.000000065 0.000041603 0.000014737 7 6 0 -75.867495535 -0.000000002 0.000008474 0.000003652 8 7 0 -75.867495535 0.000000000 0.000001526 0.000000919 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8674955351 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1272.2 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1272.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8674955351 E(1)= 0.0 E(2)= -0.2607486762 E(MP2)= -76.1282442114 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1272.8 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1273.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1274.5 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1274.6 SECONDS, CPU UTILIZATION IS 100.00% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 9 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0466006965 -0.0000722864 0.2140790210 2 1.0 -1.2591789139 0.0007563550 -0.3192912330 3 1.0 1.9999340685 0.0005537438 -0.9075500319 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1274.5 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1274.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112879 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1275.1 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1275.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.869956226 -75.869956226 0.020584240 0.017338510 2 1 0 -75.871523217 -0.001566991 0.005327378 0.002859645 3 2 0 -75.871643304 -0.000120087 0.002170071 0.001246963 4 3 0 -75.871653470 -0.000010166 0.000530187 0.000462529 5 4 0 -75.871655178 -0.000001709 0.000246961 0.000105500 6 5 0 -75.871655312 -0.000000133 0.000067665 0.000028036 7 6 0 -75.871655325 -0.000000014 0.000027135 0.000012904 8 7 0 -75.871655327 -0.000000002 0.000008233 0.000003182 9 8 0 -75.871655327 0.000000000 0.000002328 0.000000909 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8716553274 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1276.2 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1276.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8716553274 E(1)= 0.0 E(2)= -0.2614086471 E(MP2)= -76.1330639746 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1276.8 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1277.1 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.74 TOTAL CPU TIME = 1278.5 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1278.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 10 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0464643484 -0.0001014150 0.2006710087 2 1.0 -1.3403333035 0.0007988948 -0.2139442353 3 1.0 2.0812968917 0.0005115844 -0.8023658267 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1278.5 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1278.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111004 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1279.1 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1279.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.878514535 -75.878514535 0.016665153 0.016043003 2 1 0 -75.880143433 -0.001628898 0.004183370 0.003109645 3 2 0 -75.880283689 -0.000140256 0.002394563 0.001592752 4 3 0 -75.880305027 -0.000021337 0.000541754 0.000425461 5 4 0 -75.880307676 -0.000002649 0.000401326 0.000205050 6 5 0 -75.880308126 -0.000000450 0.000103148 0.000045990 7 6 0 -75.880308161 -0.000000036 0.000036269 0.000020713 8 7 0 -75.880308167 -0.000000005 0.000010521 0.000003519 9 8 0 -75.880308167 0.000000000 0.000002287 0.000001103 10 9 0 -75.880308167 0.000000000 0.000000497 0.000000169 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8803081668 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 1280.3 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1280.6 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8803081668 E(1)= 0.0 E(2)= -0.2626930285 E(MP2)= -76.1430011953 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1280.9 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1281.0 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1282.6 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1282.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 11 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0463280002 -0.0001305435 0.1872629963 2 1.0 -1.4214876930 0.0008414346 -0.1085972376 3 1.0 2.1626597148 0.0004694251 -0.6971816214 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1282.7 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1282.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106924 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1283.2 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1283.5 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.888456466 -75.888456466 0.015028282 0.014267116 2 1 0 -75.890193205 -0.001736740 0.004705019 0.003792400 3 2 0 -75.890372653 -0.000179448 0.002478479 0.001840449 4 3 0 -75.890407532 -0.000034879 0.000845472 0.000627261 5 4 0 -75.890413840 -0.000006308 0.000518188 0.000280596 6 5 0 -75.890414779 -0.000000939 0.000145816 0.000079478 7 6 0 -75.890414858 -0.000000079 0.000049041 0.000020438 8 7 0 -75.890414865 -0.000000007 0.000014050 0.000004413 9 8 0 -75.890414866 0.000000000 0.000002738 0.000001505 10 9 0 -75.890414866 0.000000000 0.000000743 0.000000285 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8904148656 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 1284.4 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1284.5 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8904148656 E(1)= 0.0 E(2)= -0.2644041824 E(MP2)= -76.1548190481 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1285.0 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1285.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1286.8 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1287.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 12 FOR MODE PAIR 9 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0461916520 -0.0001596721 0.1738549840 2 1.0 -1.5026420826 0.0008839744 -0.0032502399 3 1.0 2.2440225379 0.0004272657 -0.5919974162 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1286.8 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1287.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100823 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1287.3 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1287.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.896735907 -75.896735907 0.014203139 0.014123290 2 1 0 -75.898583322 -0.001847415 0.005034312 0.004178055 3 2 0 -75.898819658 -0.000236336 0.003272022 0.002100064 4 3 0 -75.898873172 -0.000053514 0.001555442 0.000898295 5 4 0 -75.898887218 -0.000014047 0.000594677 0.000296327 6 5 0 -75.898888503 -0.000001285 0.000177210 0.000099870 7 6 0 -75.898888630 -0.000000127 0.000050471 0.000017165 8 7 0 -75.898888636 -0.000000006 0.000014194 0.000004766 9 8 0 -75.898888636 0.000000000 0.000001935 0.000001324 10 9 0 -75.898888636 0.000000000 0.000000744 0.000000371 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8988886364 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.25 TOTAL CPU TIME = 1288.6 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1288.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8988886364 E(1)= 0.0 E(2)= -0.2663217438 E(MP2)= -76.1652103802 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1289.2 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1289.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1290.9 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1291.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006926565 0.0002376438 0.3555917591 2 1.0 -1.3835454889 -0.0009010310 -1.7327917659 3 1.0 1.3764132762 0.0008883468 -1.7271438958 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1290.9 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1291.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112789 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1291.4 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1291.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.641503614 -75.641503614 0.258864612 0.127009943 2 1 0 -75.813059549 -0.171555935 0.114329349 0.076928684 3 2 0 -75.875505717 -0.062446168 0.033537476 0.026481744 4 3 0 -75.887971320 -0.012465603 0.035544928 0.017768839 5 4 0 -75.891376843 -0.003405524 0.012094885 0.010139686 6 5 0 -75.892085136 -0.000708292 0.007770986 0.003601757 7 6 0 -75.892330927 -0.000245791 0.004067589 0.002141986 8 7 0 -75.892368242 -0.000037315 0.002482701 0.001343042 9 8 0 -75.892377053 -0.000008812 0.001240084 0.000691887 10 9 0 -75.892378306 -0.000001253 0.000190917 0.000247569 11 10 0 -75.892378559 -0.000000252 0.000110874 0.000095905 12 11 0 -75.892378614 -0.000000055 0.000040228 0.000044753 13 12 0 -75.892378627 -0.000000014 0.000017410 0.000023723 14 13 0 -75.892378630 -0.000000003 0.000010276 0.000009434 15 14 0 -75.892378631 -0.000000001 0.000004831 0.000004157 16 15 0 -75.892378631 0.000000000 0.000001409 0.000001560 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8923786309 AFTER 16 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.00 TOTAL CPU TIME = 1293.4 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1293.8 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8923786309 E(1)= 0.0 E(2)= -0.2959986778 E(MP2)= -76.1883773088 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1294.0 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1294.1 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1295.9 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1296.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005563084 0.0002085153 0.3421837467 2 1.0 -1.4646998784 -0.0008584912 -1.6274447682 3 1.0 1.4577760993 0.0008461875 -1.6219596906 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1295.9 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1296.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111959 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1296.4 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1296.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.908766248 -75.908766248 0.009112298 0.012340686 2 1 0 -75.909925394 -0.001159146 0.010214023 0.005877830 3 2 0 -75.910287135 -0.000361741 0.002909484 0.004145878 4 3 0 -75.910375442 -0.000088307 0.001552961 0.001167567 5 4 0 -75.910389920 -0.000014478 0.000383101 0.000309805 6 5 0 -75.910390576 -0.000000655 0.000071846 0.000065163 7 6 0 -75.910390604 -0.000000029 0.000028407 0.000018726 8 7 0 -75.910390606 -0.000000002 0.000008572 0.000005916 9 8 0 -75.910390607 0.000000000 0.000001576 0.000001117 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9103906065 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1297.5 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1297.6 SECONDS, CPU UTILIZATION IS 100.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9103906065 E(1)= 0.0 E(2)= -0.2946963880 E(MP2)= -76.2050869945 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1298.1 ( 21.6 MIN) TOTAL WALL CLOCK TIME= 1298.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1300.0 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1300.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004199602 0.0001793867 0.3287757343 2 1.0 -1.5458542680 -0.0008159514 -1.5220977706 3 1.0 1.5391389224 0.0008040281 -1.5167754853 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1300.0 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1300.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110073 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1300.5 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1300.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.925488203 -75.925488203 0.007819980 0.011720356 2 1 0 -75.926379196 -0.000890994 0.008045757 0.004448513 3 2 0 -75.926597998 -0.000218802 0.002255608 0.003280820 4 3 0 -75.926655696 -0.000057697 0.001067864 0.000898342 5 4 0 -75.926664879 -0.000009183 0.000361475 0.000285409 6 5 0 -75.926665463 -0.000000583 0.000049623 0.000058930 7 6 0 -75.926665484 -0.000000021 0.000021463 0.000014591 8 7 0 -75.926665485 -0.000000001 0.000007598 0.000005403 9 8 0 -75.926665485 0.000000000 0.000001337 0.000001068 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9266654853 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1301.6 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1301.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9266654853 E(1)= 0.0 E(2)= -0.2920054695 E(MP2)= -76.2186709548 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1302.3 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1302.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1304.1 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1304.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002836120 0.0001502581 0.3153677220 2 1.0 -1.6270086576 -0.0007734116 -1.4167507729 3 1.0 1.6205017455 0.0007618687 -1.4115912801 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1304.1 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1304.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107485 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1304.6 ( 21.7 MIN) TOTAL WALL CLOCK TIME= 1305.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.939109523 -75.939109523 0.006804959 0.010639366 2 1 0 -75.939803114 -0.000693591 0.006482898 0.003709323 3 2 0 -75.939934405 -0.000131291 0.001760562 0.002451970 4 3 0 -75.939971963 -0.000037558 0.000828665 0.000645580 5 4 0 -75.939977332 -0.000005369 0.000331185 0.000256699 6 5 0 -75.939977850 -0.000000518 0.000041613 0.000049322 7 6 0 -75.939977864 -0.000000014 0.000015637 0.000010913 8 7 0 -75.939977865 -0.000000001 0.000006078 0.000004549 9 8 0 -75.939977865 0.000000000 0.000001125 0.000000958 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9399778655 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1305.8 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1305.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9399778655 E(1)= 0.0 E(2)= -0.2889934308 E(MP2)= -76.2289712963 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1306.4 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1306.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 1308.2 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1308.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001472638 0.0001211296 0.3019597096 2 1.0 -1.7081630471 -0.0007308718 -1.3114037752 3 1.0 1.7018645687 0.0007197093 -1.3064070748 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1308.2 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1308.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2103912 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1308.7 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1309.1 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.948833324 -75.948833324 0.006114928 0.009171662 2 1 0 -75.949386831 -0.000553507 0.005393831 0.003034495 3 2 0 -75.949468216 -0.000081384 0.001394560 0.001693996 4 3 0 -75.949492498 -0.000024282 0.000567426 0.000440117 5 4 0 -75.949495532 -0.000003034 0.000282547 0.000213784 6 5 0 -75.949495952 -0.000000420 0.000028928 0.000035977 7 6 0 -75.949495960 -0.000000008 0.000011507 0.000008542 8 7 0 -75.949495960 -0.000000001 0.000004298 0.000003419 9 8 0 -75.949495960 0.000000000 0.000001012 0.000000771 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9494959603 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1309.9 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1310.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9494959603 E(1)= 0.0 E(2)= -0.2862413721 E(MP2)= -76.2357373323 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1310.5 ( 21.8 MIN) TOTAL WALL CLOCK TIME= 1310.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1312.3 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1312.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000109157 0.0000920010 0.2885516973 2 1.0 -1.7893174367 -0.0006883320 -1.2060567775 3 1.0 1.7832273918 0.0006775500 -1.2012228696 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1312.3 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1312.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098257 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1312.9 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1313.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.954183152 -75.954183152 0.006924592 0.007630796 2 1 0 -75.954640201 -0.000457050 0.005049576 0.002391281 3 2 0 -75.954695945 -0.000055743 0.001242956 0.001302539 4 3 0 -75.954710052 -0.000014107 0.000339469 0.000447809 5 4 0 -75.954711951 -0.000001899 0.000247522 0.000171049 6 5 0 -75.954712264 -0.000000313 0.000017638 0.000023943 7 6 0 -75.954712268 -0.000000004 0.000009907 0.000007719 8 7 0 -75.954712269 -0.000000001 0.000002442 0.000001856 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9547122686 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1313.9 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1314.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9547122686 E(1)= 0.0 E(2)= -0.2840262788 E(MP2)= -76.2387385474 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1314.5 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1314.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1316.2 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1316.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001254325 0.0000628724 0.2751436849 2 1.0 -1.8704718262 -0.0006457921 -1.1007097798 3 1.0 1.8645902149 0.0006353906 -1.0960386643 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1316.2 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1316.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2091258 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1316.7 ( 21.9 MIN) TOTAL WALL CLOCK TIME= 1316.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.954938883 -75.954938883 0.008052640 0.006276179 2 1 0 -75.955332795 -0.000393912 0.004655774 0.001782301 3 2 0 -75.955377548 -0.000044753 0.001062276 0.000961418 4 3 0 -75.955383521 -0.000005973 0.000305092 0.000519182 5 4 0 -75.955385241 -0.000001719 0.000178098 0.000145371 6 5 0 -75.955385444 -0.000000204 0.000027907 0.000023384 7 6 0 -75.955385449 -0.000000004 0.000009519 0.000007548 8 7 0 -75.955385449 -0.000000001 0.000002247 0.000001592 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9553854492 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1317.7 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1318.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9553854492 E(1)= 0.0 E(2)= -0.2824583105 E(MP2)= -76.2378437597 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1318.3 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1318.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.72 TOTAL CPU TIME = 1320.0 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1320.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002617807 0.0000337439 0.2617356726 2 1.0 -1.9516262158 -0.0006032523 -0.9953627821 3 1.0 1.9459530380 0.0005932312 -0.9908544591 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1320.0 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1320.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2080151 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1320.6 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1320.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.951093288 -75.951093288 0.008674463 0.006993932 2 1 0 -75.951450499 -0.000357210 0.004026164 0.001934902 3 2 0 -75.951490721 -0.000040223 0.000602674 0.000604954 4 3 0 -75.951494412 -0.000003691 0.000416129 0.000233504 5 4 0 -75.951495304 -0.000000892 0.000112661 0.000073387 6 5 0 -75.951495337 -0.000000033 0.000028963 0.000020486 7 6 0 -75.951495339 -0.000000003 0.000010968 0.000014371 8 7 0 -75.951495340 -0.000000001 0.000002749 0.000001678 9 8 0 -75.951495340 0.000000000 0.000000851 0.000000506 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9514953402 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1321.7 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1321.9 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9514953402 E(1)= 0.0 E(2)= -0.2815561684 E(MP2)= -76.2330515086 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1322.3 ( 22.0 MIN) TOTAL WALL CLOCK TIME= 1322.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.71 TOTAL CPU TIME = 1324.0 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1324.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003981288 0.0000046153 0.2483276602 2 1.0 -2.0327806053 -0.0005607125 -0.8900157844 3 1.0 2.0273158612 0.0005510719 -0.8856702539 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1324.0 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1324.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2065360 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1324.5 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1324.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.942817905 -75.942817905 0.008696467 0.007782573 2 1 0 -75.943161224 -0.000343318 0.003495294 0.002138300 3 2 0 -75.943199713 -0.000038490 0.001064725 0.000929872 4 3 0 -75.943205215 -0.000005502 0.000428297 0.000503032 5 4 0 -75.943206820 -0.000001604 0.000231757 0.000155807 6 5 0 -75.943207000 -0.000000180 0.000028384 0.000020807 7 6 0 -75.943207005 -0.000000005 0.000008109 0.000007208 8 7 0 -75.943207006 -0.000000001 0.000001692 0.000001345 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9432070059 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 1325.5 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1325.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9432070059 E(1)= 0.0 E(2)= -0.2812798790 E(MP2)= -76.2244868849 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1326.1 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1326.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.70 TOTAL CPU TIME = 1327.8 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1328.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005344770 -0.0000245133 0.2349196478 2 1.0 -2.1139349949 -0.0005181727 -0.7846687867 3 1.0 2.1086786843 0.0005089125 -0.7804860486 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1327.8 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1328.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2047984 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1328.3 ( 22.1 MIN) TOTAL WALL CLOCK TIME= 1328.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.930435669 -75.930435669 0.008458713 0.008505177 2 1 0 -75.930785685 -0.000350016 0.003087770 0.002327438 3 2 0 -75.930827681 -0.000041996 0.001019553 0.001294553 4 3 0 -75.930838115 -0.000010434 0.000474703 0.000406898 5 4 0 -75.930839998 -0.000001883 0.000300672 0.000186701 6 5 0 -75.930840266 -0.000000268 0.000035008 0.000034757 7 6 0 -75.930840274 -0.000000008 0.000011225 0.000006736 8 7 0 -75.930840275 -0.000000001 0.000001642 0.000001452 9 8 0 -75.930840275 0.000000000 0.000000878 0.000000446 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9308402746 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1329.4 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1329.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9308402746 E(1)= 0.0 E(2)= -0.2815440769 E(MP2)= -76.2123843515 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1330.0 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1330.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.80 TOTAL CPU TIME = 1331.8 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1332.2 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006708252 -0.0000536418 0.2215116355 2 1.0 -2.1950893845 -0.0004756329 -0.6793217890 3 1.0 2.1900415074 0.0004667531 -0.6753018434 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1331.8 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1332.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2028858 136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1332.3 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1332.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.914394717 -75.914394717 0.008288603 0.009042698 2 1 0 -75.914768554 -0.000373837 0.002706099 0.002482598 3 2 0 -75.914821687 -0.000053132 0.000922589 0.001396886 4 3 0 -75.914836663 -0.000014976 0.000636898 0.000493187 5 4 0 -75.914839731 -0.000003068 0.000309641 0.000211146 6 5 0 -75.914840047 -0.000000316 0.000058826 0.000059639 7 6 0 -75.914840065 -0.000000018 0.000014370 0.000008489 8 7 0 -75.914840066 -0.000000001 0.000002495 0.000001994 9 8 0 -75.914840066 0.000000000 0.000000603 0.000000495 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9148400660 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1333.4 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1333.8 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9148400660 E(1)= 0.0 E(2)= -0.2822264375 E(MP2)= -76.1970665035 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1334.0 ( 22.2 MIN) TOTAL WALL CLOCK TIME= 1334.4 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.79 TOTAL CPU TIME = 1335.8 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1336.0 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 1 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0008071733 -0.0000827704 0.2081036231 2 1.0 -2.2762437740 -0.0004330931 -0.5739747914 3 1.0 2.2714043306 0.0004245937 -0.5701176381 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1335.8 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1336.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2008768 134 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1336.3 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1336.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.895238530 -75.895238530 0.008281952 0.009282315 2 1 0 -75.895648383 -0.000409853 0.002772341 0.002661744 3 2 0 -75.895720240 -0.000071856 0.000891079 0.001751994 4 3 0 -75.895740318 -0.000020078 0.000905877 0.000608564 5 4 0 -75.895745611 -0.000005293 0.000289376 0.000221143 6 5 0 -75.895745938 -0.000000328 0.000084015 0.000069478 7 6 0 -75.895745966 -0.000000028 0.000013460 0.000006800 8 7 0 -75.895745967 -0.000000001 0.000002968 0.000001547 9 8 0 -75.895745967 0.000000000 0.000000534 0.000000411 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8957459667 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.07 TOTAL CPU TIME = 1337.4 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1337.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8957459667 E(1)= 0.0 E(2)= -0.2831711467 E(MP2)= -76.1789171134 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1338.0 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1338.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.76 TOTAL CPU TIME = 1339.8 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1339.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007030671 0.0002235644 0.3493171103 2 1.0 -1.3096546220 -0.0007797470 -1.6820835111 3 1.0 1.3036107416 0.0007689886 -1.6772997340 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1339.8 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1340.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113369 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1340.3 ( 22.3 MIN) TOTAL WALL CLOCK TIME= 1340.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.845845847 -75.845845847 0.109693823 0.074665239 2 1 0 -75.898068519 -0.052222672 0.043716059 0.046111467 3 2 0 -75.908813057 -0.010744538 0.022912643 0.019774489 4 3 0 -75.912154899 -0.003341842 0.010720452 0.005283497 5 4 0 -75.912736103 -0.000581205 0.004718568 0.003173011 6 5 0 -75.912826248 -0.000090145 0.003181820 0.001407055 7 6 0 -75.912843489 -0.000017241 0.000494165 0.000332172 8 7 0 -75.912844357 -0.000000868 0.000132671 0.000069810 9 8 0 -75.912844411 -0.000000054 0.000022922 0.000016047 10 9 0 -75.912844414 -0.000000003 0.000014375 0.000005956 11 10 0 -75.912844415 0.000000000 0.000003722 0.000001983 12 11 0 -75.912844415 0.000000000 0.000000437 0.000000399 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9128444146 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1341.8 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1342.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9128444146 E(1)= 0.0 E(2)= -0.2923751624 E(MP2)= -76.2052195769 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1342.4 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1342.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 1344.2 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1344.6 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005667190 0.0001944359 0.3359090980 2 1.0 -1.3908090115 -0.0007372072 -1.5767365134 3 1.0 1.3849735647 0.0007268292 -1.5721155287 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1344.2 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1344.6 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112876 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1344.8 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1345.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.930448959 -75.930448959 0.009589990 0.014144315 2 1 0 -75.931782855 -0.001333896 0.010179810 0.005816984 3 2 0 -75.932156628 -0.000373773 0.002985676 0.004237445 4 3 0 -75.932241606 -0.000084978 0.001325510 0.001142272 5 4 0 -75.932254212 -0.000012607 0.000363338 0.000297566 6 5 0 -75.932254832 -0.000000619 0.000062692 0.000064209 7 6 0 -75.932254857 -0.000000025 0.000024687 0.000016558 8 7 0 -75.932254858 -0.000000002 0.000007621 0.000005442 9 8 0 -75.932254858 0.000000000 0.000001595 0.000001065 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9322548583 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1345.9 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1346.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9322548583 E(1)= 0.0 E(2)= -0.2907627184 E(MP2)= -76.2230175766 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1346.5 ( 22.4 MIN) TOTAL WALL CLOCK TIME= 1346.9 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1348.4 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1348.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004303708 0.0001653073 0.3225010856 2 1.0 -1.4719634011 -0.0006946674 -1.4713895157 3 1.0 1.4663363879 0.0006846698 -1.4669313235 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1348.4 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1348.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111163 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1348.9 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1349.1 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.948426259 -75.948426259 0.007921683 0.013187679 2 1 0 -75.949455353 -0.001029094 0.008020742 0.004817881 3 2 0 -75.949681651 -0.000226297 0.002314231 0.003337931 4 3 0 -75.949737021 -0.000055370 0.000955093 0.000856642 5 4 0 -75.949744810 -0.000007788 0.000337216 0.000269461 6 5 0 -75.949745351 -0.000000542 0.000049424 0.000057929 7 6 0 -75.949745369 -0.000000018 0.000017922 0.000012348 8 7 0 -75.949745370 -0.000000001 0.000006362 0.000004734 9 8 0 -75.949745370 0.000000000 0.000001329 0.000000992 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9497453699 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1350.0 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1350.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9497453699 E(1)= 0.0 E(2)= -0.2878988466 E(MP2)= -76.2376442166 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1350.6 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1350.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1352.5 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1352.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002940226 0.0001361787 0.3090930733 2 1.0 -1.5531177906 -0.0006521276 -1.3660425180 3 1.0 1.5476992110 0.0006425105 -1.3617471182 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1352.5 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1352.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108776 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1353.0 ( 22.5 MIN) TOTAL WALL CLOCK TIME= 1353.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.963048115 -75.963048115 0.006847850 0.011524976 2 1 0 -75.963850774 -0.000802659 0.006470285 0.004005937 3 2 0 -75.963986671 -0.000135897 0.001828397 0.002463514 4 3 0 -75.964022660 -0.000035988 0.000730100 0.000586359 5 4 0 -75.964027085 -0.000004425 0.000297555 0.000232611 6 5 0 -75.964027545 -0.000000460 0.000040996 0.000047409 7 6 0 -75.964027556 -0.000000011 0.000012426 0.000008893 8 7 0 -75.964027557 -0.000000001 0.000004767 0.000003784 9 8 0 -75.964027557 0.000000000 0.000001058 0.000000844 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9640275570 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1354.1 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1354.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9640275570 E(1)= 0.0 E(2)= -0.2848009742 E(MP2)= -76.2488285313 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1354.7 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1354.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1356.5 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1356.8 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001576745 0.0001070502 0.2956850609 2 1.0 -1.6342721802 -0.0006095878 -1.2606955203 3 1.0 1.6290620341 0.0006003511 -1.2565629130 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1356.5 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1356.8 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105559 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1357.0 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1357.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.973481546 -75.973481546 0.006136995 0.009594399 2 1 0 -75.974122713 -0.000641166 0.005412335 0.003225989 3 2 0 -75.974207233 -0.000084520 0.001442104 0.001683932 4 3 0 -75.974230375 -0.000023143 0.000487253 0.000376503 5 4 0 -75.974232814 -0.000002439 0.000260685 0.000184693 6 5 0 -75.974233169 -0.000000355 0.000031024 0.000033348 7 6 0 -75.974233175 -0.000000006 0.000009883 0.000006863 8 7 0 -75.974233175 0.000000000 0.000003163 0.000002696 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9742331752 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1358.0 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1358.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9742331752 E(1)= 0.0 E(2)= -0.2820196408 E(MP2)= -76.2562528160 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1358.6 ( 22.6 MIN) TOTAL WALL CLOCK TIME= 1358.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1360.3 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1360.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000213263 0.0000779216 0.2822770486 2 1.0 -1.7154265697 -0.0005670480 -1.1553485226 3 1.0 1.7104248572 0.0005581917 -1.1513787078 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1360.3 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1360.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100646 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1360.8 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1361.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.979241131 -75.979241131 0.007016313 0.007927119 2 1 0 -75.979771456 -0.000530325 0.005244240 0.002490627 3 2 0 -75.979830041 -0.000058585 0.001165188 0.001228401 4 3 0 -75.979843174 -0.000013134 0.000278461 0.000403435 5 4 0 -75.979844725 -0.000001550 0.000218465 0.000142391 6 5 0 -75.979844981 -0.000000256 0.000021559 0.000022835 7 6 0 -75.979844984 -0.000000003 0.000009105 0.000006228 8 7 0 -75.979844985 0.000000000 0.000001909 0.000001523 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9798449846 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1361.8 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1361.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9798449846 E(1)= 0.0 E(2)= -0.2798140909 E(MP2)= -76.2596590755 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1362.4 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1362.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1364.0 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1364.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001150219 0.0000487930 0.2688690362 2 1.0 -1.7965809593 -0.0005245081 -1.0500015249 3 1.0 1.7917876804 0.0005160324 -1.0461945025 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1364.0 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1364.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094591 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1364.6 ( 22.7 MIN) TOTAL WALL CLOCK TIME= 1364.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.980121641 -75.980121641 0.008500197 0.007596377 2 1 0 -75.980580762 -0.000459121 0.005013450 0.001962997 3 2 0 -75.980628824 -0.000048061 0.000953843 0.000885017 4 3 0 -75.980634056 -0.000005232 0.000291810 0.000477804 5 4 0 -75.980635532 -0.000001476 0.000150728 0.000125081 6 5 0 -75.980635695 -0.000000163 0.000029552 0.000025316 7 6 0 -75.980635700 -0.000000004 0.000007936 0.000007023 8 7 0 -75.980635700 0.000000000 0.000001808 0.000001443 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9806357001 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1365.6 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1365.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9806357001 E(1)= 0.0 E(2)= -0.2782843642 E(MP2)= -76.2589200643 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1366.2 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1366.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1367.8 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1368.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002513700 0.0000196645 0.2554610239 2 1.0 -1.8777353489 -0.0004819683 -0.9446545273 3 1.0 1.8731505035 0.0004738730 -0.9410102973 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1367.8 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1368.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2084831 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1368.3 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1368.6 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.976149546 -75.976149546 0.009503148 0.008403011 2 1 0 -75.976569069 -0.000419523 0.004463037 0.002205172 3 2 0 -75.976613373 -0.000044304 0.000617907 0.000565342 4 3 0 -75.976616717 -0.000003344 0.000397019 0.000245785 5 4 0 -75.976617460 -0.000000743 0.000080087 0.000074490 6 5 0 -75.976617494 -0.000000033 0.000039537 0.000047329 7 6 0 -75.976617503 -0.000000009 0.000005473 0.000005240 8 7 0 -75.976617503 0.000000000 0.000002062 0.000001837 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9766175031 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1369.3 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1369.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9766175031 E(1)= 0.0 E(2)= -0.2774436016 E(MP2)= -76.2540611047 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1369.9 ( 22.8 MIN) TOTAL WALL CLOCK TIME= 1370.2 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1371.5 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1371.8 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003877182 -0.0000094641 0.2420530115 2 1.0 -1.9588897384 -0.0004394285 -0.8393075296 3 1.0 1.9545133266 0.0004317136 -0.8358260920 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1371.5 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1371.8 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2071240 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1372.0 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1372.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.967540482 -75.967540482 0.009706985 0.009239385 2 1 0 -75.967947286 -0.000406805 0.003890708 0.002442796 3 2 0 -75.967991149 -0.000043863 0.001083937 0.000991583 4 3 0 -75.967996800 -0.000005651 0.000389507 0.000503593 5 4 0 -75.967998275 -0.000001475 0.000214803 0.000152242 6 5 0 -75.967998442 -0.000000166 0.000030521 0.000020408 7 6 0 -75.967998447 -0.000000006 0.000007955 0.000007657 8 7 0 -75.967998448 -0.000000001 0.000001366 0.000001169 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9679984477 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1373.0 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1373.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9679984477 E(1)= 0.0 E(2)= -0.2772493465 E(MP2)= -76.2452477943 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1373.6 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1373.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.69 TOTAL CPU TIME = 1375.3 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1375.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005240664 -0.0000385927 0.2286449991 2 1.0 -2.0400441280 -0.0003968887 -0.7339605319 3 1.0 2.0358761498 0.0003895542 -0.7306418868 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1375.3 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1375.7 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2057034 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1375.8 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1376.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.954664427 -75.954664427 0.009441606 0.009934177 2 1 0 -75.955082828 -0.000418401 0.003372835 0.002662916 3 2 0 -75.955132335 -0.000049507 0.001050207 0.001350703 4 3 0 -75.955143274 -0.000010939 0.000436668 0.000421045 5 4 0 -75.955145060 -0.000001786 0.000276909 0.000181691 6 5 0 -75.955145307 -0.000000247 0.000035200 0.000033021 7 6 0 -75.955145315 -0.000000008 0.000011097 0.000007494 8 7 0 -75.955145316 -0.000000001 0.000001586 0.000001469 9 8 0 -75.955145316 0.000000000 0.000000707 0.000000385 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9551453160 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1376.9 ( 22.9 MIN) TOTAL WALL CLOCK TIME= 1377.3 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9551453160 E(1)= 0.0 E(2)= -0.2776134272 E(MP2)= -76.2327587432 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1377.5 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1377.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.69 TOTAL CPU TIME = 1379.2 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1379.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006604145 -0.0000677212 0.2152369868 2 1.0 -2.1211985175 -0.0003543489 -0.6286135342 3 1.0 2.1172389729 0.0003473949 -0.6254576816 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1379.2 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1379.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2037630 136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1379.7 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1379.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.938016520 -75.938016520 0.009179092 0.010262702 2 1 0 -75.938467055 -0.000450534 0.002919463 0.002845729 3 2 0 -75.938530795 -0.000063740 0.000964697 0.001620321 4 3 0 -75.938546835 -0.000016040 0.000600064 0.000520415 5 4 0 -75.938549829 -0.000002993 0.000287998 0.000207908 6 5 0 -75.938550125 -0.000000296 0.000056618 0.000056420 7 6 0 -75.938550142 -0.000000017 0.000014388 0.000009194 8 7 0 -75.938550143 -0.000000001 0.000002429 0.000002047 9 8 0 -75.938550143 0.000000000 0.000000545 0.000000470 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9385501428 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 1380.8 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1381.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9385501428 E(1)= 0.0 E(2)= -0.2784072534 E(MP2)= -76.2169573963 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1381.4 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1381.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.79 TOTAL CPU TIME = 1383.2 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1383.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 2 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007967627 -0.0000968498 0.2018289744 2 1.0 -2.2023529071 -0.0003118091 -0.5232665365 3 1.0 2.1986017960 0.0003052355 -0.5202734763 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1383.2 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1383.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2017621 135 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1383.7 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1384.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.918186288 -75.918186288 0.009098517 0.009996792 2 1 0 -75.918683375 -0.000497087 0.003118323 0.002971603 3 2 0 -75.918770080 -0.000086705 0.001110177 0.002015930 4 3 0 -75.918792160 -0.000022080 0.000861347 0.000628290 5 4 0 -75.918797448 -0.000005288 0.000270214 0.000217030 6 5 0 -75.918797760 -0.000000312 0.000084977 0.000066178 7 6 0 -75.918797787 -0.000000027 0.000013798 0.000006500 8 7 0 -75.918797788 -0.000000001 0.000002631 0.000001638 9 8 0 -75.918797788 0.000000000 0.000000489 0.000000421 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9187977878 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 1384.8 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1385.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9187977878 E(1)= 0.0 E(2)= -0.2794676927 E(MP2)= -76.1982654805 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1385.4 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1385.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.77 TOTAL CPU TIME = 1387.2 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1387.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007134778 0.0002094850 0.3430424616 2 1.0 -1.2357637550 -0.0006584630 -1.6313752562 3 1.0 1.2308082071 0.0006496304 -1.6274555721 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1387.2 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1387.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113406 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1387.7 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1387.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.853647171 -75.853647171 0.128649749 0.084333366 2 1 0 -75.914792219 -0.061145048 0.054243677 0.052202704 3 2 0 -75.927855878 -0.013063659 0.026278703 0.021032157 4 3 0 -75.931251615 -0.003395736 0.011228198 0.006324329 5 4 0 -75.931778051 -0.000526436 0.003965623 0.002891561 6 5 0 -75.931858623 -0.000080573 0.003134320 0.001368686 7 6 0 -75.931875303 -0.000016680 0.000852087 0.000374757 8 7 0 -75.931876476 -0.000001173 0.000204295 0.000102534 9 8 0 -75.931876560 -0.000000084 0.000028711 0.000025216 10 9 0 -75.931876565 -0.000000005 0.000016117 0.000006605 11 10 0 -75.931876566 0.000000000 0.000006266 0.000002801 12 11 0 -75.931876566 0.000000000 0.000001471 0.000000622 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9318765656 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1389.2 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1389.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9318765656 E(1)= 0.0 E(2)= -0.2887782753 E(MP2)= -76.2206548409 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1389.8 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1390.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1391.7 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1392.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005771296 0.0001803565 0.3296344493 2 1.0 -1.3169181446 -0.0006159232 -1.5260282585 3 1.0 1.3121710302 0.0006074710 -1.5222713669 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1391.7 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1392.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112961 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1392.2 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1392.3 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.950641248 -75.950641248 0.010151253 0.015997033 2 1 0 -75.952181634 -0.001540386 0.010192418 0.006174227 3 2 0 -75.952569948 -0.000388314 0.003012028 0.004319737 4 3 0 -75.952652066 -0.000082119 0.001243634 0.001103990 5 4 0 -75.952663060 -0.000010994 0.000345345 0.000283820 6 5 0 -75.952663642 -0.000000582 0.000062988 0.000062674 7 6 0 -75.952663663 -0.000000022 0.000021240 0.000014322 8 7 0 -75.952663665 -0.000000001 0.000006587 0.000004868 9 8 0 -75.952663665 0.000000000 0.000001539 0.000000977 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9526636646 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1393.3 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1393.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9526636646 E(1)= 0.0 E(2)= -0.2869074441 E(MP2)= -76.2395711088 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1393.9 ( 23.2 MIN) TOTAL WALL CLOCK TIME= 1394.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 1395.8 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1396.2 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004407814 0.0001512279 0.3162264369 2 1.0 -1.3980725341 -0.0005733834 -1.4206812608 3 1.0 1.3935338533 0.0005653116 -1.4170871617 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1395.8 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1396.2 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111738 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1396.3 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1396.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.969837577 -75.969837577 0.008092719 0.014269322 2 1 0 -75.971030996 -0.001193419 0.008034154 0.005238927 3 2 0 -75.971266229 -0.000235233 0.002307350 0.003335909 4 3 0 -75.971319623 -0.000053394 0.000932845 0.000789350 5 4 0 -75.971326215 -0.000006592 0.000314428 0.000251113 6 5 0 -75.971326715 -0.000000500 0.000049593 0.000055910 7 6 0 -75.971326730 -0.000000015 0.000014729 0.000010138 8 7 0 -75.971326731 -0.000000001 0.000005110 0.000004000 9 8 0 -75.971326731 0.000000000 0.000001233 0.000000861 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9713267306 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1397.4 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1397.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9713267306 E(1)= 0.0 E(2)= -0.2838978643 E(MP2)= -76.2552245949 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1398.1 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1398.4 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1399.8 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1400.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003044333 0.0001220993 0.3028184246 2 1.0 -1.4792269237 -0.0005308436 -1.3153342631 3 1.0 1.4748966765 0.0005231522 -1.3119029564 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1399.8 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1400.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109358 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1400.3 ( 23.3 MIN) TOTAL WALL CLOCK TIME= 1400.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.985414865 -75.985414865 0.006854691 0.011880897 2 1 0 -75.986347713 -0.000932848 0.006485207 0.004298486 3 2 0 -75.986489052 -0.000141339 0.001826032 0.002416947 4 3 0 -75.986523666 -0.000034614 0.000656767 0.000508571 5 4 0 -75.986527286 -0.000003620 0.000266894 0.000206780 6 5 0 -75.986527691 -0.000000405 0.000041776 0.000044059 7 6 0 -75.986527699 -0.000000009 0.000013223 0.000007222 8 7 0 -75.986527700 -0.000000001 0.000003548 0.000003020 9 8 0 -75.986527700 0.000000000 0.000000961 0.000000687 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9865276998 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1401.4 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1401.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9865276998 E(1)= 0.0 E(2)= -0.2807267763 E(MP2)= -76.2672544761 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1402.0 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1402.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1403.6 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1403.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001680851 0.0000929708 0.2894104122 2 1.0 -1.5603813133 -0.0004883038 -1.2099872655 3 1.0 1.5562594996 0.0004809929 -1.2067187512 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1403.6 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1403.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106322 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1404.2 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1404.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996518189 -75.996518189 0.006134411 0.009761480 2 1 0 -75.997263958 -0.000745769 0.005440417 0.003400913 3 2 0 -75.997352099 -0.000088142 0.001465617 0.001674120 4 3 0 -75.997374216 -0.000022117 0.000418751 0.000336839 5 4 0 -75.997376154 -0.000001937 0.000241348 0.000154920 6 5 0 -75.997376448 -0.000000295 0.000033596 0.000029948 7 6 0 -75.997376453 -0.000000004 0.000011569 0.000005328 8 7 0 -75.997376453 0.000000000 0.000002187 0.000002032 9 8 0 -75.997376453 0.000000000 0.000000796 0.000000498 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9973764530 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1405.3 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1405.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9973764530 E(1)= 0.0 E(2)= -0.2779225593 E(MP2)= -76.2752990123 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1405.9 ( 23.4 MIN) TOTAL WALL CLOCK TIME= 1406.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1407.5 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1407.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000317369 0.0000638422 0.2760023999 2 1.0 -1.6415357028 -0.0004457639 -1.1046402678 3 1.0 1.6376223227 0.0004388335 -1.1015345459 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1407.5 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1407.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101982 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1408.0 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1408.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.002668542 -76.002668542 0.007046583 0.008125360 2 1 0 -76.003286108 -0.000617566 0.005402573 0.002565715 3 2 0 -76.003347920 -0.000061812 0.001231746 0.001298566 4 3 0 -76.003360142 -0.000012222 0.000236397 0.000360647 5 4 0 -76.003361404 -0.000001262 0.000189829 0.000120661 6 5 0 -76.003361609 -0.000000205 0.000025279 0.000021407 7 6 0 -76.003361612 -0.000000003 0.000010921 0.000004943 8 7 0 -76.003361612 0.000000000 0.000001466 0.000001265 9 8 0 -76.003361612 0.000000000 0.000000662 0.000000375 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0033616124 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1409.2 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1409.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0033616124 E(1)= 0.0 E(2)= -0.2757333497 E(MP2)= -76.2790949622 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1409.8 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1409.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1411.4 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1411.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001046113 0.0000347136 0.2625943875 2 1.0 -1.7226900924 -0.0004032241 -0.9992932701 3 1.0 1.7189851458 0.0003966741 -0.9963503407 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1411.4 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1411.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2096116 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1411.9 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1412.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.003690846 -76.003690846 0.008873936 0.008972650 2 1 0 -76.004227441 -0.000536595 0.005341261 0.002202186 3 2 0 -76.004279288 -0.000051847 0.001031576 0.000798123 4 3 0 -76.004283811 -0.000004524 0.000291737 0.000483573 5 4 0 -76.004285067 -0.000001256 0.000124467 0.000105229 6 5 0 -76.004285194 -0.000000127 0.000029660 0.000026952 7 6 0 -76.004285198 -0.000000004 0.000009484 0.000007327 8 7 0 -76.004285199 0.000000000 0.000001312 0.000001242 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0042851988 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 1412.9 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1413.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0042851988 E(1)= 0.0 E(2)= -0.2742514018 E(MP2)= -76.2785366006 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1413.5 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1413.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1415.1 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1415.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002409594 0.0000055851 0.2491863752 2 1.0 -1.8038444819 -0.0003606843 -0.8939462724 3 1.0 1.8003479690 0.0003545148 -0.8911661355 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1415.1 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1415.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2087085 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1415.6 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1416.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.999658482 -75.999658482 0.010313312 0.009840248 2 1 0 -76.000152224 -0.000493743 0.004918542 0.002496187 3 2 0 -76.000201285 -0.000049060 0.000658595 0.000516737 4 3 0 -76.000204317 -0.000003032 0.000372439 0.000249242 5 4 0 -76.000204929 -0.000000612 0.000094950 0.000097618 6 5 0 -76.000204991 -0.000000062 0.000033368 0.000041449 7 6 0 -76.000204998 -0.000000007 0.000010001 0.000008851 8 7 0 -76.000204999 0.000000000 0.000001734 0.000001702 9 8 0 -76.000204999 0.000000000 0.000000634 0.000000345 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0002049985 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1416.7 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1417.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0002049985 E(1)= 0.0 E(2)= -0.2734838670 E(MP2)= -76.2736888655 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1417.3 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1417.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1418.9 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1419.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003773076 -0.0000235435 0.2357783628 2 1.0 -1.8849988715 -0.0003181445 -0.7885992747 3 1.0 1.8817107921 0.0003123554 -0.7859819302 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1418.9 ( 23.6 MIN) TOTAL WALL CLOCK TIME= 1419.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2074926 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1419.5 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1419.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.990840727 -75.990840727 0.010772278 0.010575248 2 1 0 -75.991323528 -0.000482801 0.004328288 0.002773556 3 2 0 -75.991373688 -0.000050160 0.001202568 0.001053835 4 3 0 -75.991379577 -0.000005888 0.000403717 0.000500664 5 4 0 -75.991380928 -0.000001352 0.000194982 0.000146373 6 5 0 -75.991381081 -0.000000153 0.000032336 0.000022432 7 6 0 -75.991381087 -0.000000006 0.000008168 0.000007996 8 7 0 -75.991381088 -0.000000001 0.000001318 0.000001278 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9913810877 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 1420.4 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1420.8 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9913810877 E(1)= 0.0 E(2)= -0.2733856222 E(MP2)= -76.2647667099 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1421.0 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1421.4 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1422.6 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1422.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005136558 -0.0000526721 0.2223703504 2 1.0 -1.9661532610 -0.0002756047 -0.6832522770 3 1.0 1.9630736152 0.0002701960 -0.6807977250 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1422.6 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1422.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2061889 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1423.2 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1423.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.977657216 -75.977657216 0.010485244 0.010990365 2 1 0 -75.978157764 -0.000500548 0.003679091 0.003028298 3 2 0 -75.978216048 -0.000058285 0.001141220 0.001399377 4 3 0 -75.978227551 -0.000011503 0.000394664 0.000397904 5 4 0 -75.978229237 -0.000001686 0.000252139 0.000175586 6 5 0 -75.978229465 -0.000000228 0.000035484 0.000035539 7 6 0 -75.978229473 -0.000000008 0.000011489 0.000007901 8 7 0 -75.978229473 -0.000000001 0.000001526 0.000001485 9 8 0 -75.978229473 0.000000000 0.000000541 0.000000350 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9782294732 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1424.2 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1424.6 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9782294732 E(1)= 0.0 E(2)= -0.2738661036 E(MP2)= -76.2520955768 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1424.9 ( 23.7 MIN) TOTAL WALL CLOCK TIME= 1425.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 1426.4 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1426.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006500039 -0.0000818006 0.2089623381 2 1.0 -2.0473076506 -0.0002330649 -0.5779052793 3 1.0 2.0444364383 0.0002280366 -0.5756135197 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1426.4 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1426.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2042990 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1426.9 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1427.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.960644856 -75.960644856 0.010099476 0.010772663 2 1 0 -75.961187650 -0.000542794 0.003297203 0.003243556 3 2 0 -75.961263726 -0.000076077 0.001077943 0.001795617 4 3 0 -75.961280854 -0.000017128 0.000558495 0.000490722 5 4 0 -75.961283753 -0.000002899 0.000266276 0.000203747 6 5 0 -75.961284032 -0.000000279 0.000057086 0.000053221 7 6 0 -75.961284049 -0.000000017 0.000015343 0.000008900 8 7 0 -75.961284050 -0.000000001 0.000002391 0.000002063 9 8 0 -75.961284050 0.000000000 0.000000480 0.000000444 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9612840495 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1428.0 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1428.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9612840495 E(1)= 0.0 E(2)= -0.2747918256 E(MP2)= -76.2360758752 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1428.6 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1428.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.67 TOTAL CPU TIME = 1430.3 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1430.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 3 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007863521 -0.0001109292 0.1955543257 2 1.0 -2.1284620402 -0.0001905251 -0.4725582816 3 1.0 2.1257992615 0.0001858773 -0.4704293145 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1430.3 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1430.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2020396 135 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1430.8 ( 23.8 MIN) TOTAL WALL CLOCK TIME= 1431.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.940428069 -75.940428069 0.009917283 0.009955127 2 1 0 -75.941029974 -0.000601905 0.003577417 0.003395202 3 2 0 -75.941133887 -0.000103913 0.001376060 0.002114657 4 3 0 -75.941157979 -0.000024091 0.000889848 0.000585380 5 4 0 -75.941163200 -0.000005222 0.000266795 0.000212080 6 5 0 -75.941163501 -0.000000301 0.000086186 0.000065753 7 6 0 -75.941163528 -0.000000027 0.000014462 0.000006877 8 7 0 -75.941163529 -0.000000001 0.000002630 0.000001704 9 8 0 -75.941163529 0.000000000 0.000000446 0.000000386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9411635291 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.07 TOTAL CPU TIME = 1431.9 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1432.3 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9411635291 E(1)= 0.0 E(2)= -0.2759933689 E(MP2)= -76.2171568980 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1432.5 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1432.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.65 TOTAL CPU TIME = 1434.2 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1434.6 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007238884 0.0001954056 0.3367678129 2 1.0 -1.1618728881 -0.0005371790 -1.5806670014 3 1.0 1.1580056725 0.0005302721 -1.5776114103 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1434.2 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1434.6 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113359 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1434.7 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1434.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.857121546 -75.857121546 0.148517689 0.095853483 2 1 0 -75.928081235 -0.070959690 0.083932296 0.059175288 3 2 0 -75.944668418 -0.016587183 0.033312844 0.023601834 4 3 0 -75.948245405 -0.003576987 0.012652804 0.007235109 5 4 0 -75.948724300 -0.000478896 0.002775175 0.002529217 6 5 0 -75.948793460 -0.000069160 0.002648643 0.001403049 7 6 0 -75.948807977 -0.000014517 0.000939701 0.000380844 8 7 0 -75.948809381 -0.000001404 0.000208404 0.000120229 9 8 0 -75.948809488 -0.000000107 0.000042833 0.000036298 10 9 0 -75.948809498 -0.000000010 0.000022576 0.000012323 11 10 0 -75.948809499 -0.000000001 0.000006573 0.000005541 12 11 0 -75.948809499 0.000000000 0.000002841 0.000001162 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9488094993 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1436.2 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1436.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9488094993 E(1)= 0.0 E(2)= -0.2852115462 E(MP2)= -76.2340210455 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1436.8 ( 23.9 MIN) TOTAL WALL CLOCK TIME= 1437.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.86 TOTAL CPU TIME = 1438.7 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1439.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005875402 0.0001662771 0.3233598006 2 1.0 -1.2430272777 -0.0004946392 -1.4753200037 3 1.0 1.2393684957 0.0004881128 -1.4724272051 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1438.7 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1439.0 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112680 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1439.2 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1439.4 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.968619466 -75.968619466 0.010704585 0.017430387 2 1 0 -75.970403514 -0.001784048 0.010285825 0.006625218 3 2 0 -75.970808783 -0.000405270 0.002955878 0.004326781 4 3 0 -75.970888375 -0.000079592 0.001228714 0.001028253 5 4 0 -75.970897949 -0.000009574 0.000334369 0.000268511 6 5 0 -75.970898493 -0.000000545 0.000063549 0.000059901 7 6 0 -75.970898512 -0.000000019 0.000018145 0.000012085 8 7 0 -75.970898513 -0.000000001 0.000005521 0.000004220 9 8 0 -75.970898513 0.000000000 0.000001381 0.000000842 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9708985131 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1440.3 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1440.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9708985131 E(1)= 0.0 E(2)= -0.2831278864 E(MP2)= -76.2540263995 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1440.9 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1441.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.73 TOTAL CPU TIME = 1442.6 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1442.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004511920 0.0001371485 0.3099517882 2 1.0 -1.3241816672 -0.0004520994 -1.3699730060 3 1.0 1.3207313188 0.0004459534 -1.3672429998 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1442.7 ( 24.0 MIN) TOTAL WALL CLOCK TIME= 1442.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111621 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1443.2 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1443.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.988929311 -75.988929311 0.008456141 0.014637787 2 1 0 -75.990318863 -0.001389552 0.008122074 0.005657786 3 2 0 -75.990564389 -0.000245526 0.002189987 0.003241759 4 3 0 -75.990616119 -0.000051730 0.000907556 0.000692972 5 4 0 -75.990621668 -0.000005549 0.000293331 0.000230634 6 5 0 -75.990622126 -0.000000458 0.000050409 0.000052087 7 6 0 -75.990622138 -0.000000012 0.000016254 0.000008063 8 7 0 -75.990622139 -0.000000001 0.000003942 0.000003251 9 8 0 -75.990622139 0.000000000 0.000001029 0.000000708 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9906221388 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1444.3 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1444.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9906221388 E(1)= 0.0 E(2)= -0.2799974412 E(MP2)= -76.2706195800 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1444.9 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1445.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1446.5 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1446.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003148439 0.0001080199 0.2965437759 2 1.0 -1.4053360568 -0.0004095596 -1.2646260083 3 1.0 1.4020941419 0.0004037940 -1.2620587946 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1446.5 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1446.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109267 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1447.0 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1447.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.005344890 -76.005344890 0.006865361 0.011911042 2 1 0 -76.006434615 -0.001089725 0.006561851 0.004576114 3 2 0 -76.006582189 -0.000147574 0.001710922 0.002348221 4 3 0 -76.006615637 -0.000033448 0.000654085 0.000440521 5 4 0 -76.006618564 -0.000002927 0.000258471 0.000179611 6 5 0 -76.006618915 -0.000000351 0.000040597 0.000039655 7 6 0 -76.006618921 -0.000000007 0.000015119 0.000006730 8 7 0 -76.006618922 0.000000000 0.000002970 0.000002301 9 8 0 -76.006618922 0.000000000 0.000000778 0.000000572 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0066189216 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1448.2 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1448.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0066189216 E(1)= 0.0 E(2)= -0.2767648635 E(MP2)= -76.2833837851 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1448.8 ( 24.1 MIN) TOTAL WALL CLOCK TIME= 1449.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1450.4 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1450.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001784957 0.0000788914 0.2831357635 2 1.0 -1.4864904463 -0.0003670197 -1.1592790106 3 1.0 1.4834569650 0.0003616346 -1.1568745893 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1450.4 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1450.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106068 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1450.9 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1451.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.017016173 -76.017016173 0.006146166 0.009855334 2 1 0 -76.017888745 -0.000872572 0.005514330 0.003553761 3 2 0 -76.017981135 -0.000092390 0.001395800 0.001769785 4 3 0 -76.018002329 -0.000021194 0.000432264 0.000317010 5 4 0 -76.018003842 -0.000001513 0.000225481 0.000126697 6 5 0 -76.018004081 -0.000000239 0.000034784 0.000026546 7 6 0 -76.018004084 -0.000000003 0.000013852 0.000005263 8 7 0 -76.018004085 0.000000000 0.000001952 0.000001454 9 8 0 -76.018004085 0.000000000 0.000000698 0.000000377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0180040847 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1452.0 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1452.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0180040847 E(1)= 0.0 E(2)= -0.2739436652 E(MP2)= -76.2919477499 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1452.6 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1452.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1454.2 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1454.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000421475 0.0000497628 0.2697277512 2 1.0 -1.5676448359 -0.0003244799 -1.0539320129 3 1.0 1.5648197882 0.0003194753 -1.0516903841 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1454.2 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1454.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101397 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1454.8 ( 24.2 MIN) TOTAL WALL CLOCK TIME= 1455.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023497732 -76.023497732 0.007071224 0.008875337 2 1 0 -76.024221292 -0.000723559 0.005530427 0.002616997 3 2 0 -76.024286893 -0.000065602 0.001238910 0.001311713 4 3 0 -76.024298256 -0.000011362 0.000201252 0.000361983 5 4 0 -76.024299283 -0.000001028 0.000171390 0.000116411 6 5 0 -76.024299443 -0.000000159 0.000026859 0.000021604 7 6 0 -76.024299446 -0.000000003 0.000012356 0.000005439 8 7 0 -76.024299446 0.000000000 0.000002415 0.000001053 9 8 0 -76.024299446 0.000000000 0.000000557 0.000000289 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0242994460 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1455.9 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1456.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0242994460 E(1)= 0.0 E(2)= -0.2717765997 E(MP2)= -76.2960760457 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1456.5 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1456.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1458.1 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1458.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000942006 0.0000206342 0.2563197388 2 1.0 -1.6487992255 -0.0002819401 -0.9485850152 3 1.0 1.6461826113 0.0002773159 -0.9465061789 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1458.1 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1458.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094919 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1458.6 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1458.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024668861 -76.024668861 0.009209585 0.010062310 2 1 0 -76.025299525 -0.000630664 0.005617249 0.002446698 3 2 0 -76.025355763 -0.000056237 0.001106421 0.000701088 4 3 0 -76.025359632 -0.000003869 0.000286156 0.000479168 5 4 0 -76.025360686 -0.000001054 0.000102476 0.000095265 6 5 0 -76.025360782 -0.000000096 0.000031745 0.000027362 7 6 0 -76.025360786 -0.000000004 0.000011017 0.000007379 8 7 0 -76.025360786 0.000000000 0.000002056 0.000001092 9 8 0 -76.025360786 0.000000000 0.000000563 0.000000264 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0253607858 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1459.7 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1459.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0253607858 E(1)= 0.0 E(2)= -0.2703517029 E(MP2)= -76.2957124887 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1460.3 ( 24.3 MIN) TOTAL WALL CLOCK TIME= 1460.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1461.9 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1462.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002305488 -0.0000084943 0.2429117264 2 1.0 -1.7299536150 -0.0002394003 -0.8432380175 3 1.0 1.7275454344 0.0002351565 -0.8413219736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1461.9 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1462.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2085961 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1462.5 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1462.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020668242 -76.020668242 0.011090799 0.010868117 2 1 0 -76.021251969 -0.000583728 0.005358938 0.002800505 3 2 0 -76.021306533 -0.000054563 0.000804779 0.000460232 4 3 0 -76.021309295 -0.000002763 0.000356275 0.000240894 5 4 0 -76.021309832 -0.000000537 0.000110762 0.000093290 6 5 0 -76.021309898 -0.000000066 0.000038149 0.000028024 7 6 0 -76.021309902 -0.000000004 0.000008982 0.000007369 8 7 0 -76.021309902 0.000000000 0.000001656 0.000001091 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0213099022 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1463.5 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1463.7 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0213099022 E(1)= 0.0 E(2)= -0.2696702878 E(MP2)= -76.2909801900 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1464.1 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1464.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1465.6 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1465.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003668970 -0.0000376229 0.2295037141 2 1.0 -1.8111080046 -0.0001968605 -0.7378910198 3 1.0 1.8089082575 0.0001929972 -0.7361377684 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1465.6 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1465.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2076654 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1466.2 ( 24.4 MIN) TOTAL WALL CLOCK TIME= 1466.6 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.011828677 -76.011828677 0.011855502 0.011318697 2 1 0 -76.012403534 -0.000574857 0.004782681 0.003119816 3 2 0 -76.012460934 -0.000057400 0.001354621 0.001107570 4 3 0 -76.012467106 -0.000006172 0.000409391 0.000490611 5 4 0 -76.012468335 -0.000001228 0.000171490 0.000136389 6 5 0 -76.012468472 -0.000000138 0.000033569 0.000022126 7 6 0 -76.012468478 -0.000000006 0.000008445 0.000008147 8 7 0 -76.012468479 -0.000000001 0.000001501 0.000001393 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0124684786 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1467.2 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1467.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0124684786 E(1)= 0.0 E(2)= -0.2696823658 E(MP2)= -76.2821508444 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1467.8 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1468.2 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1469.4 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1469.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005032451 -0.0000667515 0.2160957017 2 1.0 -1.8922623941 -0.0001543207 -0.6325440222 3 1.0 1.8902710807 0.0001508378 -0.6309535631 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1469.4 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1469.8 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2060488 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1469.9 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1470.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.998618119 -75.998618119 0.011558996 0.011387520 2 1 0 -75.999217971 -0.000599852 0.003982596 0.003410381 3 2 0 -75.999286180 -0.000068209 0.001313380 0.001434350 4 3 0 -75.999298237 -0.000012058 0.000345695 0.000389675 5 4 0 -75.999299807 -0.000001569 0.000225849 0.000167241 6 5 0 -75.999300014 -0.000000208 0.000035625 0.000034320 7 6 0 -75.999300022 -0.000000008 0.000012282 0.000008256 8 7 0 -75.999300023 -0.000000001 0.000001556 0.000001493 9 8 0 -75.999300023 0.000000000 0.000000465 0.000000299 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9993000229 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1471.0 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1471.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9993000229 E(1)= 0.0 E(2)= -0.2702953575 E(MP2)= -76.2695953804 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1471.6 ( 24.5 MIN) TOTAL WALL CLOCK TIME= 1471.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 1473.2 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1473.3 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006395933 -0.0000958800 0.2026876894 2 1.0 -1.9734167837 -0.0001117809 -0.5271970245 3 1.0 1.9716339038 0.0001086784 -0.5257693579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1473.2 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1473.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2032997 136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1473.7 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1473.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.981601728 -75.981601728 0.011024568 0.010897291 2 1 0 -75.982255726 -0.000653998 0.003695184 0.003662185 3 2 0 -75.982345561 -0.000089835 0.001316628 0.001871253 4 3 0 -75.982363711 -0.000018150 0.000559946 0.000459908 5 4 0 -75.982366475 -0.000002764 0.000244494 0.000197970 6 5 0 -75.982366738 -0.000000263 0.000058872 0.000051435 7 6 0 -75.982366754 -0.000000016 0.000016356 0.000007788 8 7 0 -75.982366755 -0.000000001 0.000002406 0.000002052 9 8 0 -75.982366755 0.000000000 0.000000447 0.000000393 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9823667553 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1474.8 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1474.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9823667553 E(1)= 0.0 E(2)= -0.2713720401 E(MP2)= -76.2537387954 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1475.4 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1475.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.54 TOTAL CPU TIME = 1476.9 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1477.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 4 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007759415 -0.0001250086 0.1892796770 2 1.0 -2.0545711732 -0.0000692411 -0.4218500268 3 1.0 2.0529967269 0.0000665190 -0.4205851527 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1476.9 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1477.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2021884 135 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1477.5 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1477.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.961416455 -75.961416455 0.010712335 0.009941665 2 1 0 -75.962144017 -0.000727562 0.004130820 0.003846322 3 2 0 -75.962266962 -0.000122945 0.001684014 0.002151396 4 3 0 -75.962292914 -0.000025952 0.001020787 0.000593886 5 4 0 -75.962297977 -0.000005063 0.000266349 0.000206556 6 5 0 -75.962298270 -0.000000293 0.000089242 0.000063124 7 6 0 -75.962298297 -0.000000027 0.000015484 0.000007280 8 7 0 -75.962298298 -0.000000001 0.000002715 0.000001764 9 8 0 -75.962298298 0.000000000 0.000000403 0.000000348 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9622982976 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.06 TOTAL CPU TIME = 1478.5 ( 24.6 MIN) TOTAL WALL CLOCK TIME= 1478.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9622982976 E(1)= 0.0 E(2)= -0.2727378122 E(MP2)= -76.2350361098 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1479.1 ( 24.7 MIN) TOTAL WALL CLOCK TIME= 1479.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.53 TOTAL CPU TIME = 1480.7 ( 24.7 MIN) TOTAL WALL CLOCK TIME= 1481.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007342990 0.0001813262 0.3304931642 2 1.0 -1.0879820212 -0.0004158950 -1.5299587465 3 1.0 1.0852031380 0.0004109139 -1.5277672485 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1480.7 ( 24.7 MIN) TOTAL WALL CLOCK TIME= 1481.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112564 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1481.2 ( 24.7 MIN) TOTAL WALL CLOCK TIME= 1481.6 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.855013040 -75.855013040 0.167374714 0.109383519 2 1 0 -75.936557304 -0.081544264 0.120567687 0.074800994 3 2 0 -75.958361711 -0.021804407 0.036563331 0.026400680 4 3 0 -75.962285975 -0.003924264 0.013682090 0.005389697 5 4 0 -75.962724082 -0.000438106 0.002714618 0.002285438 6 5 0 -75.962777248 -0.000053167 0.003770005 0.001040160 7 6 0 -75.962787343 -0.000010095 0.001135530 0.000442806 8 7 0 -75.962789196 -0.000001853 0.000233534 0.000111989 9 8 0 -75.962789343 -0.000000147 0.000043788 0.000042875 10 9 0 -75.962789354 -0.000000012 0.000022336 0.000015917 11 10 0 -75.962789355 -0.000000001 0.000008307 0.000009352 12 11 0 -75.962789356 0.000000000 0.000003851 0.000002903 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.5 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9627893555 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1482.7 ( 24.7 MIN) TOTAL WALL CLOCK TIME= 1482.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9627893555 E(1)= 0.0 E(2)= -0.2816765014 E(MP2)= -76.2444658569 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1483.3 ( 24.7 MIN) TOTAL WALL CLOCK TIME= 1483.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 13 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.85 TOTAL CPU TIME = 1485.1 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1485.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005979508 0.0001521976 0.3170851519 2 1.0 -1.1691364107 -0.0003733552 -1.4246117488 3 1.0 1.1665659611 0.0003687545 -1.4225830432 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1485.1 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1485.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111859 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1485.7 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1486.1 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.983449581 -75.983449581 0.011232560 0.017739206 2 1 0 -75.985520546 -0.002070965 0.010515216 0.007300051 3 2 0 -75.985944973 -0.000424427 0.002771387 0.004168643 4 3 0 -75.986022265 -0.000077292 0.001205391 0.000893634 5 4 0 -75.986030564 -0.000008299 0.000322289 0.000251725 6 5 0 -75.986031071 -0.000000507 0.000060450 0.000054890 7 6 0 -75.986031087 -0.000000016 0.000019042 0.000009927 8 7 0 -75.986031088 -0.000000001 0.000004647 0.000003534 9 8 0 -75.986031088 0.000000000 0.000001102 0.000000707 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9860310881 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1486.8 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1487.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9860310881 E(1)= 0.0 E(2)= -0.2794215004 E(MP2)= -76.2654525884 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1487.4 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1487.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1489.0 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1489.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004616027 0.0001230691 0.3036771395 2 1.0 -1.2502908003 -0.0003308154 -1.3192647511 3 1.0 1.2479287842 0.0003265951 -1.3173988380 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1489.0 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1489.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109944 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1489.5 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1489.9 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.004666224 -76.004666224 0.008808337 0.014500237 2 1 0 -76.006290405 -0.001624181 0.008334855 0.006056322 3 2 0 -76.006547584 -0.000257179 0.001923489 0.003106843 4 3 0 -76.006597884 -0.000050300 0.000861571 0.000588330 5 4 0 -76.006602510 -0.000004625 0.000319331 0.000208163 6 5 0 -76.006602924 -0.000000414 0.000048525 0.000046967 7 6 0 -76.006602934 -0.000000010 0.000016857 0.000007571 8 7 0 -76.006602934 0.000000000 0.000004208 0.000002533 9 8 0 -76.006602934 0.000000000 0.000000741 0.000000610 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0066029344 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1490.7 ( 24.8 MIN) TOTAL WALL CLOCK TIME= 1490.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0066029344 E(1)= 0.0 E(2)= -0.2761944430 E(MP2)= -76.2827973774 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1491.3 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1491.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1492.9 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1493.1 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003252545 0.0000939405 0.2902691272 2 1.0 -1.3314451899 -0.0002882755 -1.2139177534 3 1.0 1.3292916074 0.0002844358 -1.2122146328 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1492.9 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1493.1 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107568 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1493.4 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1493.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.021695292 -76.021695292 0.006931948 0.013457467 2 1 0 -76.022975720 -0.001280428 0.006762144 0.004827990 3 2 0 -76.023130489 -0.000154769 0.001433132 0.002300776 4 3 0 -76.023162938 -0.000032448 0.000624038 0.000415681 5 4 0 -76.023165265 -0.000002327 0.000307881 0.000151378 6 5 0 -76.023165562 -0.000000297 0.000037515 0.000035086 7 6 0 -76.023165567 -0.000000005 0.000015748 0.000006208 8 7 0 -76.023165567 0.000000000 0.000003441 0.000001669 9 8 0 -76.023165567 0.000000000 0.000000535 0.000000439 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0231655669 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1494.5 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1494.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0231655669 E(1)= 0.0 E(2)= -0.2729127806 E(MP2)= -76.2960783476 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1495.1 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1495.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1496.7 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1497.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001889063 0.0000648120 0.2768611148 2 1.0 -1.4125995794 -0.0002457357 -1.1085707557 3 1.0 1.4106544305 0.0002422764 -1.1070304275 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1496.7 ( 24.9 MIN) TOTAL WALL CLOCK TIME= 1497.0 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2103868 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1497.3 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1497.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.033737334 -76.033737334 0.006590850 0.012209335 2 1 0 -76.034766314 -0.001028980 0.005697608 0.003682818 3 2 0 -76.034863834 -0.000097520 0.001179101 0.001691713 4 3 0 -76.034884195 -0.000020361 0.000442629 0.000290639 5 4 0 -76.034885355 -0.000001161 0.000280716 0.000116822 6 5 0 -76.034885542 -0.000000187 0.000033498 0.000023739 7 6 0 -76.034885545 -0.000000002 0.000015457 0.000005289 8 7 0 -76.034885545 0.000000000 0.000002545 0.000000994 9 8 0 -76.034885545 0.000000000 0.000000514 0.000000273 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0348855452 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1498.4 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1498.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0348855452 E(1)= 0.0 E(2)= -0.2700808184 E(MP2)= -76.3049663635 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1499.0 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1499.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1500.6 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1500.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000525582 0.0000356834 0.2634531025 2 1.0 -1.4937539690 -0.0002031959 -1.0032237581 3 1.0 1.4920172536 0.0002001170 -1.0018462223 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1500.6 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1500.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098386 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1501.1 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1501.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.040426138 -76.040426138 0.007627030 0.010246919 2 1 0 -76.041281741 -0.000855604 0.005640005 0.002652904 3 2 0 -76.041352010 -0.000070269 0.001143436 0.001248554 4 3 0 -76.041362580 -0.000010570 0.000253005 0.000372990 5 4 0 -76.041363426 -0.000000845 0.000218889 0.000109625 6 5 0 -76.041363544 -0.000000118 0.000024591 0.000021668 7 6 0 -76.041363547 -0.000000004 0.000013583 0.000005885 8 7 0 -76.041363548 0.000000000 0.000004156 0.000000880 9 8 0 -76.041363548 0.000000000 0.000000515 0.000000221 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0413635476 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1502.2 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1502.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0413635476 E(1)= 0.0 E(2)= -0.2679411205 E(MP2)= -76.3093046681 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1502.8 ( 25.0 MIN) TOTAL WALL CLOCK TIME= 1503.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1504.4 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1504.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000837900 0.0000065548 0.2500450901 2 1.0 -1.5749083585 -0.0001606561 -0.8978767604 3 1.0 1.5733800767 0.0001579577 -0.8966620170 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1504.4 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1504.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2090440 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1505.0 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1505.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041734610 -76.041734610 0.009688722 0.010818856 2 1 0 -76.042482773 -0.000748163 0.005831492 0.002694973 3 2 0 -76.042544207 -0.000061434 0.001146817 0.000595018 4 3 0 -76.042547517 -0.000003310 0.000275154 0.000463193 5 4 0 -76.042548390 -0.000000874 0.000117630 0.000086754 6 5 0 -76.042548459 -0.000000069 0.000030309 0.000025917 7 6 0 -76.042548463 -0.000000004 0.000011697 0.000007099 8 7 0 -76.042548463 0.000000000 0.000003298 0.000001053 9 8 0 -76.042548463 0.000000000 0.000000456 0.000000259 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0425484633 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1506.1 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1506.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0425484633 E(1)= 0.0 E(2)= -0.2665814518 E(MP2)= -76.3091299152 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1506.7 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1506.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1508.3 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1508.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002201382 -0.0000225737 0.2366370777 2 1.0 -1.6560627481 -0.0001181163 -0.7925297627 3 1.0 1.6547428999 0.0001157983 -0.7914778118 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1508.3 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1508.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2081123 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1508.8 ( 25.1 MIN) TOTAL WALL CLOCK TIME= 1509.1 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.037893029 -76.037893029 0.011861132 0.011345423 2 1 0 -76.038588550 -0.000695521 0.005741251 0.003106692 3 2 0 -76.038649423 -0.000060873 0.000979302 0.000503651 4 3 0 -76.038651963 -0.000002540 0.000395792 0.000254019 5 4 0 -76.038652454 -0.000000491 0.000112532 0.000078739 6 5 0 -76.038652503 -0.000000048 0.000040101 0.000020688 7 6 0 -76.038652506 -0.000000003 0.000006086 0.000005137 8 7 0 -76.038652506 0.000000000 0.000001567 0.000001013 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0386525065 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1509.8 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1510.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0386525065 E(1)= 0.0 E(2)= -0.2659977540 E(MP2)= -76.3046502604 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1510.4 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1510.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1512.0 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1512.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003564863 -0.0000517023 0.2232290654 2 1.0 -1.7372171376 -0.0000755765 -0.6871827650 3 1.0 1.7361057230 0.0000736389 -0.6862936066 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1512.0 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1512.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2066621 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1512.5 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1512.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.029306724 -76.029306724 0.012917903 0.011532254 2 1 0 -76.029994912 -0.000688187 0.005206818 0.003461171 3 2 0 -76.030060433 -0.000065521 0.001528680 0.001140855 4 3 0 -76.030066850 -0.000006417 0.000405104 0.000472700 5 4 0 -76.030067957 -0.000001107 0.000145486 0.000121777 6 5 0 -76.030068075 -0.000000119 0.000034223 0.000019463 7 6 0 -76.030068081 -0.000000006 0.000008763 0.000007994 8 7 0 -76.030068082 0.000000000 0.000002043 0.000001508 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0300680819 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 1513.5 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1513.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0300680819 E(1)= 0.0 E(2)= -0.2661333710 E(MP2)= -76.2962014529 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1514.1 ( 25.2 MIN) TOTAL WALL CLOCK TIME= 1514.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1515.7 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1515.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004928345 -0.0000808309 0.2098210530 2 1.0 -1.8183715272 -0.0000330367 -0.5818357673 3 1.0 1.8174685461 0.0000314795 -0.5811094013 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1515.7 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1515.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2049971 137 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1516.2 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1516.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.016482114 -76.016482114 0.012604782 0.011487528 2 1 0 -76.017203132 -0.000721018 0.004561248 0.003785553 3 2 0 -76.017282161 -0.000079029 0.001513833 0.001451359 4 3 0 -76.017294681 -0.000012521 0.000287433 0.000388850 5 4 0 -76.017296113 -0.000001431 0.000198621 0.000155901 6 5 0 -76.017296299 -0.000000186 0.000035926 0.000030280 7 6 0 -76.017296307 -0.000000008 0.000013153 0.000008401 8 7 0 -76.017296307 -0.000000001 0.000001801 0.000001483 9 8 0 -76.017296307 0.000000000 0.000000437 0.000000272 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0172963072 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1517.3 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1517.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0172963072 E(1)= 0.0 E(2)= -0.2668925267 E(MP2)= -76.2841888339 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1517.9 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1518.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 1519.4 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1519.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006291827 -0.0001099594 0.1964130407 2 1.0 -1.8995259168 0.0000095031 -0.4764887696 3 1.0 1.8988313692 -0.0000106798 -0.4759251961 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1519.4 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1519.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2033543 136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1520.0 ( 25.3 MIN) TOTAL WALL CLOCK TIME= 1520.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.999985061 -75.999985061 0.011898897 0.010972754 2 1 0 -76.000773679 -0.000788618 0.004225983 0.004078443 3 2 0 -76.000878167 -0.000104488 0.001616168 0.001884401 4 3 0 -76.000897184 -0.000019018 0.000612515 0.000443515 5 4 0 -76.000899759 -0.000002575 0.000223222 0.000190232 6 5 0 -76.000900007 -0.000000248 0.000060475 0.000046947 7 6 0 -76.000900022 -0.000000015 0.000017355 0.000008152 8 7 0 -76.000900023 -0.000000001 0.000002574 0.000002024 9 8 0 -76.000900023 0.000000000 0.000000420 0.000000348 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0009000234 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 1521.1 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1521.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0009000234 E(1)= 0.0 E(2)= -0.2681351305 E(MP2)= -76.2690351539 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1521.6 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1521.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.55 TOTAL CPU TIME = 1523.2 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1523.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 5 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007655309 -0.0001390880 0.1830050283 2 1.0 -1.9806803063 0.0000520430 -0.3711417719 3 1.0 1.9801941924 -0.0000528392 -0.3707409908 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1523.2 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1523.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2034901 136 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1523.7 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1523.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.980425154 -75.980425154 0.011440874 0.010041273 2 1 0 -75.981303370 -0.000878216 0.004662823 0.004303957 3 2 0 -75.981446242 -0.000142872 0.002017106 0.002156711 4 3 0 -75.981473743 -0.000027501 0.001121587 0.000587978 5 4 0 -75.981478540 -0.000004797 0.000263687 0.000200948 6 5 0 -75.981478827 -0.000000287 0.000091820 0.000059097 7 6 0 -75.981478853 -0.000000026 0.000016952 0.000007799 8 7 0 -75.981478854 -0.000000001 0.000003000 0.000001846 9 8 0 -75.981478854 0.000000000 0.000000370 0.000000328 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9814788537 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.09 TOTAL CPU TIME = 1524.8 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1525.1 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9814788537 E(1)= 0.0 E(2)= -0.2696823215 E(MP2)= -76.2511611752 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1525.4 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1525.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.55 TOTAL CPU TIME = 1527.0 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1527.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007447096 0.0001672468 0.3242185155 2 1.0 -1.0140911543 -0.0002946110 -1.4792504916 3 1.0 1.0124006034 0.0002915557 -1.4779230867 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1527.0 ( 25.4 MIN) TOTAL WALL CLOCK TIME= 1527.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109427 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1527.5 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1527.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.845691850 -75.845691850 0.231039542 0.125179002 2 1 0 -75.938926747 -0.093234898 0.154853063 0.089722957 3 2 0 -75.967930627 -0.029003880 0.032491517 0.027551104 4 3 0 -75.972228902 -0.004298274 0.015203400 0.006141158 5 4 0 -75.972673023 -0.000444121 0.002479099 0.002443506 6 5 0 -75.972715244 -0.000042221 0.003737517 0.000827068 7 6 0 -75.972720972 -0.000005728 0.001321382 0.000412897 8 7 0 -75.972722449 -0.000001477 0.000381398 0.000164863 9 8 0 -75.972722631 -0.000000182 0.000042508 0.000054837 10 9 0 -75.972722644 -0.000000012 0.000018765 0.000016132 11 10 0 -75.972722645 -0.000000002 0.000014474 0.000013074 12 11 0 -75.972722646 0.000000000 0.000008728 0.000005827 13 12 0 -75.972722646 0.000000000 0.000003479 0.000001423 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9727226456 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.63 TOTAL CPU TIME = 1529.1 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1529.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9727226456 E(1)= 0.0 E(2)= -0.2781752117 E(MP2)= -76.2508978573 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1529.7 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1529.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1531.3 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1531.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006083614 0.0001381182 0.3108105032 2 1.0 -1.0952455438 -0.0002520712 -1.3739034939 3 1.0 1.0937634266 0.0002493963 -1.3727388814 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1531.3 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1531.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108866 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1531.9 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1532.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.993929275 -75.993929275 0.011720597 0.017268864 2 1 0 -75.996337299 -0.002408024 0.010980432 0.007830111 3 2 0 -75.996783056 -0.000445757 0.002410098 0.003865164 4 3 0 -75.996858177 -0.000075121 0.001166250 0.000720302 5 4 0 -75.996865316 -0.000007139 0.000399519 0.000233535 6 5 0 -75.996865785 -0.000000469 0.000052157 0.000048005 7 6 0 -75.996865799 -0.000000014 0.000019019 0.000007932 8 7 0 -75.996865799 -0.000000001 0.000005533 0.000002855 9 8 0 -75.996865800 0.000000000 0.000000708 0.000000637 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9968657995 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1533.0 ( 25.5 MIN) TOTAL WALL CLOCK TIME= 1533.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9968657995 E(1)= 0.0 E(2)= -0.2757877770 E(MP2)= -76.2726535765 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1533.6 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1533.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1535.2 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1535.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004720133 0.0001089897 0.2974024908 2 1.0 -1.1763999334 -0.0002095314 -1.2685564963 3 1.0 1.1751262497 0.0002072369 -1.2675546762 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1535.2 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1535.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105357 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1535.7 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1536.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.015698574 -76.015698574 0.009400245 0.017633486 2 1 0 -76.017604324 -0.001905750 0.008757944 0.006418029 3 2 0 -76.017874789 -0.000270464 0.001455109 0.003003413 4 3 0 -76.017923832 -0.000049043 0.000786953 0.000505275 5 4 0 -76.017927635 -0.000003804 0.000394143 0.000183801 6 5 0 -76.017928002 -0.000000367 0.000043189 0.000041502 7 6 0 -76.017928010 -0.000000008 0.000016014 0.000007126 8 7 0 -76.017928011 0.000000000 0.000004655 0.000001890 9 8 0 -76.017928011 0.000000000 0.000000523 0.000000482 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0179280107 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1536.8 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1537.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0179280107 E(1)= 0.0 E(2)= -0.2724890679 E(MP2)= -76.2904170787 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1537.4 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1537.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1538.9 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1539.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003356651 0.0000798611 0.2839944785 2 1.0 -1.2575543229 -0.0001669915 -1.1632094986 3 1.0 1.2564890728 0.0001650775 -1.1623704709 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1538.9 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 1539.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101240 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1539.5 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1539.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.032956580 -76.032956580 0.008901849 0.016797552 2 1 0 -76.034471156 -0.001514576 0.007159576 0.005047483 3 2 0 -76.034634558 -0.000163402 0.000971791 0.002289407 4 3 0 -76.034666124 -0.000031566 0.000559044 0.000383081 5 4 0 -76.034667935 -0.000001812 0.000361421 0.000122997 6 5 0 -76.034668178 -0.000000242 0.000034591 0.000030881 7 6 0 -76.034668181 -0.000000004 0.000014991 0.000005732 8 7 0 -76.034668182 0.000000000 0.000003722 0.000001150 9 8 0 -76.034668182 0.000000000 0.000000509 0.000000306 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0346681817 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1540.6 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1540.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0346681817 E(1)= 0.0 E(2)= -0.2691725918 E(MP2)= -76.3038407735 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1541.2 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1541.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1542.8 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1543.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001993169 0.0000507325 0.2705864661 2 1.0 -1.3387087125 -0.0001244517 -1.0578625009 3 1.0 1.3378518959 0.0001229182 -1.0571862657 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1542.8 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1543.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2095972 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1543.3 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1543.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.045028533 -76.045028533 0.008887310 0.015099000 2 1 0 -76.046253830 -0.001225297 0.006067555 0.003794065 3 2 0 -76.046357964 -0.000104134 0.000857252 0.001672470 4 3 0 -76.046377565 -0.000019601 0.000417286 0.000278844 5 4 0 -76.046378441 -0.000000877 0.000319443 0.000110479 6 5 0 -76.046378580 -0.000000138 0.000029272 0.000021846 7 6 0 -76.046378582 -0.000000002 0.000015401 0.000005298 8 7 0 -76.046378582 0.000000000 0.000003116 0.000000671 9 8 0 -76.046378582 0.000000000 0.000000559 0.000000185 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0463785821 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1544.4 ( 25.7 MIN) TOTAL WALL CLOCK TIME= 1544.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0463785821 E(1)= 0.0 E(2)= -0.2663375872 E(MP2)= -76.3127161694 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1545.0 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1545.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1546.6 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1546.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000629688 0.0000216040 0.2571784537 2 1.0 -1.4198631020 -0.0000819119 -0.9525155032 3 1.0 1.4192147191 0.0000807588 -0.9520020605 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1546.6 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1546.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2088154 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1547.1 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1547.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.051701309 -76.051701309 0.010044716 0.012746653 2 1 0 -76.052725453 -0.001024144 0.005739868 0.002692400 3 2 0 -76.052801815 -0.000076362 0.000913429 0.001172435 4 3 0 -76.052811713 -0.000009898 0.000321213 0.000376194 5 4 0 -76.052812425 -0.000000712 0.000249600 0.000100052 6 5 0 -76.052812506 -0.000000081 0.000031826 0.000021633 7 6 0 -76.052812511 -0.000000004 0.000012995 0.000005975 8 7 0 -76.052812511 0.000000000 0.000005503 0.000000974 9 8 0 -76.052812511 0.000000000 0.000000899 0.000000205 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0528125108 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1548.3 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1548.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0528125108 E(1)= 0.0 E(2)= -0.2642303244 E(MP2)= -76.3170428352 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1548.9 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1549.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1550.4 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1550.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000733794 -0.0000075246 0.2437704414 2 1.0 -1.5010174916 -0.0000393721 -0.8471685055 3 1.0 1.5005775422 0.0000385994 -0.8468178552 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1550.4 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1550.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2077857 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1551.0 ( 25.8 MIN) TOTAL WALL CLOCK TIME= 1551.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053104404 -76.053104404 0.012235269 0.011546385 2 1 0 -76.054003441 -0.000899037 0.005994224 0.002974144 3 2 0 -76.054071245 -0.000067805 0.001128146 0.000540451 4 3 0 -76.054074150 -0.000002905 0.000295355 0.000437644 5 4 0 -76.054074876 -0.000000726 0.000158265 0.000076098 6 5 0 -76.054074923 -0.000000047 0.000024235 0.000022537 7 6 0 -76.054074926 -0.000000003 0.000011449 0.000006484 8 7 0 -76.054074926 0.000000000 0.000004426 0.000000985 9 8 0 -76.054074926 0.000000000 0.000000706 0.000000238 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0540749263 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1552.1 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1552.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0540749263 E(1)= 0.0 E(2)= -0.2629419431 E(MP2)= -76.3170168695 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1552.7 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1553.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1554.3 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1554.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002097276 -0.0000366531 0.2303624290 2 1.0 -1.5821718812 0.0000031677 -0.7418215078 3 1.0 1.5819403653 -0.0000035599 -0.7416336500 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1554.3 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1554.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2058022 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1554.8 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1555.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.049598532 -76.049598532 0.014147960 0.011643886 2 1 0 -76.050436557 -0.000838024 0.006044700 0.003404913 3 2 0 -76.050504718 -0.000068161 0.001182590 0.000514745 4 3 0 -76.050507069 -0.000002351 0.000403389 0.000246397 5 4 0 -76.050507498 -0.000000429 0.000090503 0.000064805 6 5 0 -76.050507533 -0.000000035 0.000033067 0.000015548 7 6 0 -76.050507536 -0.000000003 0.000006028 0.000003927 8 7 0 -76.050507536 0.000000000 0.000002213 0.000000981 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0505075361 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 1555.8 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1556.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0505075361 E(1)= 0.0 E(2)= -0.2624646844 E(MP2)= -76.3129722205 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1556.4 ( 25.9 MIN) TOTAL WALL CLOCK TIME= 1556.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 1557.9 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1558.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003460757 -0.0000657817 0.2169544167 2 1.0 -1.6633262707 0.0000457075 -0.6364745101 3 1.0 1.6633031884 -0.0000457193 -0.6364494447 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1557.9 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1558.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2065816 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1558.5 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1558.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041668044 -76.041668044 0.013908791 0.011649996 2 1 0 -76.042498543 -0.000830500 0.006074002 0.003768200 3 2 0 -76.042573022 -0.000074479 0.001704054 0.001141391 4 3 0 -76.042579527 -0.000006505 0.000394727 0.000450808 5 4 0 -76.042580523 -0.000000996 0.000136641 0.000103817 6 5 0 -76.042580619 -0.000000096 0.000034340 0.000021135 7 6 0 -76.042580625 -0.000000006 0.000008944 0.000007376 8 7 0 -76.042580625 0.000000000 0.000002948 0.000001607 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0425806254 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1559.5 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1559.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0425806254 E(1)= 0.0 E(2)= -0.2627338161 E(MP2)= -76.3053144415 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1560.0 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1560.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 1561.6 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1561.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004824239 -0.0000949103 0.2035464043 2 1.0 -1.7444806603 0.0000882473 -0.5311275124 3 1.0 1.7446660116 -0.0000878787 -0.5312652395 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1561.6 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1561.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2059107 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1562.1 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 1562.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.029832310 -76.029832310 0.013529389 0.011640068 2 1 0 -76.030703174 -0.000870865 0.005240756 0.004121142 3 2 0 -76.030793611 -0.000090437 0.001731204 0.001448715 4 3 0 -76.030806418 -0.000012806 0.000275204 0.000386452 5 4 0 -76.030807696 -0.000001279 0.000188853 0.000141615 6 5 0 -76.030807858 -0.000000162 0.000037348 0.000025227 7 6 0 -76.030807865 -0.000000007 0.000013441 0.000008243 8 7 0 -76.030807866 -0.000000001 0.000002231 0.000001466 9 8 0 -76.030807866 0.000000000 0.000000475 0.000000268 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0308078657 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1563.3 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1563.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0308078657 E(1)= 0.0 E(2)= -0.2636483815 E(MP2)= -76.2944562472 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1563.8 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1564.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.57 TOTAL CPU TIME = 1565.4 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1565.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006187721 -0.0001240388 0.1901383920 2 1.0 -1.8256350498 0.0001307872 -0.4257805147 3 1.0 1.8260288347 -0.0001300381 -0.4260810342 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1565.4 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1565.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2056389 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1566.0 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1566.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.014606572 -76.014606572 0.012637871 0.011176152 2 1 0 -76.015559419 -0.000952847 0.004711849 0.004461700 3 2 0 -76.015678815 -0.000119397 0.001994958 0.001870186 4 3 0 -76.015698476 -0.000019661 0.000630737 0.000412176 5 4 0 -76.015700809 -0.000002332 0.000217178 0.000180465 6 5 0 -76.015701040 -0.000000231 0.000060450 0.000041308 7 6 0 -76.015701054 -0.000000014 0.000018031 0.000008637 8 7 0 -76.015701055 -0.000000001 0.000002816 0.000001982 9 8 0 -76.015701055 0.000000000 0.000000504 0.000000323 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0157010545 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1567.0 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1567.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0157010545 E(1)= 0.0 E(2)= -0.2650652319 E(MP2)= -76.2807662864 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1567.7 ( 26.1 MIN) TOTAL WALL CLOCK TIME= 1568.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.56 TOTAL CPU TIME = 1569.2 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1569.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 6 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007551202 -0.0001531674 0.1767303796 2 1.0 -1.9067894394 0.0001733270 -0.3204335171 3 1.0 1.9073916578 -0.0001721974 -0.3208968290 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1569.2 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1569.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2056805 138 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1569.7 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1569.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996505972 -75.996505972 0.012039351 0.010526131 2 1 0 -75.997565178 -0.001059206 0.005121496 0.004739902 3 2 0 -75.997727780 -0.000162602 0.002470091 0.002144743 4 3 0 -75.997756414 -0.000028634 0.001177987 0.000565133 5 4 0 -75.997760840 -0.000004426 0.000256266 0.000195568 6 5 0 -75.997761121 -0.000000281 0.000092345 0.000054489 7 6 0 -75.997761146 -0.000000024 0.000018664 0.000008836 8 7 0 -75.997761147 -0.000000001 0.000003386 0.000001970 9 8 0 -75.997761147 0.000000000 0.000000435 0.000000333 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9977611466 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1570.8 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1571.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9977611466 E(1)= 0.0 E(2)= -0.2668017854 E(MP2)= -76.2645629320 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1571.4 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1571.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1573.0 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1573.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007551202 0.0001531674 0.3179438668 2 1.0 -0.9402002873 -0.0001733270 -1.4285422368 3 1.0 0.9395980689 0.0001721974 -1.4280789248 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1573.0 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1573.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101187 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1573.5 ( 26.2 MIN) TOTAL WALL CLOCK TIME= 1573.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.826921338 -75.826921338 0.315899760 0.143024754 2 1 0 -75.931949223 -0.105027885 0.196983002 0.098674990 3 2 0 -75.971908423 -0.039959201 0.030215293 0.027109981 4 3 0 -75.976634925 -0.004726502 0.016233971 0.007118589 5 4 0 -75.977154935 -0.000520010 0.004772418 0.002861934 6 5 0 -75.977200137 -0.000045202 0.004554120 0.000921724 7 6 0 -75.977204926 -0.000004788 0.001288075 0.000325155 8 7 0 -75.977205624 -0.000000698 0.001007490 0.000211500 9 8 0 -75.977205789 -0.000000165 0.000248672 0.000078863 10 9 0 -75.977205799 -0.000000011 0.000072347 0.000032990 11 10 0 -75.977205802 -0.000000002 0.000025539 0.000005722 12 11 0 -75.977205802 0.000000000 0.000014406 0.000003215 13 12 0 -75.977205802 0.000000000 0.000004610 0.000001596 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9772058019 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1575.2 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1575.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9772058019 E(1)= 0.0 E(2)= -0.2747122804 E(MP2)= -76.2519180823 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1575.8 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1576.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1577.4 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1577.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006187721 0.0001240388 0.3045358545 2 1.0 -1.0213546769 -0.0001307872 -1.3231952391 3 1.0 1.0209608920 0.0001300381 -1.3228947196 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1577.4 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1577.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2086268 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1577.9 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1578.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.998511908 -75.998511908 0.012213434 0.022635265 2 1 0 -76.001315712 -0.002803804 0.011881808 0.008298579 3 2 0 -76.001785442 -0.000469730 0.001926154 0.003534537 4 3 0 -76.001858468 -0.000073026 0.001101488 0.000621492 5 4 0 -76.001864548 -0.000006080 0.000505936 0.000213332 6 5 0 -76.001864976 -0.000000428 0.000038623 0.000040837 7 6 0 -76.001864988 -0.000000012 0.000017269 0.000007302 8 7 0 -76.001864989 -0.000000001 0.000006178 0.000002226 9 8 0 -76.001864989 0.000000000 0.000000749 0.000000532 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0018649889 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1579.0 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1579.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0018649889 E(1)= 0.0 E(2)= -0.2722299977 E(MP2)= -76.2740949866 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1579.6 ( 26.3 MIN) TOTAL WALL CLOCK TIME= 1579.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1581.2 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1581.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004824239 0.0000949103 0.2911278421 2 1.0 -1.1025090664 -0.0000882473 -1.2178482414 3 1.0 1.1023237151 0.0000878787 -1.2177105143 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1581.2 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1581.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2084131 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1581.7 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1582.1 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020266522 -76.020266522 0.012258036 0.021888109 2 1 0 -76.022512100 -0.002245578 0.009538856 0.006736859 3 2 0 -76.022798516 -0.000286417 0.001107542 0.002941443 4 3 0 -76.022846439 -0.000047923 0.000678313 0.000472361 5 4 0 -76.022849520 -0.000003081 0.000465197 0.000157703 6 5 0 -76.022849835 -0.000000315 0.000034154 0.000036029 7 6 0 -76.022849841 -0.000000007 0.000015130 0.000006667 8 7 0 -76.022849841 0.000000000 0.000004856 0.000001354 9 8 0 -76.022849841 0.000000000 0.000000759 0.000000344 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0228498415 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1582.8 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1583.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0228498415 E(1)= 0.0 E(2)= -0.2688861736 E(MP2)= -76.2917360151 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1583.4 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1583.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1585.0 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1585.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003460757 0.0000657817 0.2777198298 2 1.0 -1.1836634560 -0.0000457075 -1.1125012437 3 1.0 1.1836865383 0.0000457193 -1.1125263091 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1585.0 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1585.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2085718 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1585.6 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1585.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.037132216 -76.037132216 0.012259061 0.020493667 2 1 0 -76.038937941 -0.001805725 0.007858514 0.005240514 3 2 0 -76.039112584 -0.000174643 0.001102235 0.002316052 4 3 0 -76.039143392 -0.000030808 0.000459272 0.000342895 5 4 0 -76.039144777 -0.000001385 0.000391390 0.000118276 6 5 0 -76.039144964 -0.000000187 0.000028336 0.000027413 7 6 0 -76.039144967 -0.000000003 0.000013847 0.000005332 8 7 0 -76.039144968 0.000000000 0.000003679 0.000000758 9 8 0 -76.039144968 0.000000000 0.000000679 0.000000193 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0391449676 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1586.7 ( 26.4 MIN) TOTAL WALL CLOCK TIME= 1586.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0391449676 E(1)= 0.0 E(2)= -0.2655514476 E(MP2)= -76.3046964153 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1587.3 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1587.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1588.9 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1589.1 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002097276 0.0000366531 0.2643118174 2 1.0 -1.2648178456 -0.0000031677 -1.0071542460 3 1.0 1.2650493614 0.0000035599 -1.0073421039 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1588.9 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1589.1 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2079740 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1589.4 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1589.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.048678490 -76.048678490 0.012474906 0.018382384 2 1 0 -76.050154498 -0.001476008 0.006696314 0.003904604 3 2 0 -76.050267832 -0.000113334 0.001016877 0.001726769 4 3 0 -76.050286809 -0.000018977 0.000434631 0.000283641 5 4 0 -76.050287475 -0.000000666 0.000318603 0.000101963 6 5 0 -76.050287570 -0.000000095 0.000021509 0.000019848 7 6 0 -76.050287573 -0.000000002 0.000013837 0.000005258 8 7 0 -76.050287573 0.000000000 0.000003791 0.000000496 9 8 0 -76.050287573 0.000000000 0.000000710 0.000000132 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0502875727 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1590.5 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1590.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0502875727 E(1)= 0.0 E(2)= -0.2627230265 E(MP2)= -76.3130105992 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1591.1 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1591.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1592.7 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1593.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000733794 0.0000075246 0.2509038050 2 1.0 -1.3459722351 0.0000393721 -0.9018072483 3 1.0 1.3464121845 -0.0000385994 -0.9021578986 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1592.7 ( 26.5 MIN) TOTAL WALL CLOCK TIME= 1593.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2083547 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1593.2 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1593.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.054961769 -76.054961769 0.013678682 0.015652939 2 1 0 -76.056205213 -0.001243445 0.005834362 0.002763167 3 2 0 -76.056289988 -0.000084774 0.000809149 0.001166359 4 3 0 -76.056299456 -0.000009469 0.000376775 0.000367578 5 4 0 -76.056300082 -0.000000625 0.000251730 0.000088220 6 5 0 -76.056300133 -0.000000052 0.000057075 0.000019798 7 6 0 -76.056300137 -0.000000004 0.000010433 0.000005557 8 7 0 -76.056300137 0.000000000 0.000005671 0.000001120 9 8 0 -76.056300137 0.000000000 0.000000949 0.000000177 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0563001372 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1594.3 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1594.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0563001372 E(1)= 0.0 E(2)= -0.2606534909 E(MP2)= -76.3169536281 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1594.9 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1595.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1596.5 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1596.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000629688 -0.0000216040 0.2374957927 2 1.0 -1.4271266247 0.0000819119 -0.7964602506 3 1.0 1.4277750077 -0.0000807588 -0.7969736934 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1596.5 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1596.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2087528 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1597.0 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1597.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.056367005 -76.056367005 0.015621348 0.012464852 2 1 0 -76.057463618 -0.001096613 0.006130086 0.003473711 3 2 0 -76.057539654 -0.000076036 0.001035096 0.000573783 4 3 0 -76.057542390 -0.000002735 0.000365563 0.000408737 5 4 0 -76.057543018 -0.000000629 0.000186308 0.000064407 6 5 0 -76.057543049 -0.000000030 0.000042866 0.000017031 7 6 0 -76.057543051 -0.000000003 0.000008958 0.000005377 8 7 0 -76.057543051 0.000000000 0.000004709 0.000001042 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0575430513 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.98 TOTAL CPU TIME = 1598.0 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1598.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0575430513 E(1)= 0.0 E(2)= -0.2594401773 E(MP2)= -76.3169832286 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1598.6 ( 26.6 MIN) TOTAL WALL CLOCK TIME= 1598.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1600.2 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1600.3 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001993169 -0.0000507325 0.2240877803 2 1.0 -1.5082810142 0.0001244517 -0.6911132530 3 1.0 1.5091378308 -0.0001229182 -0.6917894881 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1600.2 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1600.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2089667 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1600.8 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1601.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.053443717 -76.053443717 0.017051633 0.012072076 2 1 0 -76.054467198 -0.001023481 0.007027191 0.003698135 3 2 0 -76.054544081 -0.000076883 0.001342855 0.000561616 4 3 0 -76.054546267 -0.000002186 0.000426325 0.000217582 5 4 0 -76.054546605 -0.000000338 0.000057504 0.000058006 6 5 0 -76.054546631 -0.000000026 0.000020363 0.000012435 7 6 0 -76.054546634 -0.000000002 0.000004751 0.000004015 8 7 0 -76.054546634 0.000000000 0.000002394 0.000000928 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0545466339 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1601.7 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1601.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0545466339 E(1)= 0.0 E(2)= -0.2590740644 E(MP2)= -76.3136206983 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1602.3 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1602.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1603.9 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1604.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003356651 -0.0000798611 0.2106797680 2 1.0 -1.5894354038 0.0001669915 -0.5857662553 3 1.0 1.5905006539 -0.0001650775 -0.5866052829 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1603.9 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1604.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2088127 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1604.5 ( 26.7 MIN) TOTAL WALL CLOCK TIME= 1604.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.046757657 -76.046757657 0.015827191 0.011915728 2 1 0 -76.047770619 -0.001012963 0.007165351 0.004009849 3 2 0 -76.047855111 -0.000084492 0.001860672 0.001101341 4 3 0 -76.047861458 -0.000006347 0.000383045 0.000429535 5 4 0 -76.047862366 -0.000000908 0.000168857 0.000084600 6 5 0 -76.047862436 -0.000000071 0.000044370 0.000020827 7 6 0 -76.047862441 -0.000000005 0.000008365 0.000006109 8 7 0 -76.047862442 0.000000000 0.000003665 0.000001643 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0478624418 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1605.4 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1605.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0478624418 E(1)= 0.0 E(2)= -0.2594822260 E(MP2)= -76.3073446679 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1606.1 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1606.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1607.6 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1608.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004720133 -0.0001089897 0.1972717556 2 1.0 -1.6705897933 0.0002095314 -0.4804192576 3 1.0 1.6718634770 -0.0002072369 -0.4814210777 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1607.6 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1608.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2086607 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1608.2 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1608.3 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.036789340 -76.036789340 0.014233242 0.011963287 2 1 0 -76.037848848 -0.001059508 0.005932464 0.004384409 3 2 0 -76.037951229 -0.000102381 0.002061846 0.001425921 4 3 0 -76.037964074 -0.000012845 0.000298433 0.000385490 5 4 0 -76.037965201 -0.000001127 0.000216744 0.000125013 6 5 0 -76.037965335 -0.000000133 0.000037301 0.000021090 7 6 0 -76.037965341 -0.000000006 0.000012339 0.000007619 8 7 0 -76.037965342 -0.000000001 0.000002685 0.000001473 9 8 0 -76.037965342 0.000000000 0.000000648 0.000000266 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0379653417 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1609.3 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1609.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0379653417 E(1)= 0.0 E(2)= -0.2605557908 E(MP2)= -76.2985211324 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1609.9 ( 26.8 MIN) TOTAL WALL CLOCK TIME= 1610.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1611.5 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1611.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006083614 -0.0001381182 0.1838637433 2 1.0 -1.7517441829 0.0002520712 -0.3750722599 3 1.0 1.7532263002 -0.0002493963 -0.3762368724 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1611.5 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1611.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2084841 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1612.0 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1612.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023912366 -76.023912366 0.013147679 0.011514624 2 1 0 -76.025067945 -0.001155579 0.005090336 0.004780842 3 2 0 -76.025202048 -0.000134103 0.002476430 0.001831257 4 3 0 -76.025222081 -0.000020033 0.000606226 0.000382986 5 4 0 -76.025224130 -0.000002049 0.000245215 0.000168471 6 5 0 -76.025224341 -0.000000210 0.000057936 0.000034905 7 6 0 -76.025224353 -0.000000012 0.000017690 0.000008960 8 7 0 -76.025224354 -0.000000001 0.000002888 0.000001917 9 8 0 -76.025224354 0.000000000 0.000000645 0.000000308 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0252243536 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1613.1 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1613.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0252243536 E(1)= 0.0 E(2)= -0.2621467399 E(MP2)= -76.2873710935 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1613.7 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1614.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1615.3 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1615.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 7 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007447096 -0.0001672468 0.1704557309 2 1.0 -1.8328985725 0.0002946110 -0.2697252622 3 1.0 1.8345891233 -0.0002915557 -0.2710526672 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1615.3 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1615.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2078743 139 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1615.8 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1616.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.008437702 -76.008437702 0.012438224 0.011291957 2 1 0 -76.009715391 -0.001277689 0.005460269 0.005123032 3 2 0 -76.009896410 -0.000181019 0.002979715 0.002106283 4 3 0 -76.009925712 -0.000029302 0.001184935 0.000523977 5 4 0 -76.009929679 -0.000003967 0.000257030 0.000190000 6 5 0 -76.009929952 -0.000000272 0.000089456 0.000049080 7 6 0 -76.009929974 -0.000000022 0.000020036 0.000009952 8 7 0 -76.009929975 -0.000000001 0.000003565 0.000002130 9 8 0 -76.009929975 0.000000000 0.000000615 0.000000353 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0099299748 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1616.9 ( 26.9 MIN) TOTAL WALL CLOCK TIME= 1617.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0099299748 E(1)= 0.0 E(2)= -0.2640688088 E(MP2)= -76.2739987836 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1617.6 ( 27.0 MIN) TOTAL WALL CLOCK TIME= 1617.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.58 TOTAL CPU TIME = 1619.1 ( 27.0 MIN) TOTAL WALL CLOCK TIME= 1619.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007655309 0.0001390880 0.3116692181 2 1.0 -0.8663094204 -0.0000520430 -1.3778339819 3 1.0 0.8667955343 0.0000528392 -1.3782347630 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1619.1 ( 27.0 MIN) TOTAL WALL CLOCK TIME= 1619.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2100327 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1619.7 ( 27.0 MIN) TOTAL WALL CLOCK TIME= 1619.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.795463505 -75.795463505 0.432313015 0.162283833 2 1 0 -75.910501336 -0.115037831 0.255255002 0.104749151 3 2 0 -75.968420532 -0.057919196 0.030306935 0.024617730 4 3 0 -75.973676220 -0.005255688 0.016986286 0.008639952 5 4 0 -75.974348119 -0.000671899 0.008309621 0.003448838 6 5 0 -75.974411053 -0.000062935 0.007296056 0.001241831 7 6 0 -75.974419562 -0.000008509 0.002020234 0.000826670 8 7 0 -75.974421511 -0.000001948 0.002416870 0.000649276 9 8 0 -75.974422211 -0.000000700 0.000746867 0.000307477 10 9 0 -75.974422292 -0.000000081 0.000619288 0.000137913 11 10 0 -75.974422322 -0.000000031 0.000291394 0.000027989 12 11 0 -75.974422328 -0.000000006 0.000089817 0.000012686 13 12 0 -75.974422330 -0.000000001 0.000043883 0.000004233 14 13 0 -75.974422330 0.000000000 0.000015701 0.000001998 15 14 0 -75.974422330 0.000000000 0.000000937 0.000000389 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9744223298 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.87 TOTAL CPU TIME = 1621.5 ( 27.0 MIN) TOTAL WALL CLOCK TIME= 1621.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9744223298 E(1)= 0.0 E(2)= -0.2712956307 E(MP2)= -76.2457179606 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1622.1 ( 27.0 MIN) TOTAL WALL CLOCK TIME= 1622.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1623.7 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1624.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006291827 0.0001099594 0.2982612058 2 1.0 -0.9474638100 -0.0000095031 -1.2724869842 3 1.0 0.9481583575 0.0000106798 -1.2730505578 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1623.7 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1624.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2092047 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1624.3 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1624.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.995205268 -75.995205268 0.014936493 0.027529096 2 1 0 -75.998474943 -0.003269676 0.013592988 0.008704997 3 2 0 -75.998972130 -0.000497187 0.001888933 0.003231585 4 3 0 -75.999043239 -0.000071109 0.001012217 0.000691392 5 4 0 -75.999048353 -0.000005114 0.000615178 0.000190976 6 5 0 -75.999048737 -0.000000383 0.000031817 0.000034231 7 6 0 -75.999048747 -0.000000010 0.000015438 0.000006932 8 7 0 -75.999048747 -0.000000001 0.000006486 0.000001680 9 8 0 -75.999048747 0.000000000 0.000001124 0.000000408 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9990487471 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1625.4 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1625.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9990487471 E(1)= 0.0 E(2)= -0.2687560025 E(MP2)= -76.2678047496 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1626.0 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1626.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1627.6 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1627.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0004928345 0.0000808309 0.2848531934 2 1.0 -1.0286181995 0.0000330367 -1.1671399865 3 1.0 1.0295211806 -0.0000314795 -1.1678663525 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1627.6 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1627.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2094342 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1628.1 ( 27.1 MIN) TOTAL WALL CLOCK TIME= 1628.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.016074718 -76.016074718 0.016132539 0.026430323 2 1 0 -76.018733518 -0.002658800 0.010950442 0.007024386 3 2 0 -76.019040827 -0.000307309 0.001316981 0.002902434 4 3 0 -76.019087799 -0.000046972 0.000544373 0.000431294 5 4 0 -76.019090266 -0.000002467 0.000514583 0.000130296 6 5 0 -76.019090524 -0.000000258 0.000029600 0.000030809 7 6 0 -76.019090530 -0.000000006 0.000014010 0.000006214 8 7 0 -76.019090530 0.000000000 0.000004701 0.000000941 9 8 0 -76.019090530 0.000000000 0.000000933 0.000000223 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0190905300 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1629.2 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1629.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0190905300 E(1)= 0.0 E(2)= -0.2653957941 E(MP2)= -76.2844863241 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1629.8 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1630.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1631.4 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1631.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003564863 0.0000517023 0.2714451811 2 1.0 -1.1097725891 0.0000755765 -1.0617929888 3 1.0 1.1108840037 -0.0000736389 -1.0626821473 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1631.4 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1631.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2098838 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1631.9 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1632.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.031577294 -76.031577294 0.016852492 0.024660115 2 1 0 -76.033749893 -0.002172599 0.009035437 0.005433048 3 2 0 -76.033940804 -0.000190911 0.001327430 0.002383049 4 3 0 -76.033971118 -0.000030314 0.000444277 0.000296443 5 4 0 -76.033972180 -0.000001062 0.000380230 0.000109548 6 5 0 -76.033972315 -0.000000135 0.000024284 0.000024414 7 6 0 -76.033972318 -0.000000003 0.000012118 0.000005043 8 7 0 -76.033972318 0.000000000 0.000003472 0.000000666 9 8 0 -76.033972318 0.000000000 0.000000752 0.000000133 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0339723183 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1633.1 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1633.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0339723183 E(1)= 0.0 E(2)= -0.2620613190 E(MP2)= -76.2960336373 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1633.7 ( 27.2 MIN) TOTAL WALL CLOCK TIME= 1633.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1635.3 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1635.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002201382 0.0000225737 0.2580371687 2 1.0 -1.1909269786 0.0001181163 -0.9564459912 3 1.0 1.1922468269 -0.0001157983 -0.9574979420 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1635.3 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1635.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101281 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1635.8 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1636.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041721998 -76.041721998 0.017412356 0.022184065 2 1 0 -76.043523140 -0.001801141 0.007675024 0.004045125 3 2 0 -76.043650197 -0.000127057 0.001162435 0.001825391 4 3 0 -76.043668905 -0.000018708 0.000435832 0.000278195 5 4 0 -76.043669442 -0.000000537 0.000271917 0.000092358 6 5 0 -76.043669502 -0.000000060 0.000035634 0.000015241 7 6 0 -76.043669504 -0.000000002 0.000010126 0.000004775 8 7 0 -76.043669504 0.000000000 0.000003940 0.000000633 9 8 0 -76.043669504 0.000000000 0.000000763 0.000000114 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0436695041 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1636.9 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1637.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0436695041 E(1)= 0.0 E(2)= -0.2592503844 E(MP2)= -76.3029198885 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1637.5 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1637.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1639.1 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1639.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000837900 -0.0000065548 0.2446291563 2 1.0 -1.2720813682 0.0001606561 -0.8510989935 3 1.0 1.2736096500 -0.0001579577 -0.8523137368 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1639.1 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1639.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102170 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1639.6 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1640.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.047017144 -76.047017144 0.018424598 0.019030472 2 1 0 -76.048549575 -0.001532431 0.006642429 0.003505434 3 2 0 -76.048646538 -0.000096964 0.000899522 0.001235374 4 3 0 -76.048656027 -0.000009488 0.000417740 0.000347074 5 4 0 -76.048656611 -0.000000585 0.000228391 0.000076007 6 5 0 -76.048656642 -0.000000031 0.000066027 0.000016180 7 6 0 -76.048656645 -0.000000003 0.000006962 0.000004001 8 7 0 -76.048656645 0.000000000 0.000004462 0.000000984 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0486566453 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1640.6 ( 27.3 MIN) TOTAL WALL CLOCK TIME= 1641.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0486566453 E(1)= 0.0 E(2)= -0.2572240972 E(MP2)= -76.3058807425 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1641.3 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1641.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1642.8 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1643.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000525582 -0.0000356834 0.2312211440 2 1.0 -1.3532357578 0.0002031959 -0.7457519958 3 1.0 1.3549724731 -0.0002001170 -0.7471295316 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1642.9 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1643.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102962 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1643.4 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1643.5 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.048255042 -76.048255042 0.019560703 0.015337095 2 1 0 -76.049613306 -0.001358264 0.006246436 0.003627591 3 2 0 -76.049700395 -0.000087089 0.000853543 0.000713278 4 3 0 -76.049703297 -0.000002902 0.000408977 0.000382260 5 4 0 -76.049703892 -0.000000595 0.000193406 0.000052739 6 5 0 -76.049703910 -0.000000018 0.000055236 0.000011144 7 6 0 -76.049703912 -0.000000002 0.000005328 0.000002956 8 7 0 -76.049703912 0.000000000 0.000003571 0.000000735 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0497039117 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1644.4 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1644.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0497039117 E(1)= 0.0 E(2)= -0.2560876534 E(MP2)= -76.3057915651 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1645.0 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1645.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1646.4 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1646.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001889063 -0.0000648120 0.2178131316 2 1.0 -1.4343901473 0.0002457357 -0.6404049981 3 1.0 1.4363352962 -0.0002422764 -0.6419453263 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1646.4 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1646.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2102389 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1647.0 ( 27.4 MIN) TOTAL WALL CLOCK TIME= 1647.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.046262160 -76.046262160 0.019723653 0.012780195 2 1 0 -76.047530376 -0.001268216 0.007965294 0.003904732 3 2 0 -76.047618333 -0.000087957 0.001403713 0.000660562 4 3 0 -76.047620427 -0.000002094 0.000457981 0.000167674 5 4 0 -76.047620652 -0.000000225 0.000039809 0.000061578 6 5 0 -76.047620676 -0.000000023 0.000024507 0.000010184 7 6 0 -76.047620677 -0.000000001 0.000004863 0.000004083 8 7 0 -76.047620677 0.000000000 0.000001684 0.000000932 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0476206770 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1648.0 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1648.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0476206770 E(1)= 0.0 E(2)= -0.2558337199 E(MP2)= -76.3034543969 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1648.6 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1649.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1650.2 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1650.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003252545 -0.0000939405 0.2044051193 2 1.0 -1.5155445369 0.0002882755 -0.5350580004 3 1.0 1.5176981194 -0.0002844358 -0.5367611211 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1650.2 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1650.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101098 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1650.7 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1650.9 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.041683049 -76.041683049 0.017619461 0.012395108 2 1 0 -76.042934203 -0.001251154 0.008144516 0.004160360 3 2 0 -76.043030557 -0.000096354 0.001978330 0.001021189 4 3 0 -76.043036518 -0.000005961 0.000364634 0.000407139 5 4 0 -76.043037368 -0.000000850 0.000187020 0.000065789 6 5 0 -76.043037414 -0.000000046 0.000053965 0.000018478 7 6 0 -76.043037418 -0.000000004 0.000007234 0.000004867 8 7 0 -76.043037418 0.000000000 0.000003550 0.000001489 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0430374183 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1651.7 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1651.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0430374183 E(1)= 0.0 E(2)= -0.2563819928 E(MP2)= -76.2994194111 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1652.3 ( 27.5 MIN) TOTAL WALL CLOCK TIME= 1652.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1653.9 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1654.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004616027 -0.0001230691 0.1909971069 2 1.0 -1.5966989264 0.0003308154 -0.4297110027 3 1.0 1.5990609425 -0.0003265951 -0.4315769158 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1653.9 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1654.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2099663 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1654.5 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1654.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.034864721 -76.034864721 0.014673970 0.012463651 2 1 0 -76.036165940 -0.001301219 0.006674876 0.004555167 3 2 0 -76.036281442 -0.000115502 0.002426542 0.001382876 4 3 0 -76.036294055 -0.000012613 0.000383416 0.000387864 5 4 0 -76.036295060 -0.000001005 0.000234541 0.000106827 6 5 0 -76.036295162 -0.000000102 0.000044594 0.000022379 7 6 0 -76.036295168 -0.000000006 0.000011635 0.000006245 8 7 0 -76.036295168 -0.000000001 0.000002936 0.000001515 9 8 0 -76.036295168 0.000000000 0.000000832 0.000000270 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0362951681 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1655.6 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1655.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0362951681 E(1)= 0.0 E(2)= -0.2576123597 E(MP2)= -76.2939075279 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1656.2 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1656.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1657.8 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1657.9 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005979508 -0.0001521976 0.1775890946 2 1.0 -1.6778533160 0.0003733552 -0.3243640050 3 1.0 1.6804237656 -0.0003687545 -0.3263927106 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1657.8 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1657.9 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2097290 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1658.3 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 1658.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.025882167 -76.025882167 0.013358424 0.013124148 2 1 0 -76.027291482 -0.001409316 0.005408169 0.005012227 3 2 0 -76.027440265 -0.000148782 0.002959550 0.001761404 4 3 0 -76.027460358 -0.000020093 0.000540495 0.000372042 5 4 0 -76.027462109 -0.000001751 0.000271077 0.000153628 6 5 0 -76.027462293 -0.000000184 0.000052660 0.000027991 7 6 0 -76.027462303 -0.000000010 0.000015703 0.000008697 8 7 0 -76.027462303 -0.000000001 0.000002926 0.000001807 9 8 0 -76.027462303 0.000000000 0.000000731 0.000000307 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0274623034 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1659.4 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1659.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0274623034 E(1)= 0.0 E(2)= -0.2593681482 E(MP2)= -76.2868304516 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1660.0 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1660.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1661.6 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1661.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 8 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007342990 -0.0001813262 0.1641810822 2 1.0 -1.7590077055 0.0004158950 -0.2190170073 3 1.0 1.7617865887 -0.0004109139 -0.2212085053 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1661.6 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1661.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2092843 140 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1662.1 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1662.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.014665446 -76.014665446 0.012570896 0.013253963 2 1 0 -76.016209003 -0.001543557 0.005651598 0.005423193 3 2 0 -76.016406348 -0.000197345 0.003468987 0.002026727 4 3 0 -76.016435817 -0.000029469 0.001146253 0.000481686 5 4 0 -76.016439259 -0.000003442 0.000291225 0.000183069 6 5 0 -76.016439519 -0.000000260 0.000082360 0.000042457 7 6 0 -76.016439538 -0.000000019 0.000020177 0.000010748 8 7 0 -76.016439539 -0.000000001 0.000003260 0.000002253 9 8 0 -76.016439539 0.000000000 0.000000745 0.000000367 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0164395388 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1663.2 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1663.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0164395388 E(1)= 0.0 E(2)= -0.2614588088 E(MP2)= -76.2778983476 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1663.9 ( 27.7 MIN) TOTAL WALL CLOCK TIME= 1664.0 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1665.4 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1665.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007759415 0.0001250086 0.3053945694 2 1.0 -0.7924185535 0.0000692411 -1.3271257271 3 1.0 0.7939929998 -0.0000665190 -1.3283906012 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1665.4 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1665.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2107479 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1666.0 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1666.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.746403823 -75.746403823 0.585891936 0.182471587 2 1 0 -75.866771924 -0.120368101 0.333851816 0.142164472 3 2 0 -75.954915337 -0.088143414 0.030437674 0.031161037 4 3 0 -75.960930173 -0.006014836 0.024938096 0.010924183 5 4 0 -75.961862968 -0.000932795 0.015738929 0.003513992 6 5 0 -75.961967296 -0.000104327 0.008760331 0.002089348 7 6 0 -75.961978602 -0.000011306 0.008680582 0.001598870 8 7 0 -75.961983912 -0.000005310 0.002589050 0.000897740 9 8 0 -75.961985408 -0.000001496 0.002013893 0.000563919 10 9 0 -75.961985855 -0.000000447 0.001073458 0.000331468 11 10 0 -75.961986009 -0.000000154 0.000857835 0.000114481 12 11 0 -75.961986049 -0.000000040 0.000114878 0.000029225 13 12 0 -75.961986054 -0.000000006 0.000082185 0.000011921 14 13 0 -75.961986056 -0.000000001 0.000030294 0.000004794 15 14 0 -75.961986056 0.000000000 0.000008139 0.000004251 16 15 0 -75.961986056 0.000000000 0.000003897 0.000000574 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9619860557 AFTER 16 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.00 TOTAL CPU TIME = 1668.0 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1668.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9619860557 E(1)= 0.0 E(2)= -0.2679348853 E(MP2)= -76.2299209410 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1668.6 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1668.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1670.2 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1670.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006395933 0.0000958800 0.2919865571 2 1.0 -0.8735729430 0.0001117809 -1.2217787294 3 1.0 0.8753558229 -0.0001086784 -1.2232063959 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1670.2 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1670.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2105290 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1670.7 ( 27.8 MIN) TOTAL WALL CLOCK TIME= 1671.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.981433630 -75.981433630 0.018857160 0.032080417 2 1 0 -75.985253137 -0.003819507 0.016735881 0.009067611 3 2 0 -75.985782748 -0.000529612 0.001834939 0.002981433 4 3 0 -75.985852378 -0.000069630 0.000925636 0.000760864 5 4 0 -75.985856616 -0.000004237 0.000707025 0.000166575 6 5 0 -75.985856950 -0.000000334 0.000048972 0.000031474 7 6 0 -75.985856958 -0.000000008 0.000014484 0.000006764 8 7 0 -75.985856958 0.000000000 0.000006410 0.000001229 9 8 0 -75.985856958 0.000000000 0.000001269 0.000000286 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9858569585 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1671.8 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1672.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9858569585 E(1)= 0.0 E(2)= -0.2653770817 E(MP2)= -76.2512340402 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1672.4 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1672.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1674.1 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1674.2 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005032451 0.0000667515 0.2785785447 2 1.0 -0.9547273326 0.0001543207 -1.1164317317 3 1.0 0.9567186461 -0.0001508378 -1.1180221907 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1674.1 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1674.2 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110767 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1674.6 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1674.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.000129187 -76.000129187 0.020845325 0.031334430 2 1 0 -76.003293155 -0.003163968 0.013478171 0.007311501 3 2 0 -76.003629976 -0.000336821 0.001588444 0.002863781 4 3 0 -76.003676311 -0.000046335 0.000442491 0.000465880 5 4 0 -76.003678294 -0.000001983 0.000525620 0.000123273 6 5 0 -76.003678494 -0.000000200 0.000046164 0.000025778 7 6 0 -76.003678499 -0.000000005 0.000011745 0.000005725 8 7 0 -76.003678499 0.000000000 0.000004313 0.000000873 9 8 0 -76.003678499 0.000000000 0.000000937 0.000000167 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0036784994 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1675.7 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1675.8 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0036784994 E(1)= 0.0 E(2)= -0.2620320793 E(MP2)= -76.2657105786 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1676.3 ( 27.9 MIN) TOTAL WALL CLOCK TIME= 1676.5 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1677.9 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1678.1 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003668970 0.0000376229 0.2651705323 2 1.0 -1.0358817222 0.0001968605 -1.0110847340 3 1.0 1.0380814692 -0.0001929972 -1.0128379855 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1677.9 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1678.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2111103 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1678.4 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1678.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.012785903 -76.012785903 0.022327375 0.029417053 2 1 0 -76.015424420 -0.002638518 0.011000399 0.005669789 3 2 0 -76.015640601 -0.000216181 0.001815346 0.002489805 4 3 0 -76.015670997 -0.000030396 0.000413559 0.000292033 5 4 0 -76.015671856 -0.000000859 0.000328581 0.000102086 6 5 0 -76.015671947 -0.000000092 0.000040395 0.000020136 7 6 0 -76.015671950 -0.000000003 0.000009591 0.000004609 8 7 0 -76.015671950 0.000000000 0.000003124 0.000000821 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0156719503 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1679.4 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1679.7 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0156719503 E(1)= 0.0 E(2)= -0.2587177695 E(MP2)= -76.2743897198 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1680.0 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1680.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1681.6 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1681.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002305488 0.0000084943 0.2517625200 2 1.0 -1.1170361117 0.0002394003 -0.9057377363 3 1.0 1.1194442923 -0.0002351565 -0.9076537802 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1681.7 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1681.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110945 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1682.2 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 1682.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020173614 -76.020173614 0.023200072 0.026608123 2 1 0 -76.022400135 -0.002226521 0.009181531 0.004256386 3 2 0 -76.022548788 -0.000148653 0.001522042 0.001988765 4 3 0 -76.022568021 -0.000019233 0.000428497 0.000264612 5 4 0 -76.022568515 -0.000000495 0.000212822 0.000083976 6 5 0 -76.022568553 -0.000000038 0.000041229 0.000012476 7 6 0 -76.022568555 -0.000000002 0.000006578 0.000003605 8 7 0 -76.022568555 0.000000000 0.000002987 0.000000753 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0225685553 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1683.2 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1683.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0225685553 E(1)= 0.0 E(2)= -0.2559352608 E(MP2)= -76.2785038160 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1683.8 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1684.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1685.4 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1685.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0000942006 -0.0000206342 0.2383545076 2 1.0 -1.1981905013 0.0002819401 -0.8003907386 3 1.0 1.2008071154 -0.0002773159 -0.8024695750 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1685.4 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1685.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109990 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1685.9 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1686.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023542902 -76.023542902 0.023842904 0.022968270 2 1 0 -76.025459192 -0.001916290 0.007757215 0.003795795 3 2 0 -76.025574403 -0.000115211 0.000984210 0.001397977 4 3 0 -76.025584624 -0.000010221 0.000442344 0.000321072 5 4 0 -76.025585219 -0.000000595 0.000189149 0.000065916 6 5 0 -76.025585240 -0.000000021 0.000050221 0.000011410 7 6 0 -76.025585242 -0.000000002 0.000004415 0.000002612 8 7 0 -76.025585242 0.000000000 0.000002546 0.000000731 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0255852419 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1686.9 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1687.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0255852419 E(1)= 0.0 E(2)= -0.2539574468 E(MP2)= -76.2795426887 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1687.5 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1687.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.47 TOTAL CPU TIME = 1689.0 ( 28.1 MIN) TOTAL WALL CLOCK TIME= 1689.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000421475 -0.0000497628 0.2249464953 2 1.0 -1.2793448908 0.0003244799 -0.6950437409 3 1.0 1.2821699386 -0.0003194753 -0.6972853697 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1689.0 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1689.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109973 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1689.5 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1689.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.024326299 -76.024326299 0.023736323 0.018663476 2 1 0 -76.026033562 -0.001707263 0.006780649 0.003672111 3 2 0 -76.026136107 -0.000102545 0.000742232 0.000882699 4 3 0 -76.026139617 -0.000003510 0.000429014 0.000361008 5 4 0 -76.026140243 -0.000000626 0.000170130 0.000042579 6 5 0 -76.026140256 -0.000000013 0.000045564 0.000008539 7 6 0 -76.026140257 -0.000000001 0.000003041 0.000002007 8 7 0 -76.026140257 0.000000000 0.000001568 0.000000467 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0261402570 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1690.5 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1690.9 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0261402570 E(1)= 0.0 E(2)= -0.2528985795 E(MP2)= -76.2790388365 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1691.1 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1691.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1692.6 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1692.8 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001784957 -0.0000788914 0.2115384829 2 1.0 -1.3604992804 0.0003670197 -0.5896967432 3 1.0 1.3635327617 -0.0003616346 -0.5921011645 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1692.6 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1692.8 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109285 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1693.1 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1693.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023760496 -76.023760496 0.021929450 0.013999590 2 1 0 -76.025355212 -0.001594715 0.008702641 0.003795184 3 2 0 -76.025457714 -0.000102502 0.001322159 0.000654789 4 3 0 -76.025459890 -0.000002176 0.000451833 0.000127293 5 4 0 -76.025460031 -0.000000141 0.000079421 0.000056297 6 5 0 -76.025460047 -0.000000016 0.000012184 0.000011102 7 6 0 -76.025460048 -0.000000001 0.000007499 0.000001666 8 7 0 -76.025460048 0.000000000 0.000000744 0.000000475 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0254600477 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1694.1 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1694.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0254600477 E(1)= 0.0 E(2)= -0.2527553471 E(MP2)= -76.2782153948 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1694.8 ( 28.2 MIN) TOTAL WALL CLOCK TIME= 1695.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.47 TOTAL CPU TIME = 1696.2 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1696.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003148439 -0.0001080199 0.1981304706 2 1.0 -1.4416536699 0.0004095596 -0.4843497455 3 1.0 1.4448955848 -0.0004037940 -0.4869169592 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1696.2 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1696.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2108035 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1696.8 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1697.0 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.022558905 -76.022558905 0.018446682 0.014398924 2 1 0 -76.024124493 -0.001565588 0.008997623 0.004186862 3 2 0 -76.024235981 -0.000111488 0.002064921 0.001029013 4 3 0 -76.024241507 -0.000005525 0.000418476 0.000370488 5 4 0 -76.024242322 -0.000000816 0.000189283 0.000058203 6 5 0 -76.024242349 -0.000000027 0.000057850 0.000012003 7 6 0 -76.024242351 -0.000000002 0.000008216 0.000003487 8 7 0 -76.024242351 0.000000000 0.000001979 0.000000961 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0242423512 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1697.8 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1697.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0242423512 E(1)= 0.0 E(2)= -0.2534413876 E(MP2)= -76.2776837388 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1698.4 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1698.6 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1699.8 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1700.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004511920 -0.0001371485 0.1847224582 2 1.0 -1.5228080595 0.0004520994 -0.3790027479 3 1.0 1.5262584079 -0.0004459534 -0.3817327540 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1699.8 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1700.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106682 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1700.4 ( 28.3 MIN) TOTAL WALL CLOCK TIME= 1700.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.020769981 -76.020769981 0.015284053 0.015143254 2 1 0 -76.022383563 -0.001613581 0.007307890 0.004630594 3 2 0 -76.022514825 -0.000131262 0.002748144 0.001321743 4 3 0 -76.022527023 -0.000012198 0.000508491 0.000391956 5 4 0 -76.022527965 -0.000000943 0.000239255 0.000087992 6 5 0 -76.022528037 -0.000000072 0.000060086 0.000020189 7 6 0 -76.022528041 -0.000000004 0.000010867 0.000005425 8 7 0 -76.022528042 0.000000000 0.000002867 0.000001441 9 8 0 -76.022528042 0.000000000 0.000000929 0.000000285 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0225280417 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1701.5 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1701.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0225280417 E(1)= 0.0 E(2)= -0.2548213990 E(MP2)= -76.2773494408 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1702.1 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1702.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 1703.7 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1704.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005875402 -0.0001662771 0.1713144459 2 1.0 -1.6039624491 0.0004946392 -0.2736557502 3 1.0 1.6076212311 -0.0004881128 -0.2765485488 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1703.7 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1704.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2104591 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1704.2 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1704.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.017904316 -76.017904316 0.013247797 0.015937728 2 1 0 -76.019633910 -0.001729593 0.005660134 0.005143928 3 2 0 -76.019798499 -0.000164589 0.003441509 0.001657315 4 3 0 -76.019818330 -0.000019831 0.000627186 0.000377832 5 4 0 -76.019819809 -0.000001479 0.000288306 0.000135312 6 5 0 -76.019819960 -0.000000151 0.000045022 0.000026477 7 6 0 -76.019819967 -0.000000007 0.000016614 0.000007555 8 7 0 -76.019819968 -0.000000001 0.000003036 0.000001653 9 8 0 -76.019819968 0.000000000 0.000000757 0.000000316 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0198199677 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1705.4 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1705.6 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0198199677 E(1)= 0.0 E(2)= -0.2567244614 E(MP2)= -76.2765444291 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.62 TOTAL CPU TIME = 1706.0 ( 28.4 MIN) TOTAL WALL CLOCK TIME= 1706.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1707.6 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1707.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 9 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007238884 -0.0001954056 0.1579064335 2 1.0 -1.6851168386 0.0005371790 -0.1683087525 3 1.0 1.6889840542 -0.0005302721 -0.1713643435 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1707.6 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1707.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2101374 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1708.1 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1708.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.013230217 -76.013230217 0.012387799 0.016028958 2 1 0 -76.015100644 -0.001870427 0.005690067 0.005614952 3 2 0 -76.015312358 -0.000211714 0.003938987 0.001892569 4 3 0 -76.015341423 -0.000029066 0.001066669 0.000427712 5 4 0 -76.015344306 -0.000002883 0.000322393 0.000172579 6 5 0 -76.015344547 -0.000000241 0.000071298 0.000034695 7 6 0 -76.015344562 -0.000000015 0.000019228 0.000010713 8 7 0 -76.015344563 -0.000000001 0.000003197 0.000002181 9 8 0 -76.015344563 0.000000000 0.000000773 0.000000379 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0153445626 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1709.2 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1709.4 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0153445626 E(1)= 0.0 E(2)= -0.2589543192 E(MP2)= -76.2742988817 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1709.8 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1710.1 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.59 TOTAL CPU TIME = 1711.4 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1711.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007863521 0.0001109292 0.2991199207 2 1.0 -0.7185276866 0.0001905251 -1.2764174722 3 1.0 0.7211904653 -0.0001858773 -1.2785464393 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1711.4 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1711.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112537 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1712.0 ( 28.5 MIN) TOTAL WALL CLOCK TIME= 1712.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.671921122 -75.671921122 0.779692572 0.203737630 2 1 0 -75.788406889 -0.116485767 0.439738714 0.173104859 3 2 0 -75.927866493 -0.139459603 0.065368221 0.042836210 4 3 0 -75.935051400 -0.007184908 0.034694227 0.015305319 5 4 0 -75.936435958 -0.001384557 0.034217550 0.004546749 6 5 0 -75.936612814 -0.000176856 0.012727710 0.004792590 7 6 0 -75.936673506 -0.000060692 0.008316158 0.002464688 8 7 0 -75.936683767 -0.000010261 0.008452546 0.001878869 9 8 0 -75.936690896 -0.000007129 0.002554342 0.001149419 10 9 0 -75.936692382 -0.000001486 0.003457263 0.000777217 11 10 0 -75.936693012 -0.000000630 0.002265710 0.000315413 12 11 0 -75.936693191 -0.000000179 0.000765237 0.000059542 13 12 0 -75.936693225 -0.000000034 0.000192015 0.000030143 14 13 0 -75.936693228 -0.000000004 0.000103923 0.000035574 15 14 0 -75.936693231 -0.000000002 0.000031326 0.000010197 16 15 0 -75.936693231 0.000000000 0.000008391 0.000002991 17 16 0 -75.936693231 0.000000000 0.000003562 0.000000923 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9366932312 AFTER 17 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.12 TOTAL CPU TIME = 1714.1 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1714.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9366932312 E(1)= 0.0 E(2)= -0.2646372662 E(MP2)= -76.2013304974 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1714.7 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1714.9 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 1716.3 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1716.5 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006500039 0.0000818006 0.2857119084 2 1.0 -0.7996820761 0.0002330649 -1.1710704745 3 1.0 0.8025532884 -0.0002280366 -1.1733622341 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1716.3 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1716.5 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113899 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1716.8 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1717.1 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.953849083 -75.953849083 0.023408297 0.035802893 2 1 0 -75.958311044 -0.004461961 0.022290366 0.009459910 3 2 0 -75.958881001 -0.000569957 0.002504524 0.002865504 4 3 0 -75.958949843 -0.000068842 0.000886728 0.000762032 5 4 0 -75.958953304 -0.000003461 0.000756440 0.000140854 6 5 0 -75.958953581 -0.000000277 0.000054264 0.000029080 7 6 0 -75.958953588 -0.000000007 0.000016849 0.000006777 8 7 0 -75.958953589 0.000000000 0.000005916 0.000000868 9 8 0 -75.958953589 0.000000000 0.000001250 0.000000184 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9589535885 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1718.0 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1718.4 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9589535885 E(1)= 0.0 E(2)= -0.2621047089 E(MP2)= -76.2210582974 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1718.6 ( 28.6 MIN) TOTAL WALL CLOCK TIME= 1718.7 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1720.2 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1720.3 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005136558 0.0000526721 0.2723038960 2 1.0 -0.8808364657 0.0002756047 -1.0657234768 3 1.0 0.8839161115 -0.0002701960 -1.0681780289 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1720.2 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1720.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114100 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1720.7 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1721.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.968523120 -75.968523120 0.026007798 0.036433930 2 1 0 -75.972303443 -0.003780322 0.017890334 0.007651483 3 2 0 -75.972683337 -0.000379895 0.002465528 0.002828747 4 3 0 -75.972729621 -0.000046284 0.000510152 0.000533978 5 4 0 -75.972731276 -0.000001655 0.000501024 0.000110491 6 5 0 -75.972731423 -0.000000147 0.000055126 0.000022921 7 6 0 -75.972731427 -0.000000004 0.000009928 0.000005022 8 7 0 -75.972731427 0.000000000 0.000003831 0.000000888 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9727314274 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1721.7 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1721.9 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9727314274 E(1)= 0.0 E(2)= -0.2588106176 E(MP2)= -76.2315420450 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1722.3 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1722.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1723.9 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1724.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003773076 0.0000235435 0.2588958836 2 1.0 -0.9619908552 0.0003181445 -0.9603764791 3 1.0 0.9652789346 -0.0003123554 -0.9629938236 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1723.9 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1724.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113569 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1724.4 ( 28.7 MIN) TOTAL WALL CLOCK TIME= 1724.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.976109911 -75.976109911 0.027976898 0.034755704 2 1 0 -75.979338242 -0.003228331 0.014307659 0.006005196 3 2 0 -75.979594364 -0.000256122 0.002989693 0.002640253 4 3 0 -75.979625796 -0.000031432 0.000369522 0.000367748 5 4 0 -75.979626587 -0.000000791 0.000266072 0.000097211 6 5 0 -75.979626650 -0.000000063 0.000041673 0.000017120 7 6 0 -75.979626652 -0.000000002 0.000006391 0.000003859 8 7 0 -75.979626652 0.000000000 0.000002391 0.000000933 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9796266523 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1725.4 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1725.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9796266523 E(1)= 0.0 E(2)= -0.2555381100 E(MP2)= -76.2351647624 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1726.0 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1726.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1727.5 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1727.7 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002409594 -0.0000055851 0.2454878713 2 1.0 -1.0431452448 0.0003606843 -0.8550294814 3 1.0 1.0466417578 -0.0003545148 -0.8578096184 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1727.5 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1727.7 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113412 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1728.0 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1728.3 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978662827 -75.978662827 0.028989869 0.031711776 2 1 0 -75.981445828 -0.002783001 0.011520989 0.004581068 3 2 0 -75.981628720 -0.000182891 0.002518037 0.002230900 4 3 0 -75.981649723 -0.000021004 0.000411865 0.000273448 5 4 0 -75.981650264 -0.000000541 0.000165362 0.000078627 6 5 0 -75.981650294 -0.000000030 0.000025754 0.000009852 7 6 0 -75.981650295 -0.000000001 0.000004563 0.000002700 8 7 0 -75.981650295 0.000000000 0.000001987 0.000000636 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9816502952 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1729.1 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1729.3 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9816502952 E(1)= 0.0 E(2)= -0.2527940479 E(MP2)= -76.2344443431 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1729.6 ( 28.8 MIN) TOTAL WALL CLOCK TIME= 1729.9 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1731.1 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1731.5 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001046113 -0.0000347136 0.2320798589 2 1.0 -1.1242996343 0.0004032241 -0.7496824837 3 1.0 1.1280045809 -0.0003966741 -0.7526254131 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1731.1 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1731.5 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113478 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1731.7 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1731.8 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978650624 -75.978650624 0.029179066 0.027508011 2 1 0 -75.981078808 -0.002428184 0.009331430 0.004294372 3 2 0 -75.981222019 -0.000143211 0.001378687 0.001631144 4 3 0 -75.981234066 -0.000012047 0.000453486 0.000341803 5 4 0 -75.981234726 -0.000000660 0.000144892 0.000058792 6 5 0 -75.981234748 -0.000000022 0.000023446 0.000014129 7 6 0 -75.981234750 -0.000000001 0.000004071 0.000002033 8 7 0 -75.981234750 0.000000000 0.000002273 0.000000457 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9812347496 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1732.7 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1733.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9812347496 E(1)= 0.0 E(2)= -0.2508689672 E(MP2)= -76.2321037168 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1733.3 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1733.4 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1734.8 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1735.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000317369 -0.0000638422 0.2186718466 2 1.0 -1.2054540239 0.0004457639 -0.6443354861 3 1.0 1.2093674040 -0.0004388335 -0.6474412079 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1734.8 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1735.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112946 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1735.3 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1735.7 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.978513815 -75.978513815 0.027588633 0.022432349 2 1 0 -75.980689525 -0.002175710 0.007837789 0.004018126 3 2 0 -75.980815143 -0.000125619 0.000743282 0.001079101 4 3 0 -75.980819963 -0.000004819 0.000447627 0.000345648 5 4 0 -75.980820696 -0.000000733 0.000150234 0.000034928 6 5 0 -75.980820711 -0.000000016 0.000027136 0.000008768 7 6 0 -75.980820712 -0.000000001 0.000003543 0.000001909 8 7 0 -75.980820712 0.000000000 0.000002333 0.000000426 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9808207124 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1736.3 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1736.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9808207124 E(1)= 0.0 E(2)= -0.2498879309 E(MP2)= -76.2307086434 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1736.9 ( 28.9 MIN) TOTAL WALL CLOCK TIME= 1737.3 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1738.4 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1738.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001680851 -0.0000929708 0.2052638342 2 1.0 -1.2866084135 0.0004883038 -0.5389884884 3 1.0 1.2907302271 -0.0004809929 -0.5422570027 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1738.4 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1738.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112818 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1738.9 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1739.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.980100212 -75.980100212 0.023552292 0.017671553 2 1 0 -75.982134079 -0.002033867 0.009191386 0.003861609 3 2 0 -75.982256973 -0.000122894 0.001141846 0.000606954 4 3 0 -75.982259614 -0.000002641 0.000439047 0.000109414 5 4 0 -75.982259759 -0.000000146 0.000066595 0.000021265 6 5 0 -75.982259762 -0.000000003 0.000010766 0.000003840 7 6 0 -75.982259763 0.000000000 0.000001998 0.000000761 8 7 0 -75.982259763 0.000000000 0.000001080 0.000000235 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9822597626 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1739.9 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1740.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9822597626 E(1)= 0.0 E(2)= -0.2498531073 E(MP2)= -76.2321128700 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1740.5 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1740.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1742.0 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1742.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0003044333 -0.0001220993 0.1918558219 2 1.0 -1.3677628030 0.0005308436 -0.4336414907 3 1.0 1.3720930503 -0.0005231522 -0.4370727974 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1742.0 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1742.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112469 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1742.5 ( 29.0 MIN) TOTAL WALL CLOCK TIME= 1742.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.984163982 -75.984163982 0.020007341 0.017544008 2 1 0 -75.986146507 -0.001982525 0.009767045 0.004441605 3 2 0 -75.986278204 -0.000131697 0.002026203 0.001190020 4 3 0 -75.986283539 -0.000005335 0.000503860 0.000314284 5 4 0 -75.986284330 -0.000000792 0.000172460 0.000054727 6 5 0 -75.986284347 -0.000000016 0.000047167 0.000008991 7 6 0 -75.986284348 -0.000000001 0.000005593 0.000001559 8 7 0 -75.986284348 0.000000000 0.000000934 0.000000369 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9862843477 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1743.5 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1744.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9862843477 E(1)= 0.0 E(2)= -0.2506724951 E(MP2)= -76.2369568428 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1744.1 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1744.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1745.6 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1745.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004407814 -0.0001512279 0.1784478095 2 1.0 -1.4489171926 0.0005733834 -0.3282944930 3 1.0 1.4534558734 -0.0005653116 -0.3318885922 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1745.6 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1745.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2110927 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1746.1 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1746.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.990171176 -75.990171176 0.016431165 0.018188347 2 1 0 -75.992186108 -0.002014932 0.007860302 0.005238896 3 2 0 -75.992337727 -0.000151619 0.003002437 0.001325441 4 3 0 -75.992349580 -0.000011853 0.000666368 0.000391361 5 4 0 -75.992350542 -0.000000962 0.000237656 0.000071104 6 5 0 -75.992350591 -0.000000049 0.000063675 0.000012207 7 6 0 -75.992350594 -0.000000002 0.000011537 0.000004258 8 7 0 -75.992350594 0.000000000 0.000001815 0.000000922 9 8 0 -75.992350594 0.000000000 0.000000680 0.000000249 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9923505937 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1747.3 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1747.5 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9923505937 E(1)= 0.0 E(2)= -0.2521910243 E(MP2)= -76.2445416180 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1747.9 ( 29.1 MIN) TOTAL WALL CLOCK TIME= 1748.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1749.3 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1749.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005771296 -0.0001803565 0.1650397972 2 1.0 -1.5300715821 0.0006159232 -0.2229474953 3 1.0 1.5348186965 -0.0006074710 -0.2267043869 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1749.4 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1749.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109000 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1749.9 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1750.1 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.996625072 -75.996625072 0.013180879 0.019025685 2 1 0 -75.998756070 -0.002130998 0.005883084 0.005741583 3 2 0 -75.998939560 -0.000183490 0.003915518 0.001524899 4 3 0 -75.998958944 -0.000019384 0.000815546 0.000382625 5 4 0 -75.998960228 -0.000001283 0.000291872 0.000114121 6 5 0 -75.998960342 -0.000000114 0.000054791 0.000023310 7 6 0 -75.998960347 -0.000000005 0.000015527 0.000006948 8 7 0 -75.998960348 -0.000000001 0.000002892 0.000001422 9 8 0 -75.998960348 0.000000000 0.000000780 0.000000327 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9989603479 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1751.0 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1751.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9989603479 E(1)= 0.0 E(2)= -0.2542170927 E(MP2)= -76.2531774405 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1751.6 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1752.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1753.1 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1753.3 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 10 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007134778 -0.0002094850 0.1516317848 2 1.0 -1.6112259717 0.0006584630 -0.1176004976 3 1.0 1.6161815196 -0.0006496304 -0.1215201817 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1753.1 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1753.3 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2106298 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1753.6 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1753.9 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.001691990 -76.001691990 0.012557027 0.019027120 2 1 0 -76.003965792 -0.002273802 0.005592073 0.005832025 3 2 0 -76.004191470 -0.000225678 0.004396531 0.001701623 4 3 0 -76.004219553 -0.000028082 0.000954015 0.000375082 5 4 0 -76.004221899 -0.000002346 0.000344796 0.000156373 6 5 0 -76.004222110 -0.000000211 0.000058009 0.000032042 7 6 0 -76.004222121 -0.000000011 0.000020252 0.000009517 8 7 0 -76.004222121 -0.000000001 0.000003269 0.000001818 9 8 0 -76.004222121 0.000000000 0.000000725 0.000000401 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0042221215 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1754.7 ( 29.2 MIN) TOTAL WALL CLOCK TIME= 1755.2 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -76.0042221215 E(1)= 0.0 E(2)= -0.2565470485 E(MP2)= -76.2607691700 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1755.4 ( 29.3 MIN) TOTAL WALL CLOCK TIME= 1755.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1756.8 ( 29.3 MIN) TOTAL WALL CLOCK TIME= 1757.1 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0007967627 0.0000968498 0.2928452720 2 1.0 -0.6446368196 0.0003118091 -1.2257092173 3 1.0 0.6483879307 -0.0003052355 -1.2287022775 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1756.9 ( 29.3 MIN) TOTAL WALL CLOCK TIME= 1757.1 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114908 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1757.4 ( 29.3 MIN) TOTAL WALL CLOCK TIME= 1757.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.559344475 -75.559344475 1.016339122 0.236596346 2 1 0 -75.658131730 -0.098787255 0.591182147 0.260983277 3 2 0 -75.882597576 -0.224465846 0.100284241 0.048623199 4 3 0 -75.891529317 -0.008931741 0.045614296 0.022360037 5 4 0 -75.893628470 -0.002099153 0.049389787 0.007458650 6 5 0 -75.893961820 -0.000333350 0.017749857 0.005870031 7 6 0 -75.894071282 -0.000109462 0.016760198 0.003104542 8 7 0 -75.894079719 -0.000008437 0.006385344 0.003197615 9 8 0 -75.894107010 -0.000027291 0.005354765 0.001917276 10 9 0 -75.894110006 -0.000002996 0.006985827 0.001357403 11 10 0 -75.894111536 -0.000001530 0.004255592 0.000625973 12 11 0 -75.894112023 -0.000000487 0.002597451 0.000203127 13 12 0 -75.894112175 -0.000000152 0.000853954 0.000164039 14 13 0 -75.894112212 -0.000000037 0.000520386 0.000098668 15 14 0 -75.894112232 -0.000000020 0.000033276 0.000016104 16 15 0 -75.894112233 -0.000000001 0.000040542 0.000005913 17 16 0 -75.894112234 0.000000000 0.000008769 0.000001361 18 17 0 -75.894112234 0.000000000 0.000004826 0.000000801 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8941122336 AFTER 18 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.25 TOTAL CPU TIME = 1759.6 ( 29.3 MIN) TOTAL WALL CLOCK TIME= 1760.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8941122336 E(1)= 0.0 E(2)= -0.2614019185 E(MP2)= -76.1555141521 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1760.2 ( 29.3 MIN) TOTAL WALL CLOCK TIME= 1760.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 1761.9 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1762.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006604145 0.0000677212 0.2794372597 2 1.0 -0.7257912092 0.0003543489 -1.1203622196 3 1.0 0.7297507538 -0.0003473949 -1.1235180723 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1761.9 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1762.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115276 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1762.4 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1762.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.908059346 -75.908059346 0.028169441 0.036159021 2 1 0 -75.913242600 -0.005183254 0.031997611 0.010043772 3 2 0 -75.913866027 -0.000623427 0.004792403 0.003021373 4 3 0 -75.913935247 -0.000069220 0.000932133 0.000538624 5 4 0 -75.913938128 -0.000002881 0.000747000 0.000126941 6 5 0 -75.913938338 -0.000000210 0.000076121 0.000025339 7 6 0 -75.913938344 -0.000000005 0.000037196 0.000006876 8 7 0 -75.913938344 0.000000000 0.000005287 0.000000799 9 8 0 -75.913938344 0.000000000 0.000001136 0.000000127 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9139383441 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1763.5 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1763.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9139383441 E(1)= 0.0 E(2)= -0.2589457409 E(MP2)= -76.1728840850 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1764.1 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1764.5 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.60 TOTAL CPU TIME = 1765.7 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1766.1 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005240664 0.0000385927 0.2660292473 2 1.0 -0.8069455987 0.0003968887 -1.0150152220 3 1.0 0.8111135770 -0.0003895542 -1.0183338670 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1765.7 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1766.1 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114870 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1766.3 ( 29.4 MIN) TOTAL WALL CLOCK TIME= 1766.7 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.916147050 -75.916147050 0.031101845 0.040005669 2 1 0 -75.920667209 -0.004520159 0.025518016 0.008152761 3 2 0 -75.921110653 -0.000443443 0.003553359 0.002854305 4 3 0 -75.921157851 -0.000047199 0.000676875 0.000558048 5 4 0 -75.921159373 -0.000001522 0.000461262 0.000107978 6 5 0 -75.921159480 -0.000000107 0.000049010 0.000017055 7 6 0 -75.921159483 -0.000000003 0.000009800 0.000004758 8 7 0 -75.921159483 0.000000000 0.000003243 0.000000846 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9211594831 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1767.3 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1767.7 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9211594831 E(1)= 0.0 E(2)= -0.2557450031 E(MP2)= -76.1769044862 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1767.8 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1768.3 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1769.5 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1769.9 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003877182 0.0000094641 0.2526212349 2 1.0 -0.8880999883 0.0004394285 -0.9096682243 3 1.0 0.8924764001 -0.0004317136 -0.9131496618 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1769.5 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1769.9 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114381 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1770.0 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1770.2 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.915376715 -75.915376715 0.032770636 0.039946245 2 1 0 -75.919340458 -0.003963743 0.019914468 0.006514440 3 2 0 -75.919659675 -0.000319218 0.004116151 0.002835085 4 3 0 -75.919693554 -0.000033879 0.000534607 0.000452358 5 4 0 -75.919694427 -0.000000873 0.000237611 0.000095694 6 5 0 -75.919694478 -0.000000051 0.000027358 0.000014561 7 6 0 -75.919694479 -0.000000002 0.000005120 0.000003398 8 7 0 -75.919694480 0.000000000 0.000001809 0.000000840 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9196944795 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1771.0 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1771.2 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9196944795 E(1)= 0.0 E(2)= -0.2525397426 E(MP2)= -76.1722342221 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1771.6 ( 29.5 MIN) TOTAL WALL CLOCK TIME= 1771.8 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.47 TOTAL CPU TIME = 1773.1 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1773.4 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002513700 -0.0000196645 0.2392132226 2 1.0 -0.9692543779 0.0004819683 -0.8043212266 3 1.0 0.9738392232 -0.0004738730 -0.8079654566 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1773.1 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1773.4 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114712 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1773.6 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1774.1 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.909924812 -75.909924812 0.033791054 0.037173246 2 1 0 -75.913428074 -0.003503262 0.015325701 0.005349816 3 2 0 -75.913665072 -0.000236999 0.003602896 0.002554944 4 3 0 -75.913689492 -0.000024420 0.000483039 0.000351860 5 4 0 -75.913690164 -0.000000671 0.000129987 0.000075742 6 5 0 -75.913690197 -0.000000033 0.000019460 0.000010274 7 6 0 -75.913690198 -0.000000001 0.000004515 0.000001772 8 7 0 -75.913690198 0.000000000 0.000002134 0.000000386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9136901977 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1774.6 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1775.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9136901977 E(1)= 0.0 E(2)= -0.2498435263 E(MP2)= -76.1635337240 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1775.2 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1775.7 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1776.7 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1777.0 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001150219 -0.0000487930 0.2258052102 2 1.0 -1.0504087674 0.0005245081 -0.6989742289 3 1.0 1.0552020463 -0.0005160324 -0.7027812513 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1776.7 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1777.0 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114948 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1777.2 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1777.6 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.904272270 -75.904272270 0.033535815 0.032498254 2 1 0 -75.907382412 -0.003110142 0.011766709 0.004990192 3 2 0 -75.907568977 -0.000186565 0.002306934 0.001949788 4 3 0 -75.907584437 -0.000015460 0.000479887 0.000393072 5 4 0 -75.907585218 -0.000000781 0.000126153 0.000054068 6 5 0 -75.907585247 -0.000000030 0.000011554 0.000013276 7 6 0 -75.907585248 -0.000000001 0.000006244 0.000002131 8 7 0 -75.907585249 0.000000000 0.000002996 0.000000502 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9075852485 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1778.2 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1778.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9075852485 E(1)= 0.0 E(2)= -0.2479736164 E(MP2)= -76.1555588649 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1778.8 ( 29.6 MIN) TOTAL WALL CLOCK TIME= 1779.2 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1780.3 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1780.8 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000213263 -0.0000779216 0.2123971979 2 1.0 -1.1315631570 0.0005670480 -0.5936272312 3 1.0 1.1365648695 -0.0005581917 -0.5975970461 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1780.3 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1780.8 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114539 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1780.8 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1781.1 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.902478298 -75.902478298 0.030612600 0.026249956 2 1 0 -75.905287574 -0.002809276 0.009372674 0.004554407 3 2 0 -75.905448310 -0.000160737 0.000901426 0.001300432 4 3 0 -75.905455525 -0.000007214 0.000469662 0.000406027 5 4 0 -75.905456448 -0.000000923 0.000134055 0.000044467 6 5 0 -75.905456474 -0.000000026 0.000012512 0.000012475 7 6 0 -75.905456475 -0.000000002 0.000007395 0.000002484 8 7 0 -75.905456475 0.000000000 0.000003184 0.000000579 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9054564753 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1781.9 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1782.1 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9054564753 E(1)= 0.0 E(2)= -0.2470708131 E(MP2)= -76.1525272884 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1782.4 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1782.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1783.9 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1784.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001576745 -0.0001070502 0.1989891855 2 1.0 -1.2127175465 0.0006095878 -0.4882802335 3 1.0 1.2179276926 -0.0006003511 -0.4924128408 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1783.9 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1784.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114416 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1784.5 ( 29.7 MIN) TOTAL WALL CLOCK TIME= 1785.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.907308070 -75.907308070 0.024247418 0.022095271 2 1 0 -75.909936529 -0.002628459 0.009580655 0.004166911 3 2 0 -75.910089601 -0.000153072 0.001002060 0.000679630 4 3 0 -75.910093348 -0.000003747 0.000452638 0.000184516 5 4 0 -75.910093588 -0.000000240 0.000088535 0.000053495 6 5 0 -75.910093609 -0.000000021 0.000012596 0.000011822 7 6 0 -75.910093610 -0.000000001 0.000003071 0.000002964 8 7 0 -75.910093611 0.000000000 0.000002174 0.000000496 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9100936106 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1785.5 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1785.9 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9100936106 E(1)= 0.0 E(2)= -0.2471430426 E(MP2)= -76.1572366532 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1786.1 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1786.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1787.5 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1787.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002940226 -0.0001361787 0.1855811732 2 1.0 -1.2938719361 0.0006521276 -0.3829332358 3 1.0 1.2992905157 -0.0006425105 -0.3872286356 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1787.5 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1787.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114220 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1788.1 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1788.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.919475057 -75.919475057 0.022970462 0.021275819 2 1 0 -75.922010708 -0.002535651 0.010577288 0.005028379 3 2 0 -75.922170203 -0.000159495 0.001943611 0.001264139 4 3 0 -75.922175960 -0.000005757 0.000560697 0.000308508 5 4 0 -75.922176753 -0.000000794 0.000136903 0.000049513 6 5 0 -75.922176771 -0.000000017 0.000031555 0.000009210 7 6 0 -75.922176772 -0.000000001 0.000001964 0.000001779 8 7 0 -75.922176772 0.000000000 0.000002577 0.000000475 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9221767717 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1789.1 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1789.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9221767717 E(1)= 0.0 E(2)= -0.2480904358 E(MP2)= -76.1702672075 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1789.7 ( 29.8 MIN) TOTAL WALL CLOCK TIME= 1790.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1791.2 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1791.7 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004303708 -0.0001653073 0.1721731608 2 1.0 -1.3750263256 0.0006946674 -0.2775862381 3 1.0 1.3806533388 -0.0006846698 -0.2820444303 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1791.2 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1791.7 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2113753 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1791.7 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1792.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.937373437 -75.937373437 0.017603496 0.021497187 2 1 0 -75.939896842 -0.002523405 0.008407640 0.005911415 3 2 0 -75.940075364 -0.000178522 0.003176651 0.001559672 4 3 0 -75.940087337 -0.000011974 0.000835123 0.000402207 5 4 0 -75.940088401 -0.000001064 0.000234907 0.000067007 6 5 0 -75.940088441 -0.000000040 0.000052910 0.000010601 7 6 0 -75.940088442 -0.000000001 0.000009201 0.000002988 8 7 0 -75.940088443 0.000000000 0.000001311 0.000000476 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9400884425 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1792.7 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1793.0 SECONDS, CPU UTILIZATION IS 99.99% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9400884425 E(1)= 0.0 E(2)= -0.2497322646 E(MP2)= -76.1898207071 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1793.3 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1793.6 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1794.8 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1795.2 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005667190 -0.0001944359 0.1587651484 2 1.0 -1.4561807152 0.0007372072 -0.1722392404 3 1.0 1.4620161620 -0.0007268292 -0.1768602251 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1794.8 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1795.2 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112276 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1795.3 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1795.8 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.957771867 -75.957771867 0.014145107 0.022222722 2 1 0 -75.960392709 -0.002620842 0.006984636 0.006416367 3 2 0 -75.960600095 -0.000207386 0.004378650 0.001560964 4 3 0 -75.960619248 -0.000019153 0.001033980 0.000382271 5 4 0 -75.960620446 -0.000001198 0.000289238 0.000092681 6 5 0 -75.960620530 -0.000000084 0.000059214 0.000015967 7 6 0 -75.960620533 -0.000000003 0.000015128 0.000005752 8 7 0 -75.960620534 0.000000000 0.000002196 0.000000955 9 8 0 -75.960620534 0.000000000 0.000000665 0.000000297 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9606205336 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1796.4 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 1796.8 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9606205336 E(1)= 0.0 E(2)= -0.2518508190 E(MP2)= -76.2124713526 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1797.1 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1797.4 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1798.5 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1799.0 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 11 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0007030671 -0.0002235644 0.1453571361 2 1.0 -1.5373351048 0.0007797470 -0.0668922428 3 1.0 1.5433789851 -0.0007689886 -0.0716760199 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1798.5 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1799.0 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2109920 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1799.1 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1799.4 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.977054715 -75.977054715 0.013862819 0.022088829 2 1 0 -75.979815961 -0.002761246 0.005506297 0.006385206 3 2 0 -75.980057649 -0.000241687 0.004854230 0.001749371 4 3 0 -75.980084484 -0.000026836 0.001132701 0.000370189 5 4 0 -75.980086389 -0.000001904 0.000350690 0.000134386 6 5 0 -75.980086558 -0.000000170 0.000053027 0.000027716 7 6 0 -75.980086566 -0.000000007 0.000019030 0.000008035 8 7 0 -75.980086567 -0.000000001 0.000003085 0.000001278 9 8 0 -75.980086567 0.000000000 0.000000812 0.000000378 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9800865667 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1800.2 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1800.6 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9800865667 E(1)= 0.0 E(2)= -0.2542357184 E(MP2)= -76.2343222850 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1800.8 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1801.3 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1802.3 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1802.6 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 1 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0008071733 0.0000827704 0.2865706233 2 1.0 -0.5707459527 0.0004330931 -1.1750009625 3 1.0 0.5755853962 -0.0004245937 -1.1788581157 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1802.3 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1802.6 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115669 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1802.8 ( 30.0 MIN) TOTAL WALL CLOCK TIME= 1803.2 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.389659791 -75.389659791 0.255170233 0.296052796 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.777938313 -0.388278522 0.090443179 0.092052622 3 2 0 -75.814131386 -0.036193072 0.058845367 0.047929850 4 3 0 -75.827583886 -0.013452500 0.010361283 0.005808470 5 4 0 -75.827850980 -0.000267094 0.003210592 0.001675815 6 5 0 -75.827864909 -0.000013930 0.000504833 0.000427544 7 6 0 -75.827865430 -0.000000521 0.000083802 0.000045867 8 7 0 -75.827865459 -0.000000029 0.000048589 0.000011159 9 8 0 -75.827865459 -0.000000001 0.000008541 0.000001403 10 9 0 -75.827865459 0.000000000 0.000001045 0.000000314 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8278654594 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.26 TOTAL CPU TIME = 1804.1 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1804.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8278654594 E(1)= 0.0 E(2)= -0.2582155386 E(MP2)= -76.0860809980 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1804.7 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1805.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.62 TOTAL CPU TIME = 1806.3 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1806.7 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 2 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0006708252 0.0000536418 0.2731626109 2 1.0 -0.6519003423 0.0004756329 -1.0696539648 3 1.0 0.6569482193 -0.0004667531 -1.0736739104 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1806.3 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1806.7 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115549 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1806.8 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1807.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.838197431 -75.838197431 0.032874175 0.040791234 2 1 0 -75.844139587 -0.005942155 0.048812749 0.011000796 3 2 0 -75.844827557 -0.000687971 0.009792546 0.003490333 4 3 0 -75.844899458 -0.000071901 0.001408966 0.000617401 5 4 0 -75.844902298 -0.000002840 0.001014661 0.000117719 6 5 0 -75.844902445 -0.000000147 0.000078050 0.000018990 7 6 0 -75.844902448 -0.000000004 0.000057681 0.000005806 8 7 0 -75.844902449 0.000000000 0.000006418 0.000000815 9 8 0 -75.844902449 0.000000000 0.000000854 0.000000126 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8449024485 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1808.0 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1808.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8449024485 E(1)= 0.0 E(2)= -0.2558970175 E(MP2)= -76.1007994661 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1808.6 ( 30.1 MIN) TOTAL WALL CLOCK TIME= 1809.0 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 11 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.61 TOTAL CPU TIME = 1810.2 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1810.6 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 3 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0005344770 0.0000245133 0.2597545986 2 1.0 -0.7330547318 0.0005181727 -0.9643069671 3 1.0 0.7383110424 -0.0005089125 -0.9684897052 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1810.2 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1810.6 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115288 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1810.7 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1811.2 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.836281673 -75.836281673 0.035521982 0.037855890 2 1 0 -75.841652930 -0.005371257 0.039095713 0.009053943 3 2 0 -75.842192420 -0.000539490 0.006648754 0.003060248 4 3 0 -75.842242648 -0.000050228 0.000624175 0.000522437 5 4 0 -75.842244319 -0.000001671 0.000431816 0.000110668 6 5 0 -75.842244406 -0.000000087 0.000025206 0.000012919 7 6 0 -75.842244408 -0.000000002 0.000016680 0.000004156 8 7 0 -75.842244408 0.000000000 0.000002540 0.000000736 9 8 0 -75.842244408 0.000000000 0.000000493 0.000000153 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8422444079 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1811.8 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1812.2 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8422444079 E(1)= 0.0 E(2)= -0.2528436742 E(MP2)= -76.0950880820 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1812.4 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1812.8 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1813.9 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1814.4 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 4 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0003981288 -0.0000046153 0.2463465862 2 1.0 -0.8142091214 0.0005607125 -0.8589599694 3 1.0 0.8196738655 -0.0005510719 -0.8633055000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1813.9 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1814.4 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115009 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 1814.5 ( 30.2 MIN) TOTAL WALL CLOCK TIME= 1814.7 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.822351729 -75.822351729 0.036198322 0.039761577 2 1 0 -75.827211517 -0.004859788 0.029472602 0.007338440 3 2 0 -75.827629343 -0.000417826 0.005123238 0.003078055 4 3 0 -75.827667365 -0.000038021 0.000705835 0.000536640 5 4 0 -75.827668495 -0.000001130 0.000227912 0.000095678 6 5 0 -75.827668548 -0.000000053 0.000026901 0.000012367 7 6 0 -75.827668549 -0.000000001 0.000005041 0.000002878 8 7 0 -75.827668550 0.000000000 0.000002024 0.000000616 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8276685496 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1815.5 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1816.0 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8276685496 E(1)= 0.0 E(2)= -0.2497394596 E(MP2)= -76.0774080092 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1816.1 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1816.3 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1817.5 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1817.9 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 5 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0002617807 -0.0000337439 0.2329385739 2 1.0 -0.8953635109 0.0006032523 -0.7536129717 3 1.0 0.9010366887 -0.0005932312 -0.7581212947 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1817.5 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1817.9 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115533 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1818.1 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1818.6 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.804070525 -75.804070525 0.036605282 0.039438830 2 1 0 -75.808490205 -0.004419680 0.021725284 0.006391847 3 2 0 -75.808813056 -0.000322851 0.004725611 0.002931180 4 3 0 -75.808842859 -0.000029803 0.000595379 0.000446853 5 4 0 -75.808843752 -0.000000894 0.000124857 0.000073530 6 5 0 -75.808843793 -0.000000041 0.000024382 0.000012319 7 6 0 -75.808843794 -0.000000001 0.000008351 0.000001695 8 7 0 -75.808843794 0.000000000 0.000002710 0.000000377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8088437942 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1819.1 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1819.5 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8088437942 E(1)= 0.0 E(2)= -0.2471022773 E(MP2)= -76.0559460714 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1819.7 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 1820.2 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1821.2 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1821.4 SECONDS, CPU UTILIZATION IS 99.99% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 6 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 -0.0001254325 -0.0000628724 0.2195305615 2 1.0 -0.9765179005 0.0006457921 -0.6482659740 3 1.0 0.9823995118 -0.0006353906 -0.6529370895 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1821.2 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1821.4 SECONDS, CPU UTILIZATION IS 99.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115726 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1821.7 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1822.1 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.789260148 -75.789260148 0.035996620 0.036008191 2 1 0 -75.793273200 -0.004013052 0.015905739 0.005926639 3 2 0 -75.793527516 -0.000254315 0.003384809 0.002367615 4 3 0 -75.793548612 -0.000021096 0.000566016 0.000444406 5 4 0 -75.793549564 -0.000000952 0.000121608 0.000058666 6 5 0 -75.793549604 -0.000000040 0.000020136 0.000011591 7 6 0 -75.793549606 -0.000000001 0.000008931 0.000002481 8 7 0 -75.793549606 0.000000000 0.000002895 0.000000508 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7935496056 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1822.7 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1823.0 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7935496056 E(1)= 0.0 E(2)= -0.2452880883 E(MP2)= -76.0388376938 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1823.3 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1823.7 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1824.8 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1825.3 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 7 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0000109157 -0.0000920010 0.2061225492 2 1.0 -1.0576722900 0.0006883320 -0.5429189763 3 1.0 1.0637623349 -0.0006775500 -0.5477528842 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1824.8 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1825.3 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115035 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1825.3 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1825.6 SECONDS, CPU UTILIZATION IS 99.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.784656029 -75.784656029 0.032201366 0.029467859 2 1 0 -75.788324747 -0.003668718 0.012514112 0.005300957 3 2 0 -75.788539495 -0.000214748 0.001371100 0.001550949 4 3 0 -75.788550834 -0.000011339 0.000489831 0.000491848 5 4 0 -75.788552029 -0.000001196 0.000118995 0.000061212 6 5 0 -75.788552069 -0.000000040 0.000019762 0.000016615 7 6 0 -75.788552072 -0.000000002 0.000009730 0.000003470 8 7 0 -75.788552072 0.000000000 0.000002980 0.000000733 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7885520719 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.01 TOTAL CPU TIME = 1826.3 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1826.9 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7885520719 E(1)= 0.0 E(2)= -0.2444647542 E(MP2)= -76.0330168260 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1826.9 ( 30.4 MIN) TOTAL WALL CLOCK TIME= 1827.2 SECONDS, CPU UTILIZATION IS 99.99% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1828.4 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1828.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 8 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0001472638 -0.0001211296 0.1927145368 2 1.0 -1.1388266796 0.0007308718 -0.4375719787 3 1.0 1.1451251581 -0.0007197093 -0.4425686790 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1828.4 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1828.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115621 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1829.0 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1829.4 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.794424179 -75.794424179 0.026270614 0.027165953 2 1 0 -75.797859954 -0.003435775 0.010229907 0.004664971 3 2 0 -75.798058603 -0.000198649 0.000897528 0.000877751 4 3 0 -75.798064408 -0.000005805 0.000480356 0.000263886 5 4 0 -75.798064889 -0.000000481 0.000115746 0.000073084 6 5 0 -75.798064932 -0.000000043 0.000025659 0.000011975 7 6 0 -75.798064934 -0.000000002 0.000006884 0.000003014 8 7 0 -75.798064934 0.000000000 0.000002412 0.000000624 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.7980649342 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1830.0 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1830.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.7980649342 E(1)= 0.0 E(2)= -0.2446452804 E(MP2)= -76.0427102146 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1830.6 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1831.0 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 9 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.37 TOTAL CPU TIME = 1831.9 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1832.3 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 9 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0002836120 -0.0001502581 0.1793065245 2 1.0 -1.2199810692 0.0007734116 -0.3322249810 3 1.0 1.2264879812 -0.0007618687 -0.3373844738 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1831.9 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1832.3 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2115297 142 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1832.5 ( 30.5 MIN) TOTAL WALL CLOCK TIME= 1833.0 SECONDS, CPU UTILIZATION IS 99.97% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.819021497 -75.819021497 0.026379647 0.026058358 2 1 0 -75.822290582 -0.003269085 0.011743028 0.005624449 3 2 0 -75.822489572 -0.000198990 0.001861057 0.001307926 4 3 0 -75.822496703 -0.000007131 0.000602908 0.000323013 5 4 0 -75.822497564 -0.000000861 0.000112931 0.000069235 6 5 0 -75.822497594 -0.000000030 0.000040998 0.000014206 7 6 0 -75.822497596 -0.000000002 0.000005834 0.000002295 8 7 0 -75.822497596 0.000000000 0.000004436 0.000000655 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8224975961 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 1833.5 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1833.9 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8224975961 E(1)= 0.0 E(2)= -0.2457145939 E(MP2)= -76.0682121899 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1834.1 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1834.6 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1835.5 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1835.8 SECONDS, CPU UTILIZATION IS 99.98% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 10 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0004199602 -0.0001793867 0.1658985121 2 1.0 -1.3011354587 0.0008159514 -0.2268779833 3 1.0 1.3078508043 -0.0008040281 -0.2322002685 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1835.5 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1835.8 SECONDS, CPU UTILIZATION IS 99.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114970 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1836.1 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1836.5 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.854912706 -75.854912706 0.018960453 0.025094749 2 1 0 -75.858074752 -0.003162046 0.009085873 0.006562510 3 2 0 -75.858288678 -0.000213925 0.003262556 0.001771479 4 3 0 -75.858301674 -0.000012997 0.000991266 0.000454619 5 4 0 -75.858302929 -0.000001254 0.000238076 0.000061308 6 5 0 -75.858302975 -0.000000046 0.000034476 0.000011093 7 6 0 -75.858302976 -0.000000002 0.000004047 0.000003209 8 7 0 -75.858302977 0.000000000 0.000001969 0.000000524 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.0 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8583029766 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.99 TOTAL CPU TIME = 1837.1 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1837.4 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8583029766 E(1)= 0.0 E(2)= -0.2474579825 E(MP2)= -76.1057609590 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.61 TOTAL CPU TIME = 1837.7 ( 30.6 MIN) TOTAL WALL CLOCK TIME= 1838.1 SECONDS, CPU UTILIZATION IS 99.98% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.49 TOTAL CPU TIME = 1839.2 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1839.7 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 11 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0005563084 -0.0002085153 0.1524904997 2 1.0 -1.3822898483 0.0008584912 -0.1215309856 3 1.0 1.3892136274 -0.0008461875 -0.1270160633 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1839.2 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1839.7 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2114197 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1839.7 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1840.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.895949808 -75.895949808 0.016155159 0.025262709 2 1 0 -75.899149265 -0.003199457 0.009330870 0.007066702 3 2 0 -75.899386463 -0.000237198 0.004846442 0.001771879 4 3 0 -75.899406158 -0.000019695 0.001211349 0.000389152 5 4 0 -75.899407387 -0.000001229 0.000298703 0.000079894 6 5 0 -75.899407455 -0.000000068 0.000052410 0.000015221 7 6 0 -75.899407457 -0.000000002 0.000013083 0.000004474 8 7 0 -75.899407457 0.000000000 0.000001779 0.000000702 9 8 0 -75.899407457 0.000000000 0.000000736 0.000000211 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.8994074571 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.13 TOTAL CPU TIME = 1840.8 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1841.3 SECONDS, CPU UTILIZATION IS 99.98% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.8994074571 E(1)= 0.0 E(2)= -0.2496290419 E(MP2)= -76.1490364990 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.59 TOTAL CPU TIME = 1841.4 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1841.9 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.50 TOTAL CPU TIME = 1842.9 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1843.5 SECONDS, CPU UTILIZATION IS 99.97% VSCF: MP2 ENERGY AND MP2 DIPOLE FOR GRID POINTS 12 12 FOR MODE PAIR 8 7 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z 1 8.0 0.0006926565 -0.0002376438 0.1390824874 2 1.0 -1.4634442378 0.0009010310 -0.0161839879 3 1.0 1.4705764506 -0.0008883468 -0.0218318580 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1842.9 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1843.5 SECONDS, CPU UTILIZATION IS 99.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2112222 141 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.52 TOTAL CPU TIME = 1843.4 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1843.8 SECONDS, CPU UTILIZATION IS 99.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -75.935703050 -75.935703050 0.015708624 0.025021822 2 1 0 -75.939022986 -0.003319936 0.007836859 0.006904714 3 2 0 -75.939284007 -0.000261020 0.005334231 0.001885198 4 3 0 -75.939310040 -0.000026033 0.001193981 0.000412736 5 4 0 -75.939311640 -0.000001600 0.000339120 0.000109935 6 5 0 -75.939311767 -0.000000127 0.000054091 0.000020841 7 6 0 -75.939311772 -0.000000005 0.000016052 0.000007148 8 7 0 -75.939311772 -0.000000001 0.000002568 0.000001222 9 8 0 -75.939311772 0.000000000 0.000000850 0.000000354 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.1 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.9393117721 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.14 TOTAL CPU TIME = 1844.6 ( 30.7 MIN) TOTAL WALL CLOCK TIME= 1845.1 SECONDS, CPU UTILIZATION IS 99.97% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -75.9393117721 E(1)= 0.0 E(2)= -0.2520187959 E(MP2)= -76.1913305680 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.60 TOTAL CPU TIME = 1845.2 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 1845.8 SECONDS, CPU UTILIZATION IS 99.97% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 10 CPHF DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1846.7 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 1847.0 SECONDS, CPU UTILIZATION IS 99.98% DONE WITH PAIR COUPLING POTENTIAL ......DONE WITH POTENTIALS ON GRIDS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1846.7 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 1847.0 SECONDS, CPU UTILIZATION IS 99.98% -------------------------------------------------------------- VIBRATIONAL SELF-CONSISTENT FIELD AND VIBRATIONAL CORRELATIONS -------------------------------------------------------------- SOLVING VSCF FOR VIBRATIONAL GROUND STATE ----------------------- VIBRATIONAL STATE # 0 ----------------------- CONFIGURATION: 000 ITERATION E(SCF) E(MP1) E(TOTAL) 1 4671.19 -75.70 4746.89 2 4620.69 -78.82 4699.51 3 4619.10 -78.92 4698.02 4 4619.05 -78.93 4697.98 VSCF CONVERGED IN 4 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 14 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4697.98 000 2 6336.92 001 3 8472.54 010 4 8770.13 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0214 0.0289 0.0386 0.0400 1 O 1 S 1.000000 0.000000 0.000000 0.000000 2 O 1 S 0.000000 -0.000323 0.005982 -0.999982 3 O 1 S 0.000000 0.014948 -0.999870 -0.005986 4 O 1 S 0.000000 0.999888 0.014950 -0.000234 E(DIAG)= 4753.67 (WITHOUT MODE COUPLING) E(VSCF)= 4697.98 E(VCI )= 4697.98 E(VMP2)= 4678.43 E(DPT2)= 4678.43 SOLVING VSCF FOR 1 QUANTA IN MODE 1 ----------------------- VIBRATIONAL STATE # 1 ----------------------- CONFIGURATION: 100 ITERATION E(SCF) E(MP1) E(TOTAL) 1 8454.96 -508.49 8963.45 2 7949.95 -590.53 8540.48 3 7905.51 -598.57 8504.08 4 7901.35 -599.33 8500.68 5 7900.96 -599.40 8500.36 6 7900.93 -599.41 8500.33 VSCF CONVERGED IN 6 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 20 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4310.98 000 2 5967.95 001 3 8252.45 010 4 8500.33 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0196 0.0272 0.0376 0.0387 1 O 1 S -0.985916 -0.068773 -0.152447 0.000223 2 O 1 S 0.000026 -0.000296 -0.001499 -0.999999 3 O 1 S -0.152425 -0.005597 0.988298 -0.001484 4 O 1 S -0.068822 0.997617 -0.004965 -0.000289 E(DIAG)= 8822.85 (WITHOUT MODE COUPLING) E(VSCF)= 8500.33 E(VCI )= 8500.33 E(VMP2)= 8444.07 E(DPT2)= 8444.07 SOLVING VSCF FOR 1 QUANTA IN MODE 2 ----------------------- VIBRATIONAL STATE # 2 ----------------------- CONFIGURATION: 010 ITERATION E(SCF) E(MP1) E(TOTAL) 1 8385.75 -110.88 8496.62 2 8327.86 -114.49 8442.35 3 8326.25 -114.60 8440.85 4 8326.20 -114.60 8440.81 VSCF CONVERGED IN 4 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 25 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4666.26 000 2 6272.10 001 3 8441.21 010 4 8718.63 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0213 0.0286 0.0385 0.0397 1 O 1 S -0.999851 -0.017226 -0.000102 0.001111 2 O 1 S -0.001107 -0.000253 0.001246 -0.999999 3 O 1 S -0.000135 0.013692 -0.999905 -0.001250 4 O 1 S -0.017226 0.999758 0.013693 -0.000217 E(DIAG)= 8528.04 (WITHOUT MODE COUPLING) E(VSCF)= 8440.81 E(VCI )= 8441.21 E(VMP2)= 8361.22 E(DPT2)= 8361.25 SOLVING VSCF FOR 1 QUANTA IN MODE 3 ----------------------- VIBRATIONAL STATE # 3 ----------------------- CONFIGURATION: 001 ITERATION E(SCF) E(MP1) E(TOTAL) 1 6209.17 -113.90 6323.07 2 6174.76 -116.16 6290.91 3 6173.70 -116.23 6289.93 4 6173.66 -116.24 6289.90 VSCF CONVERGED IN 4 ITERATIONS NUMBER OF VIRTUAL STATES IS 91 NUMBER OF SELECTED STATES IS 19 VIBRATIONAL VIRTUAL CI EIGENVALUES # EIGENVALUE DETERMINANT === ========== =========== 1 4647.78 000 2 6289.42 001 3 8392.83 010 4 8639.20 100 VIBRATIONAL VIRTUAL CI EIGENVECTORS 1 2 3 4 0.0212 0.0287 0.0382 0.0394 1 O 1 S 0.999639 0.000917 -0.026864 0.000002 2 O 1 S 0.000191 -0.000319 0.007186 0.999974 3 O 1 S -0.026874 0.014947 -0.999501 0.007193 4 O 1 S -0.000515 0.999888 0.014968 0.000212 E(DIAG)= 6393.07 (WITHOUT MODE COUPLING) E(VSCF)= 6289.90 E(VCI )= 6289.42 E(VMP2)= 6264.47 E(DPT2)= 6264.47 (CUMULATIVE SCALING FACTOR FOR COUPLING POTENTIAL 1.00) RESULTS OF VIBRATIONAL SCF CALCULATION: (FREQUENCIES IN CM-1) MODE HARMONIC DIAGONAL VSCF PT2-VSCF VCI-VSCF DPT2-VSCF 1 3967.60 4069.18 3802.36 3765.64 3802.36 3765.64 2 3843.35 3774.37 3742.83 3682.79 3743.24 3682.82 3 1653.21 1639.40 1591.92 1586.04 1591.45 1586.04 IR INTENSITIES ARE CALCULATED USING DIPOLE MOMENTS MODE FREQUENCY, CM-1 INTENSITY, KM/MOL 1 3765.64 53.15 2 3682.79 4.92 3 1586.04 65.94 ......FINISHED VIBRATIONAL SCF...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1846.7 ( 30.8 MIN) TOTAL WALL CLOCK TIME= 1847.0 SECONDS, CPU UTILIZATION IS 99.98% 611957 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jan 31 16:08:04 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1627.869140 + 218.818359 = 1846.687499 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Tue Jan 31 16:08:07 JST 2006 Files used on the master node were: -rw-r--r-- 1 user chem 3404 Jan 31 15:37 /work/user/scr/f1_gms2.F05 -rw-r--r-- 1 user chem 25381692 Jan 31 16:08 /work/user/scr/f1_gms2.F08 -rw-r--r-- 1 user chem 410912 Jan 31 16:08 /work/user/scr/f1_gms2.F09 -rw-r--r-- 1 user chem 802816 Jan 31 16:08 /work/user/scr/f1_gms2.F10 -rw-r--r-- 1 user chem 0 Jan 31 15:37 /work/user/scr/f1_gms2.F16 0.060u 0.050s 30:50.36 0.0% 0+0k 0+0io 5192pf+0w