Entering Gaussian System, Link 0=g03 Input=acrolein.g03 Output=acrolein.log Initial command: /usr/local/intel/g03/l1.exe /scr/hashi/Gau-31955.inp -scrdir=/scr/hashi/ Entering Link 1 = /usr/local/intel/g03/l1.exe PID= 31956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 31-Aug-2005 ****************************************** %chk=acrolein.chk ----------------- # HF/6-31G(d) opt ----------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- acrolein -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 2 r3 1 a3 O 3 r4 2 a4 1 d4 0 H 1 r5 2 a5 3 d5 0 H 1 r6 2 a6 5 d6 0 H 2 r7 1 a7 3 d7 0 H 3 r8 2 a8 4 d8 0 Variables: r2 1.31181 r3 1.51007 r4 1.22053 r5 1.08313 r6 1.08224 r7 1.08372 r8 1.10366 a3 122.3949 a4 124.03768 a5 121.72736 a6 122.37083 a7 121.64137 a8 114.19166 d4 180. d5 0. d6 180. d7 180. d8 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3118 estimate D2E/DX2 ! ! R2 R(1,5) 1.0831 estimate D2E/DX2 ! ! R3 R(1,6) 1.0822 estimate D2E/DX2 ! ! R4 R(2,3) 1.5101 estimate D2E/DX2 ! ! R5 R(2,7) 1.0837 estimate D2E/DX2 ! ! R6 R(3,4) 1.2205 estimate D2E/DX2 ! ! R7 R(3,8) 1.1037 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.7274 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.3708 estimate D2E/DX2 ! ! A3 A(5,1,6) 115.9018 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.3949 estimate D2E/DX2 ! ! A5 A(1,2,7) 121.6414 estimate D2E/DX2 ! ! A6 A(3,2,7) 115.9637 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.0377 estimate D2E/DX2 ! ! A8 A(2,3,8) 114.1917 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.7707 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.311807 3 6 0 1.275066 0.000000 2.120830 4 8 0 1.310056 0.000000 3.340855 5 1 0 0.921270 0.000000 -0.569596 6 1 0 -0.914060 0.000000 -0.579428 7 1 0 -0.922622 0.000000 1.880327 8 1 0 2.196308 0.000000 1.513073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311807 0.000000 3 C 2.474614 1.510070 0.000000 4 O 3.588532 2.415219 1.220527 0.000000 5 H 1.083133 2.094854 2.713588 3.929730 0.000000 6 H 1.082240 2.100542 3.476157 4.507251 1.835356 7 H 2.094483 1.083718 2.210808 2.667957 3.066277 8 H 2.667050 2.205510 1.103655 2.031313 2.441973 6 7 8 6 H 0.000000 7 H 2.459769 0.000000 8 H 3.748726 3.140477 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160938 1.341934 0.000000 2 6 0 0.000000 0.731146 0.000000 3 6 0 -0.122297 -0.773963 0.000000 4 8 0 -1.185717 -1.372982 0.000000 5 1 0 2.093975 0.791827 0.000000 6 1 0 1.248133 2.420655 0.000000 7 1 0 -0.932714 1.282951 0.000000 8 1 0 0.844500 -1.306278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.2892610 4.5580447 4.1649164 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.4966922585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.759476083 A.U. after 13 cycles Convg = 0.4586D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56845 -11.34251 -11.26392 -11.25364 -1.38484 Alpha occ. eigenvalues -- -1.08565 -0.87989 -0.78408 -0.66757 -0.66190 Alpha occ. eigenvalues -- -0.60517 -0.55080 -0.53430 -0.42611 -0.40021 Alpha virt. eigenvalues -- 0.09579 0.23998 0.24785 0.25812 0.30069 Alpha virt. eigenvalues -- 0.33504 0.41885 0.48468 0.52894 0.70403 Alpha virt. eigenvalues -- 0.72676 0.75722 0.80807 0.82392 0.88479 Alpha virt. eigenvalues -- 0.90966 0.94089 1.04833 1.08595 1.11001 Alpha virt. eigenvalues -- 1.13689 1.16453 1.19332 1.28935 1.30732 Alpha virt. eigenvalues -- 1.32039 1.40222 1.53908 1.59503 1.71718 Alpha virt. eigenvalues -- 1.79913 1.82061 1.93611 2.02254 2.08461 Alpha virt. eigenvalues -- 2.14559 2.20965 2.31439 2.36936 2.43291 Alpha virt. eigenvalues -- 2.48572 2.64107 2.73903 2.75429 2.91503 Alpha virt. eigenvalues -- 2.97928 3.23346 3.29039 3.35880 4.25635 Alpha virt. eigenvalues -- 4.47294 4.56537 4.79542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086322 0.545779 -0.034341 0.002991 0.396492 0.390350 2 C 0.545779 5.174827 0.363283 -0.060070 -0.047608 -0.029709 3 C -0.034341 0.363283 4.457560 0.529476 -0.002039 0.001686 4 O 0.002991 -0.060070 0.529476 8.072539 0.000041 -0.000043 5 H 0.396492 -0.047608 -0.002039 0.000041 0.475089 -0.023869 6 H 0.390350 -0.029709 0.001686 -0.000043 -0.023869 0.456898 7 H -0.032192 0.383723 -0.023807 0.001905 0.002698 -0.002456 8 H 0.015543 -0.103158 0.389921 -0.042294 0.003843 -0.000144 7 8 1 C -0.032192 0.015543 2 C 0.383723 -0.103158 3 C -0.023807 0.389921 4 O 0.001905 -0.042294 5 H 0.002698 0.003843 6 H -0.002456 -0.000144 7 H 0.445861 0.002610 8 H 0.002610 0.573685 Mulliken atomic charges: 1 1 C -0.370943 2 C -0.227066 3 C 0.318261 4 O -0.504545 5 H 0.195353 6 H 0.207287 7 H 0.221659 8 H 0.159995 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031697 2 C -0.005407 3 C 0.478256 4 O -0.504545 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 302.8176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8563 Y= 2.2391 Z= 0.0000 Tot= 3.6293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4379 YY= -24.3110 ZZ= -24.8470 XY= -3.1839 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0941 YY= 0.2210 ZZ= -0.3150 XY= -3.1839 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5297 YYY= 6.6026 ZZZ= 0.0000 XYY= 6.1421 XXY= 4.9103 XXZ= 0.0000 XZZ= -2.4795 YZZ= -3.7241 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.0400 YYYY= -208.0581 ZZZZ= -23.7641 XXXY= -60.8897 XXXZ= 0.0000 YYYX= -59.3236 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6339 XXZZ= -28.7441 YYZZ= -42.0129 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.0450 N-N= 1.024966922585D+02 E-N=-6.519572564566D+02 KE= 1.902629968915D+02 Symmetry A' KE= 1.847618678339D+02 Symmetry A" KE= 5.501129057686D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003109452 0.000000000 -0.017203367 2 6 0.006311463 0.000000000 0.029111478 3 6 -0.009327878 0.000000000 0.037376472 4 8 -0.002035935 0.000000000 -0.060896371 5 1 -0.003503318 0.000000000 0.002357463 6 1 0.004488468 0.000000000 0.003919135 7 1 0.005695676 0.000000000 -0.002065898 8 1 -0.004737928 0.000000000 0.007401087 ------------------------------------------------------------------- Cartesian Forces: Max 0.060896371 RMS 0.016528674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060929708 RMS 0.013784227 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00633 0.00633 0.02016 0.03255 0.03255 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.31343 0.33281 0.35549 0.35618 Eigenvalues --- 0.35725 0.64018 0.951501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.45069631D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03104532 RMS(Int)= 0.00017514 Iteration 2 RMS(Cart)= 0.00023290 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47896 0.01093 0.00000 0.01690 0.01690 2.49585 R2 2.04682 -0.00422 0.00000 -0.01164 -0.01164 2.03519 R3 2.04514 -0.00589 0.00000 -0.01619 -0.01619 2.02894 R4 2.85362 -0.02223 0.00000 -0.06950 -0.06950 2.78412 R5 2.04793 -0.00593 0.00000 -0.01639 -0.01639 2.03154 R6 2.30646 -0.06093 0.00000 -0.06360 -0.06360 2.24286 R7 2.08561 -0.00803 0.00000 -0.02367 -0.02367 2.06194 A1 2.12454 0.00040 0.00000 0.00238 0.00238 2.12692 A2 2.13577 -0.00113 0.00000 -0.00676 -0.00676 2.12901 A3 2.02287 0.00073 0.00000 0.00438 0.00438 2.02725 A4 2.13619 -0.00491 0.00000 -0.02170 -0.02170 2.11450 A5 2.12304 0.00372 0.00000 0.01841 0.01841 2.14145 A6 2.02395 0.00120 0.00000 0.00329 0.00329 2.02724 A7 2.16487 -0.00293 0.00000 -0.01292 -0.01292 2.15195 A8 1.99302 0.00518 0.00000 0.02882 0.02882 2.02184 A9 2.12530 -0.00226 0.00000 -0.01590 -0.01590 2.10940 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060930 0.000450 NO RMS Force 0.013784 0.000300 NO Maximum Displacement 0.102507 0.001800 NO RMS Displacement 0.031060 0.001200 NO Predicted change in Energy=-3.265758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011453 0.000000 0.008002 2 6 0 0.001568 0.000000 1.328715 3 6 0 1.256672 0.000000 2.100274 4 8 0 1.292230 0.000000 3.286611 5 1 0 0.930365 0.000000 -0.553671 6 1 0 -0.894954 0.000000 -0.567493 7 1 0 -0.907453 0.000000 1.902649 8 1 0 2.176137 0.000000 1.512781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320749 0.000000 3 C 2.434783 1.473293 0.000000 4 O 3.519895 2.345030 1.186869 0.000000 5 H 1.076975 2.099057 2.673930 3.857293 0.000000 6 H 1.073671 2.097464 3.427314 4.431466 1.825371 7 H 2.105724 1.075044 2.173130 2.598838 3.067749 8 H 2.636326 2.182346 1.091129 1.981858 2.412918 6 7 8 6 H 0.000000 7 H 2.470174 0.000000 8 H 3.709332 3.108139 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191937 1.281126 0.000000 2 6 0 0.000000 0.712211 0.000000 3 6 0 -0.144701 -0.753958 0.000000 4 8 0 -1.195924 -1.304948 0.000000 5 1 0 2.099025 0.700550 0.000000 6 1 0 1.312887 2.347963 0.000000 7 1 0 -0.913785 1.278529 0.000000 8 1 0 0.785846 -1.323735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.6811855 4.7500147 4.3277401 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.1915011072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.762345355 A.U. after 12 cycles Convg = 0.3668D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088549 0.000000000 -0.000782572 2 6 -0.000439488 0.000000000 -0.002829368 3 6 -0.000832149 0.000000000 -0.001705348 4 8 0.001499527 0.000000000 0.007371558 5 1 0.000274081 0.000000000 0.000720069 6 1 -0.000673457 0.000000000 -0.000419901 7 1 -0.000521972 0.000000000 -0.000398764 8 1 0.001782006 0.000000000 -0.001955675 ------------------------------------------------------------------- Cartesian Forces: Max 0.007371558 RMS 0.001812458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007413174 RMS 0.001959730 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.79D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00633 0.00633 0.02029 0.03255 0.03255 Eigenvalues --- 0.15953 0.16000 0.16000 0.16176 0.21933 Eigenvalues --- 0.22387 0.32415 0.34329 0.35541 0.35594 Eigenvalues --- 0.35959 0.63656 1.012591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.17121540D-05. Quartic linear search produced a step of -0.11777. Iteration 1 RMS(Cart)= 0.00587326 RMS(Int)= 0.00001436 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49585 0.00047 -0.00199 0.00293 0.00094 2.49679 R2 2.03519 -0.00014 0.00137 -0.00202 -0.00065 2.03454 R3 2.02894 0.00079 0.00191 -0.00036 0.00155 2.03049 R4 2.78412 0.00403 0.00819 0.00121 0.00940 2.79352 R5 2.03154 0.00023 0.00193 -0.00178 0.00015 2.03169 R6 2.24286 0.00741 0.00749 -0.00150 0.00599 2.24885 R7 2.06194 0.00255 0.00279 0.00335 0.00614 2.06807 A1 2.12692 -0.00102 -0.00028 -0.00525 -0.00553 2.12140 A2 2.12901 0.00050 0.00080 0.00166 0.00246 2.13147 A3 2.02725 0.00052 -0.00052 0.00358 0.00307 2.03032 A4 2.11450 0.00105 0.00256 0.00084 0.00339 2.11789 A5 2.14145 -0.00115 -0.00217 -0.00261 -0.00478 2.13667 A6 2.02724 0.00010 -0.00039 0.00178 0.00139 2.02862 A7 2.15195 0.00238 0.00152 0.00756 0.00908 2.16103 A8 2.02184 -0.00190 -0.00339 -0.00398 -0.00738 2.01446 A9 2.10940 -0.00048 0.00187 -0.00358 -0.00170 2.10770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.001960 0.000300 NO Maximum Displacement 0.015948 0.001800 NO RMS Displacement 0.005874 0.001200 NO Predicted change in Energy=-8.183452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009045 0.000000 0.005981 2 6 0 0.000114 0.000000 1.327198 3 6 0 1.257387 0.000000 2.104719 4 8 0 1.300669 0.000000 3.293972 5 1 0 0.930349 0.000000 -0.551098 6 1 0 -0.897055 0.000000 -0.571525 7 1 0 -0.911294 0.000000 1.897482 8 1 0 2.176803 0.000000 1.511139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321247 0.000000 3 C 2.441937 1.478267 0.000000 4 O 3.532588 2.357890 1.190041 0.000000 5 H 1.076633 2.096028 2.675877 3.862862 0.000000 6 H 1.074491 2.100014 3.435680 4.446578 1.827518 7 H 2.103521 1.075123 2.178560 2.615906 3.063853 8 H 2.639067 2.184447 1.094378 1.986481 2.409661 6 7 8 6 H 0.000000 7 H 2.469049 0.000000 8 H 3.712963 3.112170 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190555 1.289250 0.000000 2 6 0 0.000000 0.716301 0.000000 3 6 0 -0.145465 -0.754792 0.000000 4 8 0 -1.194541 -1.316608 0.000000 5 1 0 2.096006 0.706757 0.000000 6 1 0 1.310799 2.356992 0.000000 7 1 0 -0.912960 1.284099 0.000000 8 1 0 0.791938 -1.319539 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7738681 4.7147175 4.2991417 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.9394240689 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.762422121 A.U. after 11 cycles Convg = 0.2890D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062186 0.000000000 0.000303940 2 6 0.000214036 0.000000000 -0.000242736 3 6 0.000258400 0.000000000 0.000666698 4 8 -0.000233989 0.000000000 -0.000378364 5 1 0.000233817 0.000000000 0.000013417 6 1 -0.000081921 0.000000000 0.000114237 7 1 -0.000367296 0.000000000 -0.000037832 8 1 0.000039139 0.000000000 -0.000439360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666698 RMS 0.000234135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000430977 RMS 0.000213405 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.38D-01 RLast= 1.97D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00633 0.00633 0.02024 0.03255 0.03255 Eigenvalues --- 0.15107 0.16000 0.16022 0.16098 0.21554 Eigenvalues --- 0.23425 0.32661 0.34647 0.35557 0.35623 Eigenvalues --- 0.36421 0.64038 1.071381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.28158162D-06. Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00184156 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49679 -0.00043 0.00000 -0.00063 -0.00063 2.49616 R2 2.03454 0.00019 0.00000 0.00051 0.00051 2.03506 R3 2.03049 0.00001 0.00000 0.00005 0.00005 2.03055 R4 2.79352 -0.00003 0.00001 0.00012 0.00013 2.79365 R5 2.03169 0.00029 0.00000 0.00081 0.00081 2.03250 R6 2.24885 -0.00039 0.00001 -0.00029 -0.00029 2.24856 R7 2.06807 0.00027 0.00001 0.00097 0.00097 2.06905 A1 2.12140 -0.00008 -0.00001 -0.00068 -0.00069 2.12071 A2 2.13147 -0.00010 0.00000 -0.00056 -0.00056 2.13091 A3 2.03032 0.00018 0.00000 0.00125 0.00125 2.03157 A4 2.11789 -0.00030 0.00000 -0.00128 -0.00127 2.11662 A5 2.13667 -0.00008 0.00000 -0.00088 -0.00089 2.13578 A6 2.02862 0.00038 0.00000 0.00216 0.00216 2.03079 A7 2.16103 -0.00009 0.00001 -0.00017 -0.00016 2.16087 A8 2.01446 -0.00031 -0.00001 -0.00223 -0.00223 2.01223 A9 2.10770 0.00040 0.00000 0.00239 0.00239 2.11009 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000213 0.000300 YES Maximum Displacement 0.005575 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-2.140754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009591 0.000000 0.006842 2 6 0 -0.000308 0.000000 1.327716 3 6 0 1.257442 0.000000 2.104596 4 8 0 1.301171 0.000000 3.293681 5 1 0 0.931919 0.000000 -0.549068 6 1 0 -0.896433 0.000000 -0.570836 7 1 0 -0.913004 0.000000 1.896749 8 1 0 2.175641 0.000000 1.508189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320912 0.000000 3 C 2.440841 1.478336 0.000000 4 O 3.531500 2.357724 1.189889 0.000000 5 H 1.076905 2.095559 2.673555 3.860449 0.000000 6 H 1.074519 2.099414 3.434693 4.445667 1.828481 7 H 2.103077 1.075552 2.180376 2.618012 3.063620 8 H 2.635492 2.183420 1.094892 1.988135 2.403986 6 7 8 6 H 0.000000 7 H 2.467641 0.000000 8 H 3.709445 3.112990 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191144 1.287597 0.000000 2 6 0 0.000000 0.716646 0.000000 3 6 0 -0.145888 -0.754474 0.000000 4 8 0 -1.195078 -1.315754 0.000000 5 1 0 2.095514 0.702926 0.000000 6 1 0 1.312454 2.355246 0.000000 7 1 0 -0.911933 1.286902 0.000000 8 1 0 0.793056 -1.317656 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7218935 4.7177394 4.3012495 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.9501921568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3377808. SCF Done: E(RHF) = -190.762424279 A.U. after 9 cycles Convg = 0.7453D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028629 0.000000000 -0.000151249 2 6 -0.000055159 0.000000000 0.000155248 3 6 -0.000023104 0.000000000 0.000274682 4 8 0.000079148 0.000000000 -0.000270575 5 1 -0.000020124 0.000000000 -0.000000006 6 1 0.000018672 0.000000000 0.000010407 7 1 0.000022974 0.000000000 -0.000053027 8 1 -0.000051036 0.000000000 0.000034518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274682 RMS 0.000094494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267483 RMS 0.000074168 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.01D+00 RLast= 4.75D-03 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00633 0.00633 0.02022 0.03255 0.03255 Eigenvalues --- 0.12970 0.15809 0.16086 0.16178 0.21177 Eigenvalues --- 0.24622 0.33218 0.34598 0.35587 0.36266 Eigenvalues --- 0.37105 0.67893 1.062991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95272784D-07. Quartic linear search produced a step of 0.00769. Iteration 1 RMS(Cart)= 0.00047778 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49616 0.00014 0.00000 0.00019 0.00019 2.49635 R2 2.03506 -0.00002 0.00000 -0.00002 -0.00002 2.03504 R3 2.03055 -0.00002 0.00000 -0.00006 -0.00006 2.03049 R4 2.79365 0.00002 0.00000 0.00011 0.00011 2.79376 R5 2.03250 -0.00005 0.00001 -0.00009 -0.00008 2.03242 R6 2.24856 -0.00027 0.00000 -0.00029 -0.00029 2.24827 R7 2.06905 -0.00006 0.00001 -0.00010 -0.00009 2.06896 A1 2.12071 0.00001 -0.00001 0.00001 0.00000 2.12071 A2 2.13091 -0.00001 0.00000 -0.00006 -0.00007 2.13084 A3 2.03157 -0.00001 0.00001 0.00006 0.00007 2.03163 A4 2.11662 -0.00005 -0.00001 -0.00032 -0.00033 2.11628 A5 2.13578 -0.00001 -0.00001 -0.00016 -0.00017 2.13561 A6 2.03079 0.00006 0.00002 0.00049 0.00050 2.03129 A7 2.16087 0.00013 0.00000 0.00065 0.00065 2.16151 A8 2.01223 -0.00007 -0.00002 -0.00047 -0.00049 2.01174 A9 2.11009 -0.00007 0.00002 -0.00018 -0.00016 2.10993 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.477622D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3209 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4783 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1899 -DE/DX = -0.0003 ! ! R7 R(3,8) 1.0949 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 121.5078 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0921 -DE/DX = 0.0 ! ! A3 A(5,1,6) 116.4001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2732 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 122.3714 -DE/DX = 0.0 ! ! A6 A(3,2,7) 116.3554 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.8086 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 115.2921 -DE/DX = -0.0001 ! ! A9 A(4,3,8) 120.8992 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009591 0.000000 0.006842 2 6 0 -0.000308 0.000000 1.327716 3 6 0 1.257442 0.000000 2.104596 4 8 0 1.301171 0.000000 3.293681 5 1 0 0.931919 0.000000 -0.549068 6 1 0 -0.896433 0.000000 -0.570836 7 1 0 -0.913004 0.000000 1.896749 8 1 0 2.175641 0.000000 1.508189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320912 0.000000 3 C 2.440841 1.478336 0.000000 4 O 3.531500 2.357724 1.189889 0.000000 5 H 1.076905 2.095559 2.673555 3.860449 0.000000 6 H 1.074519 2.099414 3.434693 4.445667 1.828481 7 H 2.103077 1.075552 2.180376 2.618012 3.063620 8 H 2.635492 2.183420 1.094892 1.988135 2.403986 6 7 8 6 H 0.000000 7 H 2.467641 0.000000 8 H 3.709445 3.112990 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191144 1.287597 0.000000 2 6 0 0.000000 0.716646 0.000000 3 6 0 -0.145888 -0.754474 0.000000 4 8 0 -1.195078 -1.315754 0.000000 5 1 0 2.095514 0.702926 0.000000 6 1 0 1.312454 2.355246 0.000000 7 1 0 -0.911933 1.286902 0.000000 8 1 0 0.793056 -1.317656 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7218935 4.7177394 4.3012495 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56387 -11.33172 -11.26297 -11.24885 -1.40389 Alpha occ. eigenvalues -- -1.08635 -0.88140 -0.78713 -0.67214 -0.66711 Alpha occ. eigenvalues -- -0.60598 -0.55573 -0.54598 -0.42389 -0.39746 Alpha virt. eigenvalues -- 0.09936 0.24736 0.25129 0.26061 0.30752 Alpha virt. eigenvalues -- 0.33774 0.42376 0.48859 0.53776 0.71760 Alpha virt. eigenvalues -- 0.72727 0.75374 0.80833 0.82628 0.88322 Alpha virt. eigenvalues -- 0.90626 0.97533 1.05210 1.09003 1.11844 Alpha virt. eigenvalues -- 1.13895 1.16979 1.19963 1.29044 1.30698 Alpha virt. eigenvalues -- 1.32963 1.40681 1.53697 1.59238 1.71675 Alpha virt. eigenvalues -- 1.81747 1.83292 1.93609 2.03495 2.11073 Alpha virt. eigenvalues -- 2.14956 2.22353 2.32513 2.38820 2.45712 Alpha virt. eigenvalues -- 2.51157 2.66843 2.75682 2.77246 2.95317 Alpha virt. eigenvalues -- 2.98639 3.25127 3.32725 3.40634 4.28711 Alpha virt. eigenvalues -- 4.49570 4.57715 4.80222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087193 0.542995 -0.034630 0.003292 0.397380 0.390235 2 C 0.542995 5.187741 0.367901 -0.065984 -0.047904 -0.029575 3 C -0.034630 0.367901 4.429529 0.547946 -0.001986 0.001790 4 O 0.003292 -0.065984 0.547946 8.049895 0.000052 -0.000052 5 H 0.397380 -0.047904 -0.001986 0.000052 0.472357 -0.023871 6 H 0.390235 -0.029575 0.001790 -0.000052 -0.023871 0.457277 7 H -0.030288 0.383320 -0.023990 0.002015 0.002614 -0.002271 8 H 0.016077 -0.108559 0.397393 -0.046534 0.004030 -0.000139 7 8 1 C -0.030288 0.016077 2 C 0.383320 -0.108559 3 C -0.023990 0.397393 4 O 0.002015 -0.046534 5 H 0.002614 0.004030 6 H -0.002271 -0.000139 7 H 0.443550 0.002781 8 H 0.002781 0.584380 Mulliken atomic charges: 1 1 C -0.372255 2 C -0.229937 3 C 0.316045 4 O -0.490630 5 H 0.197329 6 H 0.206607 7 H 0.222269 8 H 0.150570 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031682 2 C -0.007667 3 C 0.466616 4 O -0.490630 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 295.0050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7914 Y= 2.1226 Z= 0.0000 Tot= 3.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4192 YY= -24.0705 ZZ= -24.7189 XY= -3.0198 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0163 YY= 0.3324 ZZ= -0.3161 XY= -3.0198 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5640 YYY= 5.4876 ZZZ= 0.0000 XYY= 5.6006 XXY= 4.9263 XXZ= 0.0000 XZZ= -2.5950 YZZ= -3.6692 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.2145 YYYY= -194.8479 ZZZZ= -23.5838 XXXY= -59.5651 XXXZ= 0.0000 YYYX= -57.4847 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.7411 XXZZ= -29.1826 YYZZ= -39.5886 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.5609 N-N= 1.039501921568D+02 E-N=-6.550376930927D+02 KE= 1.904814190126D+02 Symmetry A' KE= 1.849678738925D+02 Symmetry A" KE= 5.513545120053D+00 Final structure in terms of initial Z-matrix: C C,1,r2 C,2,r3,1,a3 O,3,r4,2,a4,1,d4,0 H,1,r5,2,a5,3,d5,0 H,1,r6,2,a6,5,d6,0 H,2,r7,1,a7,3,d7,0 H,3,r8,2,a8,4,d8,0 Variables: r2=1.32091182 r3=1.47833624 r4=1.18988906 r5=1.07690547 r6=1.07451857 r7=1.07555234 r8=1.09489247 a3=121.27315095 a4=123.80862545 a5=121.50777294 a6=122.09208883 a7=122.37142973 a8=115.29213309 d4=180. d5=0. d6=180. d7=180. d8=180. 1\1\GINC-HPC01\FOpt\RHF\6-31G(d)\C3H4O1\HASHI\31-Aug-2005\0\\# HF/6-31 G(D) OPT\\acrolein\\0,1\C,-0.6340040317,0.,-1.6354717799\C,-0.64390286 48,0.,-0.3145970531\C,0.6138477781,0.,0.4622821821\O,0.6575763098,0.,1 .6513674596\H,0.288324335,0.,-2.1913816419\H,-1.5400274543,0.,-2.21314 96363\H,-1.5565989279,0.,0.254436097\H,1.5320462784,0.,-0.1341245895\\ Version=IA32L-G03RevC.02\State=1-A'\HF=-190.7624243\RMSD=7.453e-09\RMS F=9.449e-05\Dipole=-0.2682157,0.,-1.3533265\PG=CS [SG(C3H4O1)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 21.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 31 13:46:09 2005. Initial command: /usr/local/intel/g03/l1.exe /scr/hashi/Gau-31955.inp -scrdir=/scr/hashi/ Entering Link 1 = /usr/local/intel/g03/l1.exe PID= 32059. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 31-Aug-2005 ****************************************** %chk=acrolein.chk ---------------------------------------------------------------------- #p HF/6-31G(d) scf=tight pop=full cube=orbitals guess=check geom=check ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,32=2,38=6/2; 6/7=3,28=1,44=3/1,4; 99/5=1,9=1/99; Leave Link 1 at Wed Aug 31 13:46:09 2005, MaxMem= 0 cpu: 0.2 (Enter /usr/local/intel/g03/l101.exe) -------- acrolein -------- Redundant internal coordinates taken from checkpoint file: acrolein.chk Charge = 0 Multiplicity = 1 C,0,-0.6340040317,0.,-1.6354717799 C,0,-0.6439028648,0.,-0.3145970531 C,0,0.6138477781,0.,0.4622821821 O,0,0.6575763098,0.,1.6513674596 H,0,0.288324335,0.,-2.1913816419 H,0,-1.5400274543,0.,-2.2131496363 H,0,-1.5565989279,0.,0.254436097 H,0,1.5320462784,0.,-0.1341245895 Recover connectivity data from disk. Isotopes and Nuclear Properties: Atom 1 2 3 4 5 6 7 8 IAtWgt= 12 12 12 16 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 IAtSpn= 0 0 0 0 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 AtQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtGFac= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Aug 31 13:46:10 2005, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/intel/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634004 0.000000 -1.635472 2 6 0 -0.643903 0.000000 -0.314597 3 6 0 0.613848 0.000000 0.462282 4 8 0 0.657576 0.000000 1.651367 5 1 0 0.288324 0.000000 -2.191382 6 1 0 -1.540027 0.000000 -2.213150 7 1 0 -1.556599 0.000000 0.254436 8 1 0 1.532046 0.000000 -0.134125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320912 0.000000 3 C 2.440841 1.478336 0.000000 4 O 3.531500 2.357724 1.189889 0.000000 5 H 1.076905 2.095559 2.673555 3.860449 0.000000 6 H 1.074519 2.099414 3.434693 4.445667 1.828481 7 H 2.103077 1.075552 2.180376 2.618012 3.063620 8 H 2.635492 2.183420 1.094892 1.988135 2.403986 6 7 8 6 H 0.000000 7 H 2.467641 0.000000 8 H 3.709445 3.112990 0.000000 Stoichiometry C3H4O Framework group CS[SG(C3H4O)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191144 1.287597 0.000000 2 6 0 0.000000 0.716646 0.000000 3 6 0 -0.145888 -0.754474 0.000000 4 8 0 -1.195078 -1.315754 0.000000 5 1 0 2.095514 0.702926 0.000000 6 1 0 1.312454 2.355246 0.000000 7 1 0 -0.911933 1.286902 0.000000 8 1 0 0.793056 -1.317656 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 48.7218935 4.7177394 4.3012495 Leave Link 202 at Wed Aug 31 13:46:10 2005, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/intel/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 103.9501921568 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F Leave Link 301 at Wed Aug 31 13:46:10 2005, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/intel/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 52 16 NBsUse= 68 1.00D-06 NBFU= 52 16 Leave Link 302 at Wed Aug 31 13:46:10 2005, MaxMem= 6291456 cpu: 0.2 (Enter /usr/local/intel/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Aug 31 13:46:10 2005, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/intel/g03/l401.exe) Initial guess read from the checkpoint file: acrolein.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed Aug 31 13:46:10 2005, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/intel/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 integrals in memory in canonical form, NReq= 3377808. IEnd= 32889 IEndB= 32889 NGot= 6291456 MDV= 3526855 LenX= 3526855 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -190.762424278532 DIIS: error= 4.53D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -190.762424278532 IErMin= 1 ErrMin= 4.53D-09 ErrMax= 4.53D-09 EMaxC= 1.00D-01 BMatC= 1.61D-15 BMatP= 1.61D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.497 Goal= None Shift= 0.000 RMSDP=1.09D-09 MaxDP=1.22D-08 OVMax= 1.69D-08 SCF Done: E(RHF) = -190.762424279 A.U. after 1 cycles Convg = 0.1090D-08 -V/T = 2.0015 S**2 = 0.0000 KE= 1.904814189792D+02 PE=-6.550376930593D+02 EE= 1.698436576448D+02 Leave Link 502 at Wed Aug 31 13:46:11 2005, MaxMem= 6291456 cpu: 0.8 (Enter /usr/local/intel/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56387 -11.33172 -11.26297 -11.24885 -1.40389 Alpha occ. eigenvalues -- -1.08635 -0.88140 -0.78713 -0.67214 -0.66711 Alpha occ. eigenvalues -- -0.60598 -0.55573 -0.54598 -0.42389 -0.39746 Alpha virt. eigenvalues -- 0.09936 0.24736 0.25129 0.26061 0.30752 Alpha virt. eigenvalues -- 0.33774 0.42376 0.48859 0.53776 0.71760 Alpha virt. eigenvalues -- 0.72727 0.75374 0.80833 0.82628 0.88322 Alpha virt. eigenvalues -- 0.90626 0.97533 1.05210 1.09003 1.11844 Alpha virt. eigenvalues -- 1.13895 1.16979 1.19963 1.29044 1.30698 Alpha virt. eigenvalues -- 1.32963 1.40681 1.53697 1.59238 1.71675 Alpha virt. eigenvalues -- 1.81747 1.83292 1.93609 2.03495 2.11073 Alpha virt. eigenvalues -- 2.14956 2.22353 2.32513 2.38820 2.45712 Alpha virt. eigenvalues -- 2.51157 2.66843 2.75682 2.77246 2.95317 Alpha virt. eigenvalues -- 2.98639 3.25127 3.32725 3.40634 4.28711 Alpha virt. eigenvalues -- 4.49570 4.57715 4.80222 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -20.56387 -11.33172 -11.26297 -11.24885 -1.40389 1 1 C 1S 0.00001 -0.00003 0.99358 -0.06323 -0.00340 2 2S 0.00004 -0.00026 0.02754 -0.00210 0.00863 3 2PX -0.00002 0.00000 -0.00002 0.00021 -0.00358 4 2PY -0.00002 0.00015 -0.00007 0.00012 -0.00433 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00010 -0.00009 -0.01130 0.00542 0.00455 7 3PX 0.00004 -0.00002 0.00046 -0.00140 -0.00182 8 3PY 0.00015 -0.00086 0.00033 -0.00141 0.01084 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00009 -0.00171 -0.00023 -0.00017 11 4YY -0.00002 0.00004 -0.00196 -0.00014 0.00007 12 4ZZ 0.00002 -0.00013 -0.00263 0.00010 0.00030 13 4XY 0.00000 0.00005 0.00020 -0.00002 0.00020 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00427 0.06252 0.99363 -0.01776 17 2S 0.00000 0.00026 0.00142 0.02795 0.03290 18 2PX 0.00002 -0.00010 -0.00019 0.00027 -0.00739 19 2PY 0.00001 0.00013 -0.00008 -0.00018 -0.02565 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00001 0.00251 0.00331 -0.01364 0.02040 22 3PX -0.00001 0.00061 0.00127 -0.00130 -0.00796 23 3PY 0.00004 -0.00103 0.00076 0.00104 -0.01024 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00002 -0.00024 -0.00036 -0.00160 0.00010 26 4YY 0.00000 -0.00063 -0.00043 -0.00183 0.00786 27 4ZZ -0.00002 -0.00014 -0.00023 -0.00248 -0.00177 28 4XY -0.00007 -0.00006 0.00004 0.00023 0.00248 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 0.99570 -0.00031 -0.00461 -0.11654 32 2S 0.00038 0.02699 -0.00018 -0.00005 0.22138 33 2PX 0.00017 -0.00066 -0.00002 0.00004 -0.16076 34 2PY 0.00009 -0.00024 -0.00001 -0.00010 -0.08133 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00046 -0.00718 0.00007 0.00427 0.06129 37 3PX 0.00066 -0.00299 0.00051 0.00010 0.02852 38 3PY 0.00034 -0.00156 0.00009 0.00161 0.00113 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00069 -0.00118 -0.00001 -0.00022 0.02203 41 4YY -0.00023 -0.00164 0.00006 -0.00063 -0.00669 42 4ZZ -0.00001 -0.00261 -0.00004 -0.00012 -0.01768 43 4XY -0.00041 0.00057 0.00007 -0.00001 0.02256 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.99467 -0.00037 -0.00003 0.00003 -0.19529 47 2S 0.02101 0.00063 -0.00013 0.00003 0.42997 48 2PX 0.00144 0.00031 -0.00001 0.00003 0.12539 49 2PY 0.00078 0.00015 -0.00001 -0.00001 0.06874 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00491 -0.00316 0.00070 -0.00059 0.38582 52 3PX 0.00013 -0.00165 0.00009 -0.00006 0.04410 53 3PY 0.00006 -0.00081 0.00018 -0.00023 0.02703 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00361 0.00003 -0.00011 0.00013 0.01362 56 4YY -0.00386 0.00012 -0.00004 0.00011 0.00225 57 4ZZ -0.00426 0.00038 -0.00008 -0.00001 -0.00236 58 4XY 0.00021 -0.00003 0.00002 0.00000 0.01065 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00002 -0.00014 -0.00014 -0.00010 0.00264 62 2S 0.00001 -0.00015 0.00216 -0.00051 0.00273 63 6 H 1S 0.00000 0.00006 -0.00016 0.00000 0.00009 64 2S -0.00008 0.00056 0.00207 0.00001 -0.00608 65 7 H 1S 0.00000 -0.00002 -0.00007 -0.00014 0.00698 66 2S -0.00002 0.00028 0.00000 0.00172 0.00030 67 8 H 1S -0.00004 -0.00002 -0.00005 -0.00010 0.02824 68 2S -0.00015 0.00244 -0.00023 -0.00014 -0.01180 6 7 8 9 10 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -1.08635 -0.88140 -0.78713 -0.67214 -0.66711 1 1 C 1S -0.14355 0.12568 0.05016 -0.01729 0.00147 2 2S 0.27225 -0.24354 -0.09737 0.03440 -0.00012 3 2PX -0.09301 -0.04052 -0.15773 0.25475 -0.13068 4 2PY -0.05352 -0.05866 0.01285 0.13087 0.24032 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.20953 -0.22979 -0.11842 0.05786 -0.00086 7 3PX -0.00603 -0.02364 -0.04958 0.09770 -0.05443 8 3PY -0.00976 -0.02120 0.00697 0.06111 0.11044 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01395 -0.00825 -0.00130 -0.00335 -0.00833 11 4YY 0.00681 -0.01397 -0.01205 0.01690 0.00683 12 4ZZ -0.01207 0.01114 0.00520 -0.00227 0.00088 13 4XY 0.00610 0.00509 0.00816 -0.01218 0.00822 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.15861 -0.05280 -0.09308 0.03332 -0.00328 17 2S 0.30206 0.10591 0.17978 -0.06606 0.00491 18 2PX 0.09158 -0.11598 -0.12998 -0.18377 -0.10130 19 2PY 0.01117 -0.18103 0.10014 -0.13598 0.22515 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.21201 0.09614 0.21502 -0.03679 0.01524 22 3PX -0.00157 -0.03876 -0.04365 -0.05112 -0.05531 23 3PY 0.00388 -0.04056 0.02590 -0.04430 0.08858 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01346 -0.00641 0.01275 -0.00686 0.00625 26 4YY 0.00597 0.01920 0.00054 0.01096 -0.00137 27 4ZZ -0.01203 -0.00491 -0.00713 0.00126 -0.00044 28 4XY 0.00368 -0.00780 -0.00661 -0.00017 -0.00345 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.04954 -0.11744 0.08257 -0.03547 -0.02625 32 2S 0.10120 0.24908 -0.17130 0.08764 0.06034 33 2PX 0.06754 0.10743 -0.16316 -0.24889 -0.04926 34 2PY 0.10827 0.11957 0.15666 0.12833 -0.25939 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.06880 0.20501 -0.17306 0.01919 0.03171 37 3PX 0.02566 0.05517 -0.08195 -0.05972 0.02917 38 3PY 0.01935 0.02677 0.02645 0.05962 -0.07174 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00392 0.00114 -0.01184 0.00117 0.00620 41 4YY 0.01527 0.01460 0.00197 -0.00869 -0.00576 42 4ZZ -0.00390 -0.00828 0.00698 -0.00389 -0.00472 43 4XY -0.00282 -0.01149 0.00762 0.00444 0.00074 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.03657 0.06762 -0.03884 0.04990 0.04619 47 2S -0.08392 -0.15579 0.09158 -0.11459 -0.10484 48 2PX -0.00413 0.06997 -0.14943 0.13475 0.30498 49 2PY 0.01428 0.06440 0.06148 0.32168 -0.02770 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.07858 -0.19283 0.11670 -0.20265 -0.18863 52 3PX 0.00198 0.03563 -0.07940 0.07257 0.17035 53 3PY 0.00612 0.03439 0.03016 0.18723 -0.02052 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00273 0.00181 -0.01146 0.00242 0.02140 56 4YY -0.00025 0.00003 0.00944 0.01149 -0.00887 57 4ZZ -0.00006 -0.00110 0.00161 -0.00459 -0.00315 58 4XY 0.00076 0.00530 0.00121 0.02058 0.00378 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.07476 -0.10135 -0.11853 0.10079 -0.13820 62 2S 0.00987 -0.03485 -0.06163 0.06561 -0.08763 63 6 H 1S 0.06985 -0.12857 -0.04916 0.11205 0.12681 64 2S 0.01158 -0.04762 -0.02338 0.06789 0.07531 65 7 H 1S 0.07461 0.04262 0.16208 0.01415 0.11793 66 2S 0.00529 0.00788 0.07621 0.01153 0.06072 67 8 H 1S 0.03298 0.10688 -0.17999 -0.10977 0.07036 68 2S 0.00308 0.02846 -0.08922 -0.07771 0.03486 11 12 13 14 15 (A')--O (A')--O (A")--O (A')--O (A")--O EIGENVALUES -- -0.60598 -0.55573 -0.54598 -0.42389 -0.39746 1 1 C 1S -0.01548 -0.01153 0.00000 -0.00708 0.00000 2 2S 0.03529 0.02516 0.00000 0.01196 0.00000 3 2PX -0.19132 -0.23129 0.00000 -0.04534 0.00000 4 2PY -0.25325 0.23319 0.00000 -0.06669 0.00000 5 2PZ 0.00000 0.00000 0.08663 0.00000 0.34997 6 3S 0.00737 0.01943 0.00000 0.10476 0.00000 7 3PX -0.06403 -0.12178 0.00000 -0.05975 0.00000 8 3PY -0.10287 0.16223 0.00000 -0.08269 0.00000 9 3PZ 0.00000 0.00000 0.05604 0.00000 0.28696 10 4XX 0.00945 -0.02038 0.00000 0.00962 0.00000 11 4YY -0.01918 0.01773 0.00000 -0.00953 0.00000 12 4ZZ 0.00083 -0.00027 0.00000 -0.00069 0.00000 13 4XY 0.00542 0.02573 0.00000 -0.00535 0.00000 14 4XZ 0.00000 0.00000 -0.00712 0.00000 -0.02172 15 4YZ 0.00000 0.00000 -0.00441 0.00000 -0.01147 16 2 C 1S -0.01017 0.01664 0.00000 0.03443 0.00000 17 2S 0.02125 -0.03079 0.00000 -0.06335 0.00000 18 2PX 0.26938 0.23113 0.00000 0.01806 0.00000 19 2PY 0.07276 -0.13556 0.00000 0.24646 0.00000 20 2PZ 0.00000 0.00000 0.14096 0.00000 0.35692 21 3S 0.00016 -0.06471 0.00000 -0.26561 0.00000 22 3PX 0.09905 0.12552 0.00000 -0.09342 0.00000 23 3PY 0.02345 -0.12069 0.00000 0.14995 0.00000 24 3PZ 0.00000 0.00000 0.08459 0.00000 0.28572 25 4XX 0.00617 -0.02123 0.00000 0.01043 0.00000 26 4YY -0.01315 0.01222 0.00000 -0.01212 0.00000 27 4ZZ 0.00042 0.00137 0.00000 0.00151 0.00000 28 4XY 0.01576 0.02457 0.00000 -0.00667 0.00000 29 4XZ 0.00000 0.00000 0.00404 0.00000 0.02376 30 4YZ 0.00000 0.00000 -0.00691 0.00000 0.00810 31 3 C 1S 0.00265 -0.02535 0.00000 0.00279 0.00000 32 2S 0.00621 0.05456 0.00000 -0.01961 0.00000 33 2PX -0.26314 0.02196 0.00000 0.08691 0.00000 34 2PY -0.09655 0.14890 0.00000 -0.18190 0.00000 35 2PZ 0.00000 0.00000 0.32662 0.00000 -0.04132 36 3S -0.07794 0.04299 0.00000 0.02123 0.00000 37 3PX -0.06289 0.00353 0.00000 0.08602 0.00000 38 3PY -0.01092 0.04577 0.00000 -0.00851 0.00000 39 3PZ 0.00000 0.00000 0.19237 0.00000 -0.03460 40 4XX 0.00369 0.00442 0.00000 0.04358 0.00000 41 4YY -0.00981 -0.00472 0.00000 -0.03952 0.00000 42 4ZZ -0.00405 0.00002 0.00000 -0.00181 0.00000 43 4XY 0.02604 -0.00182 0.00000 -0.03494 0.00000 44 4XZ 0.00000 0.00000 -0.02861 0.00000 0.01857 45 4YZ 0.00000 0.00000 -0.00998 0.00000 0.02154 46 4 O 1S 0.03608 -0.00512 0.00000 -0.00030 0.00000 47 2S -0.07983 0.00866 0.00000 -0.00792 0.00000 48 2PX 0.30120 -0.13626 0.00000 -0.24970 0.00000 49 2PY 0.17280 0.15341 0.00000 0.46880 0.00000 50 2PZ 0.00000 0.00000 0.44971 0.00000 -0.22535 51 3S -0.18037 0.03747 0.00000 0.04574 0.00000 52 3PX 0.17550 -0.08453 0.00000 -0.18983 0.00000 53 3PY 0.09748 0.10896 0.00000 0.37485 0.00000 54 3PZ 0.00000 0.00000 0.31392 0.00000 -0.18586 55 4XX 0.01516 -0.01190 0.00000 -0.01608 0.00000 56 4YY 0.00175 0.00753 0.00000 0.01121 0.00000 57 4ZZ -0.00415 -0.00014 0.00000 -0.00273 0.00000 58 4XY 0.01506 0.00543 0.00000 0.00984 0.00000 59 4XZ 0.00000 0.00000 0.03433 0.00000 -0.01391 60 4YZ 0.00000 0.00000 0.01882 0.00000 -0.00690 61 5 H 1S -0.00333 -0.21099 0.00000 0.02417 0.00000 62 2S -0.01280 -0.16354 0.00000 0.03647 0.00000 63 6 H 1S -0.15648 0.15577 0.00000 -0.05407 0.00000 64 2S -0.12036 0.10611 0.00000 -0.04788 0.00000 65 7 H 1S -0.10693 -0.20249 0.00000 0.05560 0.00000 66 2S -0.08568 -0.13375 0.00000 0.06456 0.00000 67 8 H 1S -0.11092 -0.00809 0.00000 0.18607 0.00000 68 2S -0.09106 -0.01803 0.00000 0.22380 0.00000 16 17 18 19 20 (A")--V (A")--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.09936 0.24736 0.25129 0.26061 0.30752 1 1 C 1S 0.00000 0.00000 -0.10606 0.01619 -0.05450 2 2S 0.00000 0.00000 0.11250 -0.02416 0.06324 3 2PX 0.00000 0.00000 0.16863 0.06225 0.09360 4 2PY 0.00000 0.00000 0.04116 -0.20224 -0.11450 5 2PZ 0.32145 -0.14616 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.94214 -0.35468 0.87539 7 3PX 0.00000 0.00000 0.65056 0.15841 0.30891 8 3PY 0.00000 0.00000 0.18042 -0.75861 -0.48677 9 3PZ 0.54894 -0.54977 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00424 -0.00993 -0.01658 11 4YY 0.00000 0.00000 -0.01040 0.01354 0.00937 12 4ZZ 0.00000 0.00000 -0.00790 -0.00204 -0.00090 13 4XY 0.00000 0.00000 0.00186 0.00564 0.01109 14 4XZ 0.01066 -0.02650 0.00000 0.00000 0.00000 15 4YZ 0.00828 -0.00370 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00306 0.06484 -0.00688 17 2S 0.00000 0.00000 -0.02171 -0.06404 0.00381 18 2PX 0.00000 0.00000 -0.03774 0.16687 -0.00362 19 2PY 0.00000 0.00000 0.03393 -0.08923 -0.15695 20 2PZ -0.20922 0.31831 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.31775 -1.20822 0.09633 22 3PX 0.00000 0.00000 -0.35777 0.52833 0.12689 23 3PY 0.00000 0.00000 -0.07761 -0.05323 -0.67085 24 3PZ -0.37682 0.77852 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00083 0.01189 0.02056 26 4YY 0.00000 0.00000 -0.00326 -0.00806 -0.02220 27 4ZZ 0.00000 0.00000 0.00025 0.00361 0.00215 28 4XY 0.00000 0.00000 0.00034 -0.02193 0.00459 29 4XZ 0.01768 -0.01233 0.00000 0.00000 0.00000 30 4YZ 0.02540 0.01912 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.04344 -0.02945 0.09776 32 2S 0.00000 0.00000 0.05392 0.01084 -0.11763 33 2PX 0.00000 0.00000 0.12395 0.11925 -0.20614 34 2PY 0.00000 0.00000 -0.09602 -0.07553 0.02136 35 2PZ -0.27078 -0.34406 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.63650 0.69157 -1.55094 37 3PX 0.00000 0.00000 0.43232 0.36096 -1.06876 38 3PY 0.00000 0.00000 -0.49803 0.00613 -0.13563 39 3PZ -0.35402 -0.76770 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.00521 0.00844 0.00756 41 4YY 0.00000 0.00000 -0.00227 -0.00571 0.01207 42 4ZZ 0.00000 0.00000 0.00027 -0.00711 -0.00257 43 4XY 0.00000 0.00000 -0.01255 0.01900 0.00295 44 4XZ -0.01955 -0.02364 0.00000 0.00000 0.00000 45 4YZ -0.02374 0.01276 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.01020 -0.00776 0.01300 47 2S 0.00000 0.00000 -0.02661 0.00860 0.02301 48 2PX 0.00000 0.00000 -0.06569 0.01684 0.05513 49 2PY 0.00000 0.00000 0.01768 0.03074 -0.01304 50 2PZ 0.28224 0.24219 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.07484 0.10566 -0.42471 52 3PX 0.00000 0.00000 -0.14366 -0.00324 -0.00740 53 3PY 0.00000 0.00000 0.10263 0.07429 -0.11930 54 3PZ 0.34781 0.42105 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00438 -0.00223 0.00790 56 4YY 0.00000 0.00000 0.00087 -0.00682 0.02050 57 4ZZ 0.00000 0.00000 0.00123 -0.00240 0.01255 58 4XY 0.00000 0.00000 0.00031 -0.00365 -0.00967 59 4XZ 0.00345 -0.00422 0.00000 0.00000 0.00000 60 4YZ -0.00059 0.00431 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 -0.00844 -0.01572 -0.06506 62 2S 0.00000 0.00000 -1.39759 -0.67097 -1.25711 63 6 H 1S 0.00000 0.00000 -0.03652 0.02459 0.04133 64 2S 0.00000 0.00000 -1.20294 1.15015 0.27426 65 7 H 1S 0.00000 0.00000 0.01860 0.06071 0.00822 66 2S 0.00000 0.00000 -0.21979 1.42632 0.45144 67 8 H 1S 0.00000 0.00000 0.02675 -0.02871 0.03049 68 2S 0.00000 0.00000 -0.97926 -0.83631 1.72478 21 22 23 24 25 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.33774 0.42376 0.48859 0.53776 0.71760 1 1 C 1S -0.04386 -0.03296 0.07199 0.00403 0.00589 2 2S 0.05700 -0.05702 0.02022 0.01603 -0.46983 3 2PX -0.07449 0.11847 0.00057 0.16968 0.50191 4 2PY 0.21037 0.11312 0.04625 -0.07807 0.21795 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.43297 1.83792 -2.88642 -1.82496 -0.56731 7 3PX -0.63207 -0.56108 2.45093 1.82209 -0.30170 8 3PY 1.38371 -0.68356 1.72395 -0.31176 0.14230 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00805 -0.01672 -0.00512 0.02142 -0.06726 11 4YY 0.00373 0.02845 -0.01322 -0.04000 -0.01972 12 4ZZ -0.00250 -0.01145 0.01239 0.00370 -0.00126 13 4XY -0.00501 0.00501 0.03646 -0.03879 -0.00247 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.08132 0.03239 -0.09811 0.04911 -0.08221 17 2S -0.10692 0.05975 0.08678 -0.10373 -0.33076 18 2PX 0.12278 -0.12166 0.21850 0.00025 -0.22854 19 2PY -0.08188 -0.03270 -0.03393 0.19335 -0.34028 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.40901 -1.99290 3.72783 -0.17285 1.37296 22 3PX 1.12885 -1.38376 2.43655 1.82236 1.24329 23 3PY -0.92227 0.69159 0.06160 3.01406 0.31557 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.01129 -0.00091 0.02409 -0.02815 -0.09964 26 4YY 0.01581 0.01132 0.01110 0.02749 -0.07063 27 4ZZ 0.00011 0.00611 -0.00602 -0.00800 0.04764 28 4XY 0.01562 -0.02946 -0.00627 0.01248 -0.06203 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01037 0.02281 0.05553 -0.07494 0.03540 32 2S 0.04568 0.01738 0.04742 0.02611 -0.39337 33 2PX -0.03556 0.02742 0.05443 -0.14606 -0.07020 34 2PY 0.14289 0.11586 -0.04293 0.38498 -0.20732 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.28757 -1.05032 -1.58469 2.76254 0.80430 37 3PX -0.57780 1.97322 -0.09205 -1.40712 -0.47531 38 3PY 0.14863 1.71451 -0.19714 1.82957 -0.67793 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00162 -0.00101 0.00934 0.01066 -0.03204 41 4YY -0.00632 0.00139 0.00615 -0.01451 0.00417 42 4ZZ 0.00561 -0.01052 -0.00493 0.01570 -0.02046 43 4XY 0.00633 -0.00129 0.01262 0.01660 0.07120 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.01100 -0.10259 -0.03955 0.03667 0.01658 47 2S -0.00617 0.02382 0.10594 0.04442 0.07309 48 2PX 0.04011 0.11317 0.04590 -0.00953 -0.00273 49 2PY -0.06098 -0.01125 0.11097 -0.06098 0.20921 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.26272 2.41022 0.44531 -1.10380 -0.82873 52 3PX -0.00046 0.86180 0.23546 -0.20598 -0.32350 53 3PY -0.13914 0.25536 0.26387 -0.59612 -0.01918 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00024 -0.01486 0.02366 0.01115 0.02173 56 4YY 0.00604 -0.05730 0.00216 0.02558 0.00365 57 4ZZ 0.00569 -0.07716 -0.00467 0.05614 0.04862 58 4XY -0.00389 0.03597 0.01087 -0.00300 -0.03239 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.01184 -0.03116 -0.14946 0.09712 -0.01677 62 2S 1.02021 -0.54128 -0.13240 -1.29263 0.19146 63 6 H 1S 0.00344 0.07721 -0.04067 -0.18957 0.01018 64 2S -1.71113 -0.18347 -0.83539 0.41529 -0.24001 65 7 H 1S -0.02549 0.09514 0.04920 -0.04613 -0.11935 66 2S 1.99092 -0.71166 0.84342 -0.03233 0.19986 67 8 H 1S -0.03640 0.04012 0.03735 -0.07385 -0.25095 68 2S 0.52814 0.07138 0.46687 1.26111 -0.07389 26 27 28 29 30 (A")--V (A')--V (A")--V (A')--V (A")--V EIGENVALUES -- 0.72727 0.75374 0.80833 0.82628 0.88322 1 1 C 1S 0.00000 -0.00129 0.00000 -0.03654 0.00000 2 2S 0.00000 -0.23093 0.00000 -0.43141 0.00000 3 2PX 0.00000 -0.18996 0.00000 -0.06035 0.00000 4 2PY 0.00000 0.24460 0.00000 -0.22513 0.00000 5 2PZ 0.61049 0.00000 0.69580 0.00000 0.59665 6 3S 0.00000 0.26047 0.00000 1.22575 0.00000 7 3PX 0.00000 0.92452 0.00000 0.17295 0.00000 8 3PY 0.00000 -0.55117 0.00000 0.55632 0.00000 9 3PZ -0.53558 0.00000 -0.64821 0.00000 -0.94970 10 4XX 0.00000 -0.04159 0.00000 -0.04709 0.00000 11 4YY 0.00000 -0.00943 0.00000 -0.12583 0.00000 12 4ZZ 0.00000 0.00358 0.00000 0.04293 0.00000 13 4XY 0.00000 0.05351 0.00000 -0.00450 0.00000 14 4XZ -0.03801 0.00000 -0.02714 0.00000 0.03275 15 4YZ -0.00927 0.00000 -0.03409 0.00000 0.03169 16 2 C 1S 0.00000 0.00931 0.00000 -0.02612 0.00000 17 2S 0.00000 -0.41298 0.00000 -0.38912 0.00000 18 2PX 0.00000 0.01532 0.00000 0.02192 0.00000 19 2PY 0.00000 0.53305 0.00000 -0.20226 0.00000 20 2PZ 0.45580 0.00000 0.25758 0.00000 -0.97013 21 3S 0.00000 -0.01009 0.00000 0.28644 0.00000 22 3PX 0.00000 0.17357 0.00000 -0.47769 0.00000 23 3PY 0.00000 0.31624 0.00000 0.27954 0.00000 24 3PZ -0.25759 0.00000 -0.44214 0.00000 1.44335 25 4XX 0.00000 -0.02341 0.00000 -0.04737 0.00000 26 4YY 0.00000 -0.10236 0.00000 -0.11617 0.00000 27 4ZZ 0.00000 0.00350 0.00000 0.04117 0.00000 28 4XY 0.00000 -0.02450 0.00000 0.07970 0.00000 29 4XZ 0.04436 0.00000 0.06143 0.00000 0.00133 30 4YZ -0.01205 0.00000 0.03484 0.00000 0.03545 31 3 C 1S 0.00000 -0.05395 0.00000 0.02090 0.00000 32 2S 0.00000 -0.51723 0.00000 -0.02707 0.00000 33 2PX 0.00000 -0.08850 0.00000 0.12007 0.00000 34 2PY 0.00000 -0.26085 0.00000 -0.38891 0.00000 35 2PZ 0.72872 0.00000 -0.75406 0.00000 0.16646 36 3S 0.00000 1.60175 0.00000 -0.49045 0.00000 37 3PX 0.00000 -0.19651 0.00000 -0.03267 0.00000 38 3PY 0.00000 1.03088 0.00000 1.00997 0.00000 39 3PZ -0.69456 0.00000 1.04580 0.00000 -0.52276 40 4XX 0.00000 -0.03689 0.00000 -0.00242 0.00000 41 4YY 0.00000 -0.15353 0.00000 0.03814 0.00000 42 4ZZ 0.00000 0.02841 0.00000 -0.02314 0.00000 43 4XY 0.00000 0.03723 0.00000 -0.07147 0.00000 44 4XZ -0.01047 0.00000 0.02035 0.00000 -0.02367 45 4YZ 0.01949 0.00000 -0.01342 0.00000 -0.02529 46 4 O 1S 0.00000 0.01999 0.00000 -0.01155 0.00000 47 2S 0.00000 -0.10746 0.00000 0.02781 0.00000 48 2PX 0.00000 0.05863 0.00000 0.04997 0.00000 49 2PY 0.00000 -0.08660 0.00000 -0.19384 0.00000 50 2PZ 0.01165 0.00000 -0.07017 0.00000 -0.04526 51 3S 0.00000 -0.21377 0.00000 0.40161 0.00000 52 3PX 0.00000 -0.12754 0.00000 0.22038 0.00000 53 3PY 0.00000 -0.29347 0.00000 0.01872 0.00000 54 3PZ 0.04685 0.00000 -0.09186 0.00000 0.10056 55 4XX 0.00000 -0.02602 0.00000 0.03870 0.00000 56 4YY 0.00000 -0.03651 0.00000 0.00915 0.00000 57 4ZZ 0.00000 0.00650 0.00000 -0.01650 0.00000 58 4XY 0.00000 -0.00286 0.00000 0.00534 0.00000 59 4XZ 0.05382 0.00000 -0.05189 0.00000 0.00900 60 4YZ 0.02659 0.00000 -0.03864 0.00000 0.03171 61 5 H 1S 0.00000 -0.37278 0.00000 -0.13891 0.00000 62 2S 0.00000 -0.50496 0.00000 -0.12680 0.00000 63 6 H 1S 0.00000 0.10347 0.00000 -0.44922 0.00000 64 2S 0.00000 0.06111 0.00000 -0.31659 0.00000 65 7 H 1S 0.00000 0.10540 0.00000 -0.46979 0.00000 66 2S 0.00000 -0.21378 0.00000 -0.16529 0.00000 67 8 H 1S 0.00000 -0.22735 0.00000 0.37010 0.00000 68 2S 0.00000 0.14834 0.00000 0.23306 0.00000 31 32 33 34 35 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.90626 0.97533 1.05210 1.09003 1.11844 1 1 C 1S -0.09207 0.00503 0.03834 -0.00183 0.00417 2 2S -0.41981 0.18954 -0.13870 0.23329 -0.31607 3 2PX -0.42236 -0.01257 -0.01034 0.37340 0.30146 4 2PY -0.16269 -0.05670 -0.01576 -0.77990 -0.53827 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.93323 -0.92027 0.80821 -0.70162 1.09070 7 3PX 0.05972 0.47669 -0.24382 -0.74224 -0.95249 8 3PY 0.08551 0.04517 0.09245 2.02176 1.09474 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.17832 -0.05059 0.04091 -0.05150 -0.06032 11 4YY -0.10054 0.06733 0.02849 0.07748 0.04983 12 4ZZ 0.08268 0.00755 -0.05597 0.02183 -0.03150 13 4XY -0.03007 0.02056 0.01100 0.05503 0.08077 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.06740 0.00535 -0.02995 0.00897 0.00021 17 2S -0.25764 0.34052 -0.41462 -0.23962 -0.31407 18 2PX -0.39800 -0.11774 0.35895 0.01110 0.30941 19 2PY -0.17587 -0.27609 0.09144 0.08822 0.05334 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.25294 -0.93433 1.34412 0.58289 0.42676 22 3PX -0.32993 0.80037 -1.58824 0.55409 -0.86907 23 3PY -0.72852 1.15571 -0.69867 -0.66118 -0.62268 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.08478 0.07986 -0.08772 0.06520 0.01650 26 4YY 0.05129 -0.04415 -0.03840 -0.06244 -0.05372 27 4ZZ -0.07317 0.02211 0.01955 -0.03098 -0.03794 28 4XY 0.04795 0.02479 0.06474 -0.07040 -0.10778 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00503 -0.03828 -0.03383 -0.06264 0.04168 32 2S 0.19820 0.51474 -0.46723 0.06210 -0.09593 33 2PX -0.18003 -0.72111 -0.68470 0.28179 -0.24101 34 2PY 0.41634 -0.60294 0.33366 -0.14505 0.25961 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.63794 1.15629 0.17750 -0.92011 0.10182 37 3PX 0.79342 -0.08040 2.29917 -0.29371 0.54222 38 3PY -1.39440 1.16771 -1.37796 0.34752 -0.53953 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00154 -0.06668 -0.15024 -0.16121 0.20172 41 4YY 0.01163 0.10293 -0.08325 -0.04666 -0.05623 42 4ZZ 0.00567 0.05241 0.02099 0.12646 -0.09476 43 4XY -0.03817 -0.07589 -0.17160 -0.04662 0.05778 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.00381 0.05689 0.00743 0.00779 -0.01570 47 2S 0.00553 -0.22702 0.20579 0.23197 -0.31592 48 2PX -0.12681 -0.14208 -0.36083 -0.33452 0.39520 49 2PY 0.09996 -0.05782 -0.13947 -0.15501 0.15710 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.19871 -0.24182 0.32160 -0.20645 0.60878 52 3PX 0.03909 -0.66433 0.36923 0.58654 -0.50809 53 3PY 0.22357 -0.49336 0.45589 0.23996 -0.26892 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00053 0.08840 0.14768 0.17887 -0.25254 56 4YY 0.03062 -0.08315 0.17721 0.07796 -0.07596 57 4ZZ -0.01414 -0.08281 0.04311 0.10353 -0.12064 58 4XY 0.02987 0.09254 0.12210 0.03315 -0.01367 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.45730 -0.11964 0.23398 -0.28974 -0.21145 62 2S -0.04143 0.01429 -0.04638 1.38024 0.97291 63 6 H 1S -0.36037 0.15563 0.15646 0.21525 0.29939 64 2S -0.19253 -0.13909 -0.23070 -1.23363 -1.07646 65 7 H 1S 0.27739 0.10353 -0.22606 0.22949 0.27233 66 2S -0.05417 0.20592 -0.44248 -0.01029 -0.71051 67 8 H 1S -0.09127 0.02306 0.20134 -0.41027 0.47508 68 2S -0.75842 0.29091 -1.85196 0.80630 -0.88045 36 37 38 39 40 (A')--V (A')--V (A')--V (A")--V (A')--V EIGENVALUES -- 1.13895 1.16979 1.19963 1.29044 1.30698 1 1 C 1S -0.00518 0.00562 0.01824 0.00000 -0.02133 2 2S 0.22185 0.45628 -1.14110 0.00000 -0.65059 3 2PX -0.28896 -0.29834 -0.56518 0.00000 0.17980 4 2PY 0.25236 -0.30712 -0.28074 0.00000 -0.12092 5 2PZ 0.00000 0.00000 0.00000 -0.05119 0.00000 6 3S 0.01017 -2.14900 2.28790 0.00000 3.87720 7 3PX 0.90549 1.14367 0.91183 0.00000 -1.77515 8 3PY -1.51475 0.78937 0.43657 0.00000 0.48504 9 3PZ 0.00000 0.00000 0.00000 0.07062 0.00000 10 4XX -0.01150 -0.06575 -0.10230 0.00000 0.08856 11 4YY 0.06852 0.11042 0.03442 0.00000 -0.12772 12 4ZZ -0.00882 -0.01373 -0.15465 0.00000 -0.05014 13 4XY 0.03700 -0.07265 -0.12054 0.00000 0.03418 14 4XZ 0.00000 0.00000 0.00000 0.00046 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.03595 0.00000 16 2 C 1S 0.04249 0.02723 0.00343 0.00000 0.03596 17 2S -0.30020 0.53047 -0.18729 0.00000 0.99200 18 2PX 0.64271 -0.61152 -0.07301 0.00000 0.19925 19 2PY -0.81134 -0.23203 -0.05705 0.00000 0.13180 20 2PZ 0.00000 0.00000 0.00000 0.02754 0.00000 21 3S -0.20964 -1.53032 0.32348 0.00000 -3.65446 22 3PX -1.81632 2.32468 0.23418 0.00000 -1.90788 23 3PY 3.15018 1.81805 0.12000 0.00000 -1.35559 24 3PZ 0.00000 0.00000 0.00000 0.08342 0.00000 25 4XX 0.05377 0.16966 0.00975 0.00000 0.03217 26 4YY -0.06034 -0.05796 0.01176 0.00000 0.10080 27 4ZZ -0.09096 0.00421 -0.01941 0.00000 -0.00704 28 4XY -0.07730 0.07137 -0.00092 0.00000 -0.06961 29 4XZ 0.00000 0.00000 0.00000 -0.04335 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01201 0.00000 31 3 C 1S -0.01578 -0.00714 -0.00170 0.00000 -0.01650 32 2S -0.52705 -1.33756 0.31571 0.00000 -0.45307 33 2PX 0.07935 -0.04804 0.16094 0.00000 -0.29293 34 2PY -0.13539 -0.08552 -0.10046 0.00000 0.06184 35 2PZ 0.00000 0.00000 0.00000 0.13233 0.00000 36 3S 2.72754 4.04946 -0.70254 0.00000 0.96663 37 3PX 0.25423 -0.55344 -0.38783 0.00000 1.72567 38 3PY 1.29639 1.51069 0.29251 0.00000 -0.74961 39 3PZ 0.00000 0.00000 0.00000 -0.58065 0.00000 40 4XX -0.06472 -0.04380 -0.01117 0.00000 -0.13795 41 4YY 0.04107 -0.05568 0.03108 0.00000 0.05299 42 4ZZ -0.02071 -0.07847 0.02988 0.00000 -0.00224 43 4XY 0.08157 -0.03135 0.04723 0.00000 0.12674 44 4XZ 0.00000 0.00000 0.00000 0.05249 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.06703 0.00000 46 4 O 1S 0.00068 -0.00293 0.00024 0.00000 -0.00257 47 2S 0.01701 0.18501 -0.00705 0.00000 -0.02560 48 2PX -0.00481 0.10195 0.02430 0.00000 0.27016 49 2PY -0.03156 0.00249 -0.02043 0.00000 -0.45023 50 2PZ 0.00000 0.00000 0.00000 -0.96727 0.00000 51 3S -0.13675 -0.89152 0.03858 0.00000 0.37467 52 3PX 0.00889 0.00443 -0.02698 0.00000 -0.51118 53 3PY -0.07888 -0.19700 0.00215 0.00000 0.82239 54 3PZ 0.00000 0.00000 0.00000 1.26176 0.00000 55 4XX -0.00772 -0.01078 0.02104 0.00000 0.04836 56 4YY -0.01976 0.00334 -0.02581 0.00000 -0.05777 57 4ZZ 0.05046 0.14868 -0.01041 0.00000 -0.01290 58 4XY -0.03051 -0.02914 -0.01442 0.00000 -0.03599 59 4XZ 0.00000 0.00000 0.00000 -0.04394 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01187 0.00000 61 5 H 1S 0.01326 0.07419 0.63742 0.00000 0.08224 62 2S -0.78602 -0.02620 -1.43465 0.00000 0.27756 63 6 H 1S -0.08035 0.20914 0.57338 0.00000 -0.40526 64 2S 0.71885 -0.50933 -1.30817 0.00000 -0.52015 65 7 H 1S 0.50491 -0.04317 0.02921 0.00000 0.14793 66 2S -2.37188 0.93157 0.00490 0.00000 0.04846 67 8 H 1S -0.15122 0.32178 -0.23439 0.00000 -0.29848 68 2S 0.09642 -0.35661 0.81387 0.00000 -1.00991 41 42 43 44 45 (A')--V (A')--V (A')--V (A")--V (A")--V EIGENVALUES -- 1.32963 1.40681 1.53697 1.59238 1.71675 1 1 C 1S 0.00263 0.01971 0.01494 0.00000 0.00000 2 2S 0.59275 0.86991 0.15256 0.00000 0.00000 3 2PX -0.18035 -0.13496 0.08244 0.00000 0.00000 4 2PY -0.30308 -0.06226 0.21663 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.13587 -0.12167 6 3S -0.30538 -3.60192 -3.20017 0.00000 0.00000 7 3PX -0.53714 1.25459 -0.02802 0.00000 0.00000 8 3PY 1.78278 0.15302 2.03448 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00747 -0.00042 10 4XX 0.12745 -0.05828 -0.00819 0.00000 0.00000 11 4YY -0.04428 0.11205 -0.05682 0.00000 0.00000 12 4ZZ 0.00980 0.05202 0.09142 0.00000 0.00000 13 4XY -0.10426 -0.06577 -0.12413 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.35098 -0.25004 15 4YZ 0.00000 0.00000 0.00000 -0.00687 -0.43684 16 2 C 1S -0.00746 -0.03568 -0.03012 0.00000 0.00000 17 2S -0.44067 -1.09118 -0.73695 0.00000 0.00000 18 2PX -0.03669 -0.25751 -0.22186 0.00000 0.00000 19 2PY 0.08509 -0.04581 0.17644 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.01595 -0.19251 21 3S 1.20561 5.23637 3.31757 0.00000 0.00000 22 3PX -0.63688 0.90781 3.87105 0.00000 0.00000 23 3PY -1.60670 0.06164 -2.36992 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.04545 0.12134 25 4XX 0.01059 -0.05531 0.02080 0.00000 0.00000 26 4YY -0.08449 -0.02228 -0.06866 0.00000 0.00000 27 4ZZ -0.00624 -0.02772 0.02896 0.00000 0.00000 28 4XY 0.03548 0.08331 -0.10537 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.17111 0.56574 30 4YZ 0.00000 0.00000 0.00000 -0.50843 -0.21752 31 3 C 1S 0.01191 0.02508 0.02659 0.00000 0.00000 32 2S -0.10159 0.39388 0.28839 0.00000 0.00000 33 2PX -0.15982 -0.05732 -0.06369 0.00000 0.00000 34 2PY -0.19130 0.26953 -0.16184 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.04012 0.11373 36 3S -0.68445 -1.23987 -2.06333 0.00000 0.00000 37 3PX 1.31157 0.45964 -2.40182 0.00000 0.00000 38 3PY -0.38629 -1.98462 -0.98218 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04320 -0.19332 40 4XX 0.05056 -0.03052 0.04233 0.00000 0.00000 41 4YY -0.13354 0.06304 -0.09283 0.00000 0.00000 42 4ZZ 0.03542 -0.01028 0.05645 0.00000 0.00000 43 4XY 0.13069 0.07475 -0.03057 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.06375 0.31517 45 4YZ 0.00000 0.00000 0.00000 0.53728 0.15160 46 4 O 1S -0.00762 -0.00053 0.04385 0.00000 0.00000 47 2S 0.14884 0.13675 0.36606 0.00000 0.00000 48 2PX 0.15918 0.41080 -0.03879 0.00000 0.00000 49 2PY 0.43452 -0.45487 -0.24584 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.08107 0.04360 51 3S 0.31287 -0.21441 -1.90706 0.00000 0.00000 52 3PX -0.32684 -0.75857 -0.26695 0.00000 0.00000 53 3PY -0.44416 1.00434 0.05813 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.02975 0.15326 55 4XX 0.03607 0.10811 0.13497 0.00000 0.00000 56 4YY 0.02271 -0.02028 0.10365 0.00000 0.00000 57 4ZZ -0.02562 -0.01663 0.16804 0.00000 0.00000 58 4XY 0.01080 -0.04926 0.06829 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.18751 -0.18666 60 4YZ 0.00000 0.00000 0.00000 0.09853 -0.10409 61 5 H 1S 0.42285 -0.10355 0.57975 0.00000 0.00000 62 2S 0.54417 0.22214 0.69481 0.00000 0.00000 63 6 H 1S -0.44656 0.26500 -0.38119 0.00000 0.00000 64 2S -0.46630 0.33978 -0.22551 0.00000 0.00000 65 7 H 1S -0.06709 -0.28807 0.87879 0.00000 0.00000 66 2S 0.00581 -0.24762 1.35388 0.00000 0.00000 67 8 H 1S -0.49924 -0.12225 0.57615 0.00000 0.00000 68 2S -0.22550 -0.54212 0.72812 0.00000 0.00000 46 47 48 49 50 (A')--V (A")--V (A")--V (A')--V (A')--V EIGENVALUES -- 1.81747 1.83292 1.93609 2.03495 2.11073 1 1 C 1S 0.01573 0.00000 0.00000 0.00836 -0.00290 2 2S 0.30650 0.00000 0.00000 0.04843 0.00341 3 2PX 0.02401 0.00000 0.00000 -0.08349 0.02090 4 2PY -0.12304 0.00000 0.00000 -0.02954 -0.15654 5 2PZ 0.00000 0.08063 -0.04210 0.00000 0.00000 6 3S -1.09023 0.00000 0.00000 0.88467 0.25145 7 3PX 0.15959 0.00000 0.00000 -0.48659 -0.06519 8 3PY 1.55995 0.00000 0.00000 0.00260 -0.10658 9 3PZ 0.00000 -0.09480 0.08914 0.00000 0.00000 10 4XX 0.09607 0.00000 0.00000 -0.06014 0.13670 11 4YY 0.04617 0.00000 0.00000 -0.12185 -0.10393 12 4ZZ -0.14323 0.00000 0.00000 0.20126 0.01133 13 4XY -0.09218 0.00000 0.00000 0.10350 -0.21756 14 4XZ 0.00000 0.11909 -0.54558 0.00000 0.00000 15 4YZ 0.00000 0.32265 0.65075 0.00000 0.00000 16 2 C 1S -0.02605 0.00000 0.00000 0.00018 0.01464 17 2S -0.55002 0.00000 0.00000 0.11694 -0.28378 18 2PX -0.08845 0.00000 0.00000 0.05938 0.12545 19 2PY 0.07814 0.00000 0.00000 -0.15920 0.24001 20 2PZ 0.00000 0.03389 -0.04747 0.00000 0.00000 21 3S 2.31656 0.00000 0.00000 0.13494 -0.25657 22 3PX 0.39921 0.00000 0.00000 -1.36188 -0.13919 23 3PY -1.09196 0.00000 0.00000 -0.59750 -0.32531 24 3PZ 0.00000 0.11060 -0.19465 0.00000 0.00000 25 4XX 0.03646 0.00000 0.00000 -0.00508 -0.29582 26 4YY 0.05320 0.00000 0.00000 -0.26738 0.37423 27 4ZZ -0.11429 0.00000 0.00000 0.35685 -0.09218 28 4XY 0.06424 0.00000 0.00000 0.07331 0.05805 29 4XZ 0.00000 -0.21175 0.12718 0.00000 0.00000 30 4YZ 0.00000 0.04886 0.07339 0.00000 0.00000 31 3 C 1S -0.02781 0.00000 0.00000 0.01823 0.01730 32 2S -0.19441 0.00000 0.00000 0.30496 -0.16698 33 2PX -0.04223 0.00000 0.00000 0.00085 -0.12457 34 2PY -0.00576 0.00000 0.00000 0.28753 -0.03458 35 2PZ 0.00000 0.17384 -0.01103 0.00000 0.00000 36 3S -3.79777 0.00000 0.00000 -2.50204 0.02182 37 3PX 2.51748 0.00000 0.00000 1.84243 -0.51863 38 3PY 0.29588 0.00000 0.00000 -0.44236 0.57645 39 3PZ 0.00000 -0.12924 0.18647 0.00000 0.00000 40 4XX -0.13894 0.00000 0.00000 -0.13691 -0.36388 41 4YY 0.16172 0.00000 0.00000 -0.27277 0.28738 42 4ZZ -0.05379 0.00000 0.00000 0.50711 0.01597 43 4XY -0.20634 0.00000 0.00000 0.05805 0.25152 44 4XZ 0.00000 0.62555 -0.03938 0.00000 0.00000 45 4YZ 0.00000 -0.11988 0.33097 0.00000 0.00000 46 4 O 1S -0.10539 0.00000 0.00000 -0.04918 0.00479 47 2S -1.70777 0.00000 0.00000 -0.76942 0.12897 48 2PX -0.19561 0.00000 0.00000 0.01961 -0.10014 49 2PY -0.09552 0.00000 0.00000 -0.04176 0.26123 50 2PZ 0.00000 0.15441 0.06934 0.00000 0.00000 51 3S 5.79526 0.00000 0.00000 3.01028 -0.37048 52 3PX 1.53118 0.00000 0.00000 0.64570 0.11095 53 3PY 1.00973 0.00000 0.00000 0.62858 -0.45742 54 3PZ 0.00000 0.04543 -0.08934 0.00000 0.00000 55 4XX -0.39391 0.00000 0.00000 -0.32297 0.31026 56 4YY -0.31430 0.00000 0.00000 -0.57568 -0.51326 57 4ZZ -0.54360 0.00000 0.00000 0.41134 0.28052 58 4XY -0.22855 0.00000 0.00000 0.17681 -0.12494 59 4XZ 0.00000 -0.22203 -0.23102 0.00000 0.00000 60 4YZ 0.00000 -0.43048 0.25626 0.00000 0.00000 61 5 H 1S 0.20329 0.00000 0.00000 0.19086 -0.28487 62 2S 0.27799 0.00000 0.00000 0.05172 0.09599 63 6 H 1S -0.22997 0.00000 0.00000 0.01269 0.18588 64 2S -0.54963 0.00000 0.00000 -0.02881 -0.01480 65 7 H 1S 0.06523 0.00000 0.00000 -0.09944 0.16004 66 2S 0.13819 0.00000 0.00000 -0.28604 -0.04880 67 8 H 1S -0.10195 0.00000 0.00000 0.05482 0.55991 68 2S -0.33557 0.00000 0.00000 -0.43012 0.12236 51 52 53 54 55 (A")--V (A')--V (A')--V (A')--V (A")--V EIGENVALUES -- 2.14956 2.22353 2.32513 2.38820 2.45712 1 1 C 1S 0.00000 0.02749 -0.01905 0.01696 0.00000 2 2S 0.00000 0.06790 -0.21621 0.25908 0.00000 3 2PX 0.00000 0.00334 0.29897 -0.11706 0.00000 4 2PY 0.00000 -0.12671 0.00660 -0.22066 0.00000 5 2PZ -0.00873 0.00000 0.00000 0.00000 0.02950 6 3S 0.00000 -0.64523 -0.34021 0.19364 0.00000 7 3PX 0.00000 0.09330 -0.16417 0.20783 0.00000 8 3PY 0.00000 -0.30153 0.27265 0.06801 0.00000 9 3PZ 0.03865 0.00000 0.00000 0.00000 0.20001 10 4XX 0.00000 0.05612 0.41108 0.04360 0.00000 11 4YY 0.00000 -0.54603 -0.24654 0.01188 0.00000 12 4ZZ 0.00000 0.52821 -0.33656 0.11655 0.00000 13 4XY 0.00000 0.08021 -0.01244 -0.65575 0.00000 14 4XZ 0.17359 0.00000 0.00000 0.00000 -0.34386 15 4YZ -0.30289 0.00000 0.00000 0.00000 -0.37892 16 2 C 1S 0.00000 0.03651 -0.03384 0.00575 0.00000 17 2S 0.00000 0.23663 -0.41781 0.28002 0.00000 18 2PX 0.00000 0.10001 -0.06144 0.22110 0.00000 19 2PY 0.00000 -0.08680 -0.10348 -0.16110 0.00000 20 2PZ 0.06148 0.00000 0.00000 0.00000 -0.09700 21 3S 0.00000 -1.29443 1.36034 0.34348 0.00000 22 3PX 0.00000 0.51572 0.80691 -0.76977 0.00000 23 3PY 0.00000 0.82554 -0.70812 -0.53268 0.00000 24 3PZ -0.13474 0.00000 0.00000 0.00000 -0.37334 25 4XX 0.00000 -0.30683 0.04729 -0.48276 0.00000 26 4YY 0.00000 -0.16473 0.06404 0.41145 0.00000 27 4ZZ 0.00000 0.46600 -0.23290 0.22836 0.00000 28 4XY 0.00000 0.39820 0.51483 -0.14986 0.00000 29 4XZ -0.17738 0.00000 0.00000 0.00000 -0.45922 30 4YZ 0.44950 0.00000 0.00000 0.00000 0.46398 31 3 C 1S 0.00000 0.00503 0.00843 0.00956 0.00000 32 2S 0.00000 -0.26447 0.05497 -0.07654 0.00000 33 2PX 0.00000 0.07840 0.14627 -0.04271 0.00000 34 2PY 0.00000 0.02426 -0.15655 -0.30958 0.00000 35 2PZ 0.11721 0.00000 0.00000 0.00000 0.11027 36 3S 0.00000 1.35294 -0.64567 -0.73748 0.00000 37 3PX 0.00000 -0.20998 -0.10347 0.87548 0.00000 38 3PY 0.00000 0.82263 -0.77833 -0.59299 0.00000 39 3PZ 0.10486 0.00000 0.00000 0.00000 0.31530 40 4XX 0.00000 -0.13116 0.19219 0.13782 0.00000 41 4YY 0.00000 0.13723 0.06252 -0.14903 0.00000 42 4ZZ 0.00000 0.10800 -0.31458 -0.00174 0.00000 43 4XY 0.00000 -0.18864 -0.37426 0.02932 0.00000 44 4XZ 0.18085 0.00000 0.00000 0.00000 -0.30281 45 4YZ -0.07306 0.00000 0.00000 0.00000 0.55043 46 4 O 1S 0.00000 0.00556 -0.00258 -0.00590 0.00000 47 2S 0.00000 0.17530 0.16395 -0.28696 0.00000 48 2PX 0.00000 0.17865 0.15012 -0.05351 0.00000 49 2PY 0.00000 0.10483 -0.05137 -0.16214 0.00000 50 2PZ 0.06029 0.00000 0.00000 0.00000 0.06986 51 3S 0.00000 -0.35958 -0.29244 0.83015 0.00000 52 3PX 0.00000 -0.12378 -0.20718 0.07028 0.00000 53 3PY 0.00000 -0.20075 0.19418 0.42793 0.00000 54 3PZ -0.07620 0.00000 0.00000 0.00000 -0.20693 55 4XX 0.00000 0.13364 -0.16861 -0.43802 0.00000 56 4YY 0.00000 0.27351 -0.18046 0.26979 0.00000 57 4ZZ 0.00000 -0.25585 0.40500 0.04626 0.00000 58 4XY 0.00000 -0.24889 0.30679 0.28750 0.00000 59 4XZ -0.55426 0.00000 0.00000 0.00000 -0.08533 60 4YZ 0.58731 0.00000 0.00000 0.00000 -0.49963 61 5 H 1S 0.00000 0.10898 -0.18334 -0.44800 0.00000 62 2S 0.00000 -0.04804 0.20088 0.12748 0.00000 63 6 H 1S 0.00000 0.54438 0.15989 0.12070 0.00000 64 2S 0.00000 0.05994 -0.16007 -0.04936 0.00000 65 7 H 1S 0.00000 0.59741 0.38729 0.05948 0.00000 66 2S 0.00000 0.01032 0.18436 -0.15543 0.00000 67 8 H 1S 0.00000 -0.08046 -0.41220 -0.20930 0.00000 68 2S 0.00000 0.15072 -0.00704 -0.36078 0.00000 56 57 58 59 60 (A')--V (A')--V (A")--V (A')--V (A")--V EIGENVALUES -- 2.51157 2.66843 2.75682 2.77246 2.95317 1 1 C 1S -0.04349 0.02599 0.00000 0.01612 0.00000 2 2S -0.34326 0.02342 0.00000 0.06997 0.00000 3 2PX 0.13227 0.04392 0.00000 -0.01364 0.00000 4 2PY 0.08913 0.04729 0.00000 0.00622 0.00000 5 2PZ 0.00000 0.00000 -0.13964 0.00000 -0.00383 6 3S 1.25453 0.02199 0.00000 -0.64527 0.00000 7 3PX -0.20886 0.14892 0.00000 -0.20481 0.00000 8 3PY -0.29057 0.51479 0.00000 0.42936 0.00000 9 3PZ 0.00000 0.00000 -0.20168 0.00000 0.00766 10 4XX 0.16539 -0.73098 0.00000 -0.01790 0.00000 11 4YY 0.49105 0.60786 0.00000 -0.12994 0.00000 12 4ZZ -0.70399 0.22149 0.00000 0.19344 0.00000 13 4XY -0.28725 -0.00250 0.00000 0.29468 0.00000 14 4XZ 0.00000 0.00000 0.73237 0.00000 0.02698 15 4YZ 0.00000 0.00000 0.29491 0.00000 -0.05858 16 2 C 1S 0.00908 0.04316 0.00000 -0.06495 0.00000 17 2S 0.20832 0.20682 0.00000 -0.48487 0.00000 18 2PX 0.05298 0.37590 0.00000 -0.15293 0.00000 19 2PY -0.10634 0.46372 0.00000 -0.00887 0.00000 20 2PZ 0.00000 0.00000 0.09734 0.00000 -0.04141 21 3S -0.69329 -0.92194 0.00000 2.42040 0.00000 22 3PX -0.13403 -0.18957 0.00000 0.11002 0.00000 23 3PY -0.31165 0.22791 0.00000 -1.31922 0.00000 24 3PZ 0.00000 0.00000 0.13841 0.00000 0.00471 25 4XX -0.09849 -0.06412 0.00000 -0.05581 0.00000 26 4YY -0.15282 -0.05142 0.00000 0.53225 0.00000 27 4ZZ 0.26043 0.28093 0.00000 -0.60746 0.00000 28 4XY 0.23622 0.06546 0.00000 -0.13237 0.00000 29 4XZ 0.00000 0.00000 0.72213 0.00000 -0.06623 30 4YZ 0.00000 0.00000 0.58922 0.00000 0.25116 31 3 C 1S 0.05421 -0.01556 0.00000 0.10860 0.00000 32 2S 0.21762 -0.20407 0.00000 0.10902 0.00000 33 2PX 0.14261 0.08860 0.00000 -0.01031 0.00000 34 2PY 0.16495 0.06166 0.00000 -0.31053 0.00000 35 2PZ 0.00000 0.00000 0.08026 0.00000 -0.26998 36 3S -0.47183 1.01618 0.00000 -2.20784 0.00000 37 3PX -0.37413 0.45208 0.00000 0.47761 0.00000 38 3PY -0.23416 0.68776 0.00000 -1.11434 0.00000 39 3PZ 0.00000 0.00000 0.09341 0.00000 -0.23201 40 4XX -0.32974 -0.20753 0.00000 -0.56997 0.00000 41 4YY -0.16684 0.54142 0.00000 0.12907 0.00000 42 4ZZ 0.62975 -0.32415 0.00000 0.71821 0.00000 43 4XY -0.19651 -0.54763 0.00000 -0.20947 0.00000 44 4XZ 0.00000 0.00000 -0.20912 0.00000 0.82685 45 4YZ 0.00000 0.00000 0.32904 0.00000 0.58684 46 4 O 1S 0.00344 0.00555 0.00000 0.00275 0.00000 47 2S 0.38270 0.27072 0.00000 0.26732 0.00000 48 2PX 0.30538 0.27145 0.00000 0.35338 0.00000 49 2PY 0.15807 0.17562 0.00000 0.15055 0.00000 50 2PZ 0.00000 0.00000 0.01623 0.00000 0.03581 51 3S -0.53129 -0.10800 0.00000 0.19476 0.00000 52 3PX -0.20621 -0.13830 0.00000 -0.28903 0.00000 53 3PY -0.12372 -0.19781 0.00000 0.29250 0.00000 54 3PZ 0.00000 0.00000 -0.08612 0.00000 0.45214 55 4XX 0.15913 0.01816 0.00000 -0.41589 0.00000 56 4YY 0.17311 -0.11334 0.00000 0.48748 0.00000 57 4ZZ -0.11115 0.32006 0.00000 0.16033 0.00000 58 4XY -0.17248 0.05874 0.00000 0.12956 0.00000 59 4XZ 0.00000 0.00000 -0.04092 0.00000 0.91551 60 4YZ 0.00000 0.00000 -0.21846 0.00000 0.43678 61 5 H 1S -0.48590 0.30286 0.00000 0.28146 0.00000 62 2S -0.03991 -0.08002 0.00000 0.22450 0.00000 63 6 H 1S -0.37290 -0.46280 0.00000 0.04846 0.00000 64 2S 0.08347 -0.11235 0.00000 -0.03519 0.00000 65 7 H 1S 0.30003 0.11212 0.00000 -0.24940 0.00000 66 2S 0.03820 -0.02555 0.00000 0.16408 0.00000 67 8 H 1S 0.20328 -0.41646 0.00000 0.13056 0.00000 68 2S 0.09156 0.07345 0.00000 -0.23984 0.00000 61 62 63 64 65 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 2.98639 3.25127 3.32725 3.40634 4.28711 1 1 C 1S 0.06429 -0.00553 0.02449 0.00025 -0.01807 2 2S -0.24416 0.01464 -0.12145 0.18698 0.22875 3 2PX 0.57593 -0.08587 0.36841 -0.35108 0.06418 4 2PY 0.30034 0.07316 0.16054 -0.14900 -0.01339 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -2.17425 0.08738 -1.23138 0.48133 0.17783 7 3PX 1.02786 0.23147 0.52261 -0.29663 0.01236 8 3PY 0.43686 -0.49565 0.46339 0.03682 0.35815 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.43371 0.52266 -0.34364 0.43061 -0.20509 11 4YY -0.07867 -0.49319 0.09784 -0.23288 -0.10655 12 4ZZ 0.57129 -0.04608 0.18588 -0.05195 -0.05560 13 4XY -0.78218 -0.44020 -0.28819 0.13779 -0.05150 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.07868 0.05687 -0.02777 0.00845 0.08253 17 2S 0.23162 -0.09445 0.01741 -0.13863 -0.58845 18 2PX 0.58408 0.01760 0.23317 -0.22746 0.07160 19 2PY 0.10414 0.18950 0.25774 -0.23552 0.03786 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.50998 -1.20425 1.45418 -0.37510 0.38574 22 3PX 1.15382 0.00479 0.71209 -0.37645 -0.42650 23 3PY 0.17740 0.97317 0.10039 -0.43489 -0.27119 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.75213 0.66625 0.41954 -0.27342 0.38529 26 4YY -0.01326 -0.78408 -0.29556 0.25503 0.27543 27 4ZZ -0.68663 0.26865 -0.17462 0.07922 0.35586 28 4XY 0.29151 -0.62209 0.48352 -0.64685 0.07586 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.04678 -0.02639 -0.07138 -0.00518 0.13206 32 2S 0.06890 0.34833 -0.90454 -1.11570 -1.15453 33 2PX -0.09113 -0.11524 0.92238 0.80894 -0.08995 34 2PY -0.02368 0.22458 0.46557 0.47247 -0.02581 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.74651 1.64785 -1.20169 -1.41442 -2.83891 37 3PX -0.31247 -0.26417 0.73363 0.52615 1.77381 38 3PY -0.17715 0.58427 -0.01130 0.29550 0.32346 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.35673 -0.51826 -0.78023 -0.03075 0.65790 41 4YY -0.40185 0.73836 0.39418 -0.17834 0.61960 42 4ZZ 0.26395 -0.26515 0.16206 0.40296 0.66758 43 4XY -0.32134 -0.06119 0.18907 -0.96531 0.10153 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S -0.00268 0.01611 -0.02253 -0.01820 -0.51265 47 2S 0.08235 0.39427 -0.67689 -0.30280 -0.38058 48 2PX 0.06944 0.11361 0.13833 0.37399 -0.28324 49 2PY -0.01041 0.12293 0.10224 0.15976 -0.16214 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.10457 -0.99164 2.37815 1.90821 6.22110 52 3PX -0.02075 -0.44275 1.09401 1.12993 1.11243 53 3PY -0.14031 -0.26115 0.96138 0.35075 0.75074 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.24041 -0.28296 0.39482 1.08155 -1.61962 56 4YY -0.25903 0.20661 0.29180 -0.40694 -1.66335 57 4ZZ 0.00979 0.21786 -0.49356 -0.35084 -1.74186 58 4XY -0.33154 -0.00330 1.03356 0.49815 0.16201 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.09430 -0.34952 0.03821 -0.00269 0.08240 62 2S -0.00720 -0.11845 0.03109 0.04592 -0.02139 63 6 H 1S 0.20869 0.33414 -0.02048 0.09196 -0.02781 64 2S -0.05203 0.04525 -0.10784 -0.07377 -0.20804 65 7 H 1S -0.20814 -0.34965 0.06911 -0.17784 -0.06162 66 2S 0.21716 0.05796 0.08419 0.11398 -0.09655 67 8 H 1S -0.09184 0.01400 0.24114 -0.20863 -0.05850 68 2S 0.26977 0.02583 -0.24827 0.17562 -0.15202 66 67 68 (A')--V (A')--V (A')--V EIGENVALUES -- 4.49570 4.57715 4.80222 1 1 C 1S -0.27177 0.35471 0.15342 2 2S 2.00453 -2.06040 -0.90960 3 2PX -0.08435 -0.17514 -0.27929 4 2PY -0.07031 -0.13393 -0.10714 5 2PZ 0.00000 0.00000 0.00000 6 3S 0.55008 -1.66393 -1.24043 7 3PX 0.12251 0.05195 0.16884 8 3PY 0.39443 0.40788 0.01963 9 3PZ 0.00000 0.00000 0.00000 10 4XX -1.09795 1.48312 0.90436 11 4YY -1.13348 1.35358 0.65130 12 4ZZ -1.05275 1.34785 0.52263 13 4XY 0.00635 0.11138 0.13322 14 4XZ 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 C 1S -0.29397 -0.09092 -0.35849 17 2S 1.89081 0.34472 2.18960 18 2PX 0.08356 -0.24080 -0.23316 19 2PY 0.00344 -0.21599 0.06914 20 2PZ 0.00000 0.00000 0.00000 21 3S 1.13330 0.96431 2.08580 22 3PX -0.03041 -0.04012 0.26626 23 3PY -0.26311 -0.07012 -0.09530 24 3PZ 0.00000 0.00000 0.00000 25 4XX -1.10513 -0.54757 -1.59170 26 4YY -1.01580 -0.15042 -1.72620 27 4ZZ -1.13952 -0.30155 -1.31916 28 4XY 0.01339 -0.10423 -0.17297 29 4XZ 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 31 3 C 1S -0.21215 -0.30316 0.27602 32 2S 1.25389 1.64996 -1.61049 33 2PX 0.13328 0.16074 -0.17366 34 2PY 0.13034 0.07743 0.06509 35 2PZ 0.00000 0.00000 0.00000 36 3S -0.76749 -0.49867 -0.91077 37 3PX 0.66277 1.17200 -0.49489 38 3PY 0.03692 0.19885 -0.35504 39 3PZ 0.00000 0.00000 0.00000 40 4XX -0.94189 -1.26725 1.17544 41 4YY -0.71928 -1.16050 1.41894 42 4ZZ -0.71992 -1.02623 0.93500 43 4XY -0.12036 -0.14185 0.16417 44 4XZ 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 46 4 O 1S -0.14167 -0.18704 0.03380 47 2S -0.07368 -0.17098 0.04842 48 2PX 0.07498 0.09332 -0.14706 49 2PY 0.04208 0.04368 -0.06852 50 2PZ 0.00000 0.00000 0.00000 51 3S 2.01580 2.84529 -0.79132 52 3PX 0.53921 0.75164 -0.38386 53 3PY 0.32006 0.46824 -0.16621 54 3PZ 0.00000 0.00000 0.00000 55 4XX -0.28810 -0.37249 -0.12840 56 4YY -0.45930 -0.58290 0.08011 57 4ZZ -0.49940 -0.67486 0.19393 58 4XY 0.14199 0.18761 -0.10735 59 4XZ 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 61 5 H 1S 0.17170 -0.04440 -0.07565 62 2S -0.17720 0.41704 0.17565 63 6 H 1S 0.10072 -0.14592 -0.04078 64 2S -0.39952 0.16086 0.21850 65 7 H 1S 0.11814 0.01305 0.11749 66 2S -0.21698 -0.15102 -0.29167 67 8 H 1S 0.08933 0.07561 -0.06466 68 2S -0.22364 -0.46867 0.31558 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06171 2 2S -0.09724 0.29391 3 2PX 0.00335 -0.00892 0.41863 4 2PY 0.00138 -0.00194 0.00963 0.40866 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25997 6 3S -0.15713 0.25650 0.02537 0.00754 0.00000 7 3PX -0.00598 0.01255 0.16895 -0.01483 0.00000 8 3PY -0.00224 0.00697 -0.02466 0.21149 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21056 10 4XX -0.00945 0.01141 0.00389 -0.02101 0.00000 11 4YY -0.01079 0.01322 0.01049 0.02756 0.00000 12 4ZZ 0.00163 -0.01328 -0.00181 -0.00051 0.00000 13 4XY 0.00051 -0.00002 -0.02597 0.00969 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01644 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00879 16 2 C 1S 0.01991 -0.04032 0.07459 0.03664 0.00000 17 2S -0.03976 0.07229 -0.14479 -0.07202 0.00000 18 2PX -0.07672 0.14999 -0.24537 -0.12731 0.00000 19 2PY -0.03588 0.06911 -0.13442 -0.03748 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.27424 21 3S -0.00039 0.01519 -0.08398 -0.02577 0.00000 22 3PX -0.01396 0.03403 -0.08182 -0.01547 0.00000 23 3PY -0.00554 0.01279 -0.01800 -0.05209 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.21464 25 4XX -0.00430 0.00710 -0.00462 -0.01357 0.00000 26 4YY 0.00241 -0.00594 0.00352 0.01324 0.00000 27 4ZZ 0.00126 -0.00258 0.00472 0.00204 0.00000 28 4XY -0.00461 0.00931 -0.01396 0.00299 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01733 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00447 31 3 C 1S -0.00470 0.00816 -0.00723 -0.01294 0.00000 32 2S 0.01048 -0.02033 0.01649 0.03049 0.00000 33 2PX 0.00716 -0.01905 0.00007 0.02048 0.00000 34 2PY 0.01217 -0.02598 0.03907 0.03063 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02767 36 3S 0.01415 -0.02916 0.03425 0.04056 0.00000 37 3PX 0.00187 -0.00274 -0.00702 0.00885 0.00000 38 3PY 0.00092 -0.00219 0.01879 0.00459 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00911 40 4XX -0.00077 0.00160 -0.00421 -0.00254 0.00000 41 4YY 0.00098 -0.00176 0.00200 -0.00025 0.00000 42 4ZZ 0.00006 -0.00035 0.00028 0.00073 0.00000 43 4XY -0.00175 0.00418 -0.00500 -0.00621 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00804 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01335 46 4 O 1S 0.00130 -0.00305 0.00327 0.00345 0.00000 47 2S -0.00302 0.00653 -0.00745 -0.00896 0.00000 48 2PX -0.00350 0.01256 0.00071 -0.01364 0.00000 49 2PY -0.00897 0.01889 -0.03622 -0.01572 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07981 51 3S -0.00484 0.01147 -0.01575 -0.01028 0.00000 52 3PX -0.00249 0.00850 0.00309 -0.00894 0.00000 53 3PY -0.00727 0.01541 -0.03457 -0.01356 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07570 55 4XX -0.00022 0.00034 0.00068 -0.00050 0.00000 56 4YY 0.00011 -0.00039 0.00005 0.00012 0.00000 57 4ZZ 0.00008 -0.00054 -0.00001 -0.00012 0.00000 58 4XY -0.00023 0.00077 -0.00070 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00379 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00157 61 5 H 1S -0.05837 0.10989 0.21583 -0.13916 0.00000 62 2S -0.01232 0.03080 0.15398 -0.09818 0.00000 63 6 H 1S -0.05910 0.11340 0.02960 0.25574 0.00000 64 2S -0.01366 0.03441 0.02534 0.17460 0.00000 65 7 H 1S 0.01243 -0.02704 0.03742 0.00381 0.00000 66 2S 0.01249 -0.02626 0.05314 0.00507 0.00000 67 8 H 1S 0.00404 -0.00992 -0.00322 0.01174 0.00000 68 2S -0.00018 -0.00236 -0.00047 -0.00158 0.00000 6 7 8 9 10 6 3S 0.25133 7 3PX 0.01325 0.07614 8 3PY -0.00158 -0.01615 0.12077 9 3PZ 0.00000 0.00000 0.00000 0.17097 10 4XX 0.01097 0.00321 -0.01234 0.00000 0.00189 11 4YY 0.01252 0.00361 0.01514 0.00000 -0.00104 12 4ZZ -0.01176 -0.00140 -0.00039 0.00000 -0.00051 13 4XY -0.00318 -0.01072 0.00823 0.00000 -0.00104 14 4XZ 0.00000 0.00000 0.00000 -0.01326 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00707 0.00000 16 2 C 1S 0.00062 0.01098 0.00602 0.00000 -0.00435 17 2S 0.01409 -0.02777 -0.01812 0.00000 0.00698 18 2PX 0.11805 -0.10054 -0.02710 0.00000 0.00375 19 2PY 0.09525 -0.05824 -0.05830 0.00000 0.01185 20 2PZ 0.00000 0.00000 0.00000 0.22064 0.00000 21 3S -0.06875 0.01017 0.01703 0.00000 0.00128 22 3PX 0.00832 -0.02985 0.01823 0.00000 -0.00307 23 3PY 0.03583 -0.01049 -0.05285 0.00000 0.00778 24 3PZ 0.00000 0.00000 0.00000 0.17346 0.00000 25 4XX 0.00620 -0.00001 -0.00915 0.00000 0.00157 26 4YY -0.00738 0.00139 0.00896 0.00000 -0.00118 27 4ZZ -0.00061 0.00082 0.00048 0.00000 -0.00025 28 4XY 0.00649 -0.00589 0.00527 0.00000 -0.00053 29 4XZ 0.00000 0.00000 0.00000 0.01409 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00387 0.00000 31 3 C 1S 0.00795 -0.00022 -0.01649 0.00000 0.00238 32 2S -0.02134 0.00200 0.03354 0.00000 -0.00499 33 2PX 0.00258 -0.01443 -0.00604 0.00000 -0.00112 34 2PY -0.06587 0.02895 0.04989 0.00000 -0.00726 35 2PZ 0.00000 0.00000 0.00000 0.01289 0.00000 36 3S -0.01666 0.00368 0.02470 0.00000 -0.00451 37 3PX 0.01533 -0.01283 -0.00436 0.00000 0.00024 38 3PY -0.00357 0.00660 0.00882 0.00000 -0.00141 39 3PZ 0.00000 0.00000 0.00000 0.00171 0.00000 40 4XX 0.01032 -0.00611 -0.00468 0.00000 0.00051 41 4YY -0.01045 0.00501 0.00366 0.00000 -0.00042 42 4ZZ -0.00052 0.00030 -0.00023 0.00000 0.00001 43 4XY -0.00400 0.00181 0.00167 0.00000 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00745 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01125 0.00000 46 4 O 1S -0.00257 0.00239 -0.00078 0.00000 -0.00010 47 2S 0.00307 -0.00418 0.00223 0.00000 0.00035 48 2PX -0.03546 0.02869 0.01670 0.00000 -0.00047 49 2PY 0.10646 -0.05921 -0.03077 0.00000 0.00350 50 2PZ 0.00000 0.00000 0.00000 -0.07893 0.00000 51 3S 0.01679 -0.01347 -0.00502 0.00000 0.00100 52 3PX -0.02871 0.02244 0.01266 0.00000 -0.00056 53 3PY 0.08577 -0.04979 -0.02891 0.00000 0.00322 54 3PZ 0.00000 0.00000 0.00000 -0.07148 0.00000 55 4XX -0.00249 0.00206 0.00081 0.00000 0.00001 56 4YY 0.00168 -0.00113 -0.00014 0.00000 -0.00002 57 4ZZ -0.00109 0.00024 0.00002 0.00000 -0.00003 58 4XY 0.00256 -0.00124 0.00039 0.00000 -0.00002 59 4XZ 0.00000 0.00000 0.00000 -0.00414 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00185 0.00000 61 5 H 1S 0.11473 0.09930 -0.08873 0.00000 0.01469 62 2S 0.04356 0.06711 -0.06731 0.00000 0.00915 63 6 H 1S 0.10517 0.00676 0.13679 0.00000 -0.00901 64 2S 0.03222 0.00481 0.09338 0.00000 -0.00807 65 7 H 1S -0.02301 0.02728 -0.02597 0.00000 0.00620 66 2S -0.01114 0.02348 -0.02100 0.00000 0.00380 67 8 H 1S 0.03180 -0.02287 -0.01552 0.00000 0.00099 68 2S 0.04503 -0.02216 -0.02870 0.00000 0.00311 11 12 13 14 15 11 4YY 0.00299 12 4ZZ -0.00068 0.00062 13 4XY 0.00025 0.00012 0.00213 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00056 0.00030 16 2 C 1S 0.00243 0.00130 -0.00449 0.00000 0.00000 17 2S -0.00605 -0.00260 0.00873 0.00000 0.00000 18 2PX -0.00246 -0.00520 0.01525 0.00000 0.00000 19 2PY -0.01102 -0.00241 -0.00190 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01751 -0.00943 21 3S -0.00326 -0.00015 0.00775 0.00000 0.00000 22 3PX 0.00206 -0.00093 0.00774 0.00000 0.00000 23 3PY -0.00777 -0.00048 -0.00497 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.01362 -0.00730 25 4XX -0.00128 -0.00028 -0.00056 0.00000 0.00000 26 4YY 0.00106 0.00023 0.00061 0.00000 0.00000 27 4ZZ 0.00019 0.00010 -0.00029 0.00000 0.00000 28 4XY 0.00077 -0.00031 0.00131 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00109 -0.00058 30 4YZ 0.00000 0.00000 0.00000 -0.00025 -0.00012 31 3 C 1S -0.00194 -0.00075 -0.00128 0.00000 0.00000 32 2S 0.00444 0.00117 0.00301 0.00000 0.00000 33 2PX 0.00196 -0.00055 0.00179 0.00000 0.00000 34 2PY 0.00759 0.00060 0.00624 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00286 -0.00193 36 3S 0.00458 0.00093 0.00132 0.00000 0.00000 37 3PX 0.00006 -0.00013 0.00006 0.00000 0.00000 38 3PY 0.00212 -0.00002 0.00064 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00124 -0.00090 40 4XX -0.00049 -0.00004 -0.00035 0.00000 0.00000 41 4YY 0.00034 0.00004 0.00056 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 -0.00003 0.00000 0.00000 43 4XY -0.00014 -0.00002 0.00045 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00040 -0.00017 45 4YZ 0.00000 0.00000 0.00000 -0.00079 -0.00041 46 4 O 1S 0.00024 0.00005 0.00009 0.00000 0.00000 47 2S -0.00073 -0.00003 -0.00021 0.00000 0.00000 48 2PX -0.00130 0.00102 -0.00107 0.00000 0.00000 49 2PY -0.00271 -0.00018 -0.00168 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00339 0.00120 51 3S -0.00050 -0.00075 0.00046 0.00000 0.00000 52 3PX -0.00038 0.00051 -0.00027 0.00000 0.00000 53 3PY -0.00258 -0.00035 -0.00132 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00360 0.00149 55 4XX -0.00013 0.00008 -0.00018 0.00000 0.00000 56 4YY 0.00002 0.00002 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00005 0.00000 0.00000 58 4XY 0.00001 0.00004 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00012 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00001 61 5 H 1S 0.00041 -0.00592 -0.01793 0.00000 0.00000 62 2S -0.00240 -0.00210 -0.01322 0.00000 0.00000 63 6 H 1S 0.02380 -0.00562 0.00500 0.00000 0.00000 64 2S 0.01466 -0.00197 0.00353 0.00000 0.00000 65 7 H 1S -0.00613 0.00084 -0.00659 0.00000 0.00000 66 2S -0.00345 0.00074 -0.00640 0.00000 0.00000 67 8 H 1S -0.00052 -0.00008 -0.00122 0.00000 0.00000 68 2S -0.00217 -0.00041 -0.00298 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.06166 17 2S -0.09617 0.29289 18 2PX 0.00005 0.00176 0.41827 19 2PY -0.00208 0.00310 0.00819 0.39436 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.29451 21 3S -0.16784 0.26901 -0.06866 -0.08454 0.00000 22 3PX 0.00327 -0.01092 0.15818 -0.07100 0.00000 23 3PY 0.00304 -0.00139 -0.03587 0.18246 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22780 25 4XX -0.00981 0.01249 -0.00422 0.02164 0.00000 26 4YY -0.00741 0.00705 -0.00924 -0.02191 0.00000 27 4ZZ 0.00098 -0.01155 0.00135 0.00006 0.00000 28 4XY 0.00132 -0.00164 0.02453 -0.00771 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01810 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00383 31 3 C 1S 0.01328 -0.02678 0.00640 0.07066 0.00000 32 2S -0.02848 0.05528 -0.01456 -0.15380 0.00000 33 2PX -0.00080 0.00316 0.00522 -0.01772 0.00000 34 2PY -0.06879 0.13198 -0.03180 -0.30111 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.06258 36 3S 0.00055 0.01616 -0.02570 -0.11397 0.00000 37 3PX 0.00367 -0.00601 -0.00032 0.02439 0.00000 38 3PY -0.00512 0.01624 -0.00197 -0.07073 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02953 40 4XX 0.00521 -0.01068 0.00569 0.01929 0.00000 41 4YY -0.01100 0.01853 -0.00554 -0.02406 0.00000 42 4ZZ 0.00090 -0.00225 -0.00020 0.00266 0.00000 43 4XY -0.00282 0.00515 0.00998 -0.00935 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00519 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01256 46 4 O 1S -0.00243 0.00534 -0.00660 -0.00769 0.00000 47 2S 0.00523 -0.01129 0.01467 0.01689 0.00000 48 2PX -0.00354 0.00488 -0.00104 -0.00341 0.00000 49 2PY 0.03026 -0.05538 0.03901 0.10047 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03408 51 3S 0.00456 -0.01185 0.02878 0.02795 0.00000 52 3PX -0.00704 0.01190 -0.00047 -0.01916 0.00000 53 3PY 0.02748 -0.05141 0.03667 0.10159 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04418 55 4XX 0.00077 -0.00118 -0.00128 0.00278 0.00000 56 4YY 0.00026 -0.00001 -0.00014 -0.00162 0.00000 57 4ZZ -0.00050 0.00091 -0.00022 -0.00124 0.00000 58 4XY 0.00050 -0.00090 0.00109 -0.00053 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 61 5 H 1S 0.01108 -0.02364 -0.03952 -0.00652 0.00000 62 2S 0.01346 -0.02804 -0.06167 0.00350 0.00000 63 6 H 1S 0.01183 -0.02565 -0.02573 -0.02677 0.00000 64 2S 0.01291 -0.02571 -0.03840 -0.04131 0.00000 65 7 H 1S -0.05945 0.11300 -0.21676 0.13434 0.00000 66 2S -0.01118 0.02787 -0.14287 0.09233 0.00000 67 8 H 1S 0.01758 -0.03290 -0.00307 0.06385 0.00000 68 2S 0.02401 -0.04548 -0.01048 0.11128 0.00000 21 22 23 24 25 21 3S 0.35474 22 3PX 0.00832 0.08689 23 3PY -0.05353 -0.05790 0.09969 24 3PZ 0.00000 0.00000 0.00000 0.17758 25 4XX 0.00791 -0.00670 0.01153 0.00000 0.00214 26 4YY 0.01083 0.00008 -0.01006 0.00000 -0.00116 27 4ZZ -0.01020 0.00114 -0.00008 0.00000 -0.00048 28 4XY -0.00241 0.01206 -0.00752 0.00000 -0.00100 29 4XZ 0.00000 0.00000 0.00000 0.01426 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00346 0.00000 31 3 C 1S -0.00410 0.00530 0.01932 0.00000 0.00312 32 2S 0.02505 -0.00521 -0.04872 0.00000 -0.00790 33 2PX -0.05972 -0.02370 0.00840 0.00000 -0.00332 34 2PY 0.19293 0.04582 -0.15142 0.00000 -0.01095 35 2PZ 0.00000 0.00000 0.00000 0.03165 0.00000 36 3S -0.02079 -0.01608 -0.03004 0.00000 -0.00740 37 3PX -0.05349 -0.02242 0.02336 0.00000 -0.00005 38 3PY 0.01674 0.00829 -0.03277 0.00000 -0.00312 39 3PZ 0.00000 0.00000 0.00000 0.01277 0.00000 40 4XX -0.02926 -0.00650 0.01198 0.00000 0.00041 41 4YY 0.03194 0.00454 -0.01225 0.00000 -0.00042 42 4ZZ 0.00012 0.00078 0.00014 0.00000 0.00008 43 4XY 0.01930 0.01057 -0.00824 0.00000 -0.00011 44 4XZ 0.00000 0.00000 0.00000 0.00577 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01062 0.00000 46 4 O 1S 0.00238 -0.00318 0.00348 0.00000 -0.00040 47 2S -0.00032 0.00865 -0.00871 0.00000 0.00091 48 2PX 0.10232 0.03024 -0.00179 0.00000 0.00146 49 2PY -0.24567 -0.05617 0.07492 0.00000 0.00178 50 2PZ 0.00000 0.00000 0.00000 -0.05269 0.00000 51 3S -0.02451 0.00558 -0.00607 0.00000 0.00098 52 3PX 0.08703 0.02621 -0.01243 0.00000 0.00051 53 3PY -0.20432 -0.04599 0.06873 0.00000 0.00207 54 3PZ 0.00000 0.00000 0.00000 -0.05310 0.00000 55 4XX 0.00538 0.00106 0.00130 0.00000 0.00020 56 4YY -0.00400 -0.00091 -0.00052 0.00000 -0.00010 57 4ZZ 0.00207 0.00045 -0.00091 0.00000 -0.00003 58 4XY -0.00503 -0.00070 0.00061 0.00000 -0.00009 59 4XZ 0.00000 0.00000 0.00000 -0.00214 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00076 0.00000 61 5 H 1S -0.03582 -0.03523 0.02721 0.00000 0.00660 62 2S -0.03459 -0.03941 0.02813 0.00000 0.00469 63 6 H 1S -0.01211 0.00676 -0.04019 0.00000 -0.00735 64 2S -0.00557 0.00227 -0.03542 0.00000 -0.00666 65 7 H 1S 0.10901 -0.11470 0.08555 0.00000 0.01531 66 2S 0.02049 -0.07780 0.06071 0.00000 0.00855 67 8 H 1S -0.12932 -0.04845 0.05642 0.00000 0.00017 68 2S -0.14186 -0.05452 0.07358 0.00000 0.00325 26 27 28 29 30 26 4YY 0.00212 27 4ZZ -0.00034 0.00047 28 4XY 0.00013 0.00014 0.00207 29 4XZ 0.00000 0.00000 0.00000 0.00116 30 4YZ 0.00000 0.00000 0.00000 0.00033 0.00023 31 3 C 1S -0.00955 0.00120 -0.00133 0.00000 0.00000 32 2S 0.01744 -0.00296 0.00291 0.00000 0.00000 33 2PX 0.00226 -0.00026 -0.00777 0.00000 0.00000 34 2PY 0.01888 -0.00539 0.00490 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00068 -0.00518 36 3S 0.01238 -0.00130 -0.00095 0.00000 0.00000 37 3PX 0.00105 -0.00005 -0.00258 0.00000 0.00000 38 3PY 0.00442 -0.00081 0.00187 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00009 -0.00322 40 4XX -0.00070 0.00032 -0.00007 0.00000 0.00000 41 4YY 0.00157 -0.00067 -0.00015 0.00000 0.00000 42 4ZZ -0.00055 0.00012 -0.00015 0.00000 0.00000 43 4XY 0.00010 -0.00009 0.00136 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00065 0.00070 45 4YZ 0.00000 0.00000 0.00000 0.00094 0.00049 46 4 O 1S -0.00017 -0.00024 -0.00083 0.00000 0.00000 47 2S 0.00015 0.00046 0.00151 0.00000 0.00000 48 2PX 0.00137 0.00029 0.00545 0.00000 0.00000 49 2PY -0.00124 0.00072 0.00544 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00707 -0.00986 51 3S -0.00152 0.00051 -0.00029 0.00000 0.00000 52 3PX 0.00105 -0.00005 0.00344 0.00000 0.00000 53 3PY -0.00297 0.00099 0.00275 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00629 -0.00735 55 4XX -0.00007 0.00008 0.00013 0.00000 0.00000 56 4YY 0.00019 -0.00004 0.00022 0.00000 0.00000 57 4ZZ 0.00000 -0.00002 -0.00009 0.00000 0.00000 58 4XY 0.00032 -0.00002 0.00054 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00038 -0.00070 60 4YZ 0.00000 0.00000 0.00000 -0.00018 -0.00037 61 5 H 1S -0.00615 0.00074 -0.00616 0.00000 0.00000 62 2S -0.00411 0.00087 -0.00690 0.00000 0.00000 63 6 H 1S 0.00719 0.00059 0.00570 0.00000 0.00000 64 2S 0.00639 0.00069 0.00262 0.00000 0.00000 65 7 H 1S -0.00068 -0.00509 -0.01711 0.00000 0.00000 66 2S -0.00205 -0.00157 -0.01165 0.00000 0.00000 67 8 H 1S 0.00036 0.00073 -0.00573 0.00000 0.00000 68 2S -0.00442 0.00128 -0.00626 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.06136 32 2S -0.10690 0.33217 33 2PX -0.00450 -0.00198 0.42044 34 2PY 0.00098 0.00516 0.00275 0.41102 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.21678 36 3S -0.11767 0.21217 0.12404 0.00834 0.00000 37 3PX -0.03897 0.06250 0.10795 -0.06013 0.00000 38 3PY -0.01011 0.01559 -0.01696 0.09005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12852 40 4XX -0.00968 0.01329 0.00113 -0.02604 0.00000 41 4YY -0.00543 0.00533 0.00969 0.02413 0.00000 42 4ZZ 0.00290 -0.01650 0.00533 0.00513 0.00000 43 4XY -0.00021 0.00347 -0.03473 0.00325 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02023 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00830 46 4 O 1S 0.01334 -0.01712 0.04662 0.02434 0.00000 47 2S -0.02621 0.03198 -0.10454 -0.05081 0.00000 48 2PX -0.08778 0.19985 -0.28210 -0.18291 0.00000 49 2PY -0.04771 0.09789 -0.18651 -0.03473 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.31239 51 3S -0.00217 -0.03952 0.00981 -0.01412 0.00000 52 3PX -0.04517 0.09847 -0.16232 -0.08285 0.00000 53 3PY -0.02673 0.04870 -0.08286 -0.04944 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.22042 55 4XX -0.00586 0.01283 -0.01523 -0.01707 0.00000 56 4YY 0.00063 -0.00092 -0.00732 0.00792 0.00000 57 4ZZ 0.00229 -0.00329 0.00429 0.00282 0.00000 58 4XY -0.00547 0.01155 -0.01917 -0.00147 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.02357 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01287 61 5 H 1S 0.00685 -0.01661 -0.01372 -0.01903 0.00000 62 2S 0.00448 -0.01156 -0.00505 -0.02314 0.00000 63 6 H 1S -0.00837 0.01909 0.00935 0.02821 0.00000 64 2S -0.00634 0.01692 0.01939 0.03540 0.00000 65 7 H 1S 0.01051 -0.02500 0.00249 -0.04144 0.00000 66 2S 0.01336 -0.02981 0.01616 -0.04846 0.00000 67 8 H 1S -0.05977 0.11377 0.21514 -0.14164 0.00000 68 2S -0.00875 0.01899 0.16072 -0.12580 0.00000 36 37 38 39 40 36 3S 0.18057 37 3PX 0.07137 0.05405 38 3PY 0.00767 -0.01139 0.02557 39 3PZ 0.00000 0.00000 0.00000 0.07640 40 4XX 0.00883 0.01041 -0.00183 0.00000 0.00523 41 4YY 0.00535 -0.00320 0.00171 0.00000 -0.00407 42 4ZZ -0.00837 -0.00286 0.00008 0.00000 -0.00118 43 4XY -0.01046 -0.01117 0.00001 0.00000 -0.00204 44 4XZ 0.00000 0.00000 0.00000 -0.01229 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00533 0.00000 46 4 O 1S 0.02011 -0.00202 0.00129 0.00000 -0.00831 47 2S -0.05264 0.00435 -0.00170 0.00000 0.01428 48 2PX 0.05045 -0.04095 -0.04653 0.00000 -0.00740 49 2PY 0.03226 0.02165 0.05203 0.00000 0.04550 50 2PZ 0.00000 0.00000 0.00000 0.18861 0.00000 51 3S -0.06940 0.02162 0.00319 0.00000 0.01459 52 3PX 0.01869 -0.03449 -0.02624 0.00000 -0.00982 53 3PY 0.02380 0.03015 0.03047 0.00000 0.03504 54 3PZ 0.00000 0.00000 0.00000 0.13364 0.00000 55 4XX 0.00339 -0.00109 -0.00452 0.00000 -0.00022 56 4YY -0.00228 -0.00156 0.00360 0.00000 0.00086 57 4ZZ -0.00116 -0.00011 0.00004 0.00000 -0.00046 58 4XY 0.00273 -0.00137 0.00231 0.00000 0.00156 59 4XZ 0.00000 0.00000 0.00000 0.01417 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00772 0.00000 61 5 H 1S -0.01141 -0.00479 0.00340 0.00000 0.00085 62 2S -0.00482 0.00070 0.00035 0.00000 0.00213 63 6 H 1S 0.02175 0.00296 0.00698 0.00000 -0.00233 64 2S 0.02264 0.00276 0.00709 0.00000 -0.00294 65 7 H 1S -0.01786 0.00914 -0.01862 0.00000 -0.00026 66 2S -0.01348 0.01177 -0.01415 0.00000 0.00278 67 8 H 1S 0.13886 0.10772 -0.02713 0.00000 0.02143 68 2S 0.06287 0.07838 -0.02085 0.00000 0.02055 41 42 43 44 45 41 4YY 0.00458 42 4ZZ 0.00026 0.00102 43 4XY 0.00149 -0.00061 0.00526 44 4XZ 0.00000 0.00000 0.00000 0.00233 45 4YZ 0.00000 0.00000 0.00000 0.00137 0.00113 46 4 O 1S 0.00305 0.00382 -0.00956 0.00000 0.00000 47 2S -0.00720 -0.00814 0.02002 0.00000 0.00000 48 2PX 0.00891 -0.01312 0.03708 0.00000 0.00000 49 2PY -0.04553 -0.00808 -0.01903 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.03410 -0.01869 51 3S -0.00745 -0.00353 0.00925 0.00000 0.00000 52 3PX 0.00934 -0.00618 0.02356 0.00000 0.00000 53 3PY -0.03464 -0.00455 -0.01903 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.02487 -0.01428 55 4XX 0.00054 -0.00094 0.00243 0.00000 0.00000 56 4YY -0.00109 -0.00001 -0.00038 0.00000 0.00000 57 4ZZ 0.00042 0.00023 -0.00012 0.00000 0.00000 58 4XY -0.00149 -0.00081 0.00064 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00248 -0.00128 60 4YZ 0.00000 0.00000 0.00000 -0.00133 -0.00067 61 5 H 1S -0.00119 -0.00020 -0.00019 0.00000 0.00000 62 2S -0.00221 -0.00017 -0.00224 0.00000 0.00000 63 6 H 1S 0.00065 0.00030 -0.00194 0.00000 0.00000 64 2S 0.00205 0.00050 -0.00219 0.00000 0.00000 65 7 H 1S 0.00208 0.00016 -0.00703 0.00000 0.00000 66 2S -0.00237 0.00067 -0.00733 0.00000 0.00000 67 8 H 1S -0.00832 -0.00512 -0.02373 0.00000 0.00000 68 2S -0.01406 -0.00113 -0.02352 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.08175 47 2S -0.18743 0.51131 48 2PX 0.03956 -0.08192 0.65156 49 2PY 0.01983 -0.05233 -0.09428 0.78054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50605 51 3S -0.23289 0.54135 -0.27582 -0.08756 0.00000 52 3PX 0.03079 -0.06688 0.38678 -0.10507 0.00000 53 3PY 0.01480 -0.04120 -0.11771 0.55220 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.36611 55 4XX -0.00812 0.00195 0.04122 -0.01251 0.00000 56 4YY -0.00893 0.00244 -0.01117 0.02277 0.00000 57 4ZZ -0.00888 0.00086 -0.00550 -0.00709 0.00000 58 4XY 0.00036 -0.00037 0.01357 0.03144 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.03715 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.02004 61 5 H 1S -0.00082 0.00196 0.00758 0.00415 0.00000 62 2S -0.00107 0.00223 -0.00298 0.01525 0.00000 63 6 H 1S 0.00154 -0.00432 -0.00602 -0.01252 0.00000 64 2S 0.00244 -0.00616 -0.01458 -0.02394 0.00000 65 7 H 1S 0.00253 -0.00540 -0.00259 -0.01588 0.00000 66 2S -0.00272 0.00584 -0.02890 0.00451 0.00000 67 8 H 1S 0.00725 -0.02249 -0.06864 0.05558 0.00000 68 2S 0.00426 -0.01469 -0.13372 0.11206 0.00000 51 52 53 54 55 51 3S 0.63709 52 3PX -0.17923 0.23558 53 3PY -0.04718 -0.10626 0.40045 54 3PZ 0.00000 0.00000 0.00000 0.26618 55 4XX -0.00935 0.02422 -0.01153 0.00000 0.00287 56 4YY 0.00358 -0.00757 0.01575 0.00000 -0.00094 57 4ZZ 0.00323 -0.00268 -0.00458 0.00000 -0.00027 58 4XY -0.00756 0.00603 0.02007 0.00000 0.00055 59 4XZ 0.00000 0.00000 0.00000 0.02672 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.01438 0.00000 61 5 H 1S 0.00059 0.00500 0.00185 0.00000 0.00073 62 2S 0.00178 -0.00344 0.01153 0.00000 0.00021 63 6 H 1S -0.00288 -0.00234 -0.01129 0.00000 -0.00046 64 2S -0.00254 -0.00667 -0.01877 0.00000 -0.00095 65 7 H 1S -0.00669 -0.00397 -0.00884 0.00000 0.00113 66 2S 0.01336 -0.02111 0.00959 0.00000 -0.00057 67 8 H 1S 0.00776 -0.06135 0.07054 0.00000 -0.00157 68 2S 0.02891 -0.09812 0.11154 0.00000 -0.00660 56 57 58 59 60 56 4YY 0.00101 57 4ZZ -0.00007 0.00017 58 4XY 0.00083 -0.00045 0.00187 59 4XZ 0.00000 0.00000 0.00000 0.00274 60 4YZ 0.00000 0.00000 0.00000 0.00148 0.00080 61 5 H 1S -0.00015 -0.00028 0.00000 0.00000 0.00000 62 2S 0.00021 -0.00024 0.00015 0.00000 0.00000 63 6 H 1S -0.00006 -0.00016 0.00011 0.00000 0.00000 64 2S -0.00015 0.00019 -0.00072 0.00000 0.00000 65 7 H 1S -0.00089 0.00016 -0.00175 0.00000 0.00000 66 2S -0.00024 0.00014 -0.00155 0.00000 0.00000 67 8 H 1S -0.00339 -0.00048 -0.00240 0.00000 0.00000 68 2S 0.00029 -0.00026 -0.00163 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20857 62 2S 0.13147 0.09069 63 6 H 1S -0.03160 -0.04201 0.20827 64 2S -0.03652 -0.03300 0.12638 0.08262 65 7 H 1S 0.02323 0.03278 -0.01902 -0.01287 0.20668 66 2S 0.02680 0.03168 -0.01263 -0.00743 0.12049 67 8 H 1S -0.00235 0.00786 0.00014 0.00152 0.01726 68 2S 0.00951 0.01725 -0.00801 -0.00696 0.03148 66 67 68 66 2S 0.07824 67 8 H 1S 0.02582 0.21938 68 2S 0.03864 0.16348 0.14976 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06171 2 2S -0.02130 0.29391 3 2PX 0.00000 0.00000 0.41863 4 2PY 0.00000 0.00000 0.00000 0.40866 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25997 6 3S -0.02895 0.20835 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09626 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12050 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11997 10 4XX -0.00075 0.00811 0.00000 0.00000 0.00000 11 4YY -0.00085 0.00939 0.00000 0.00000 0.00000 12 4ZZ 0.00013 -0.00943 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00088 -0.00316 -0.00074 0.00000 17 2S -0.00087 0.01560 0.03857 0.00920 0.00000 18 2PX -0.00325 0.03996 0.06255 0.02314 0.00000 19 2PY -0.00073 0.00883 0.02443 -0.00139 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03408 21 3S -0.00003 0.00562 0.01944 0.00286 0.00000 22 3PX -0.00166 0.01745 0.00687 0.00248 0.00000 23 3PY -0.00032 0.00314 0.00288 -0.00904 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05373 25 4XX -0.00021 0.00215 0.00138 0.00327 0.00000 26 4YY 0.00003 -0.00087 -0.00078 -0.00010 0.00000 27 4ZZ 0.00000 -0.00026 -0.00064 -0.00013 0.00000 28 4XY -0.00018 0.00157 0.00306 0.00009 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00306 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00008 -0.00023 0.00000 33 2PX 0.00000 -0.00009 0.00000 -0.00019 0.00000 34 2PY 0.00000 -0.00019 -0.00036 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 36 3S 0.00008 -0.00160 -0.00123 -0.00223 0.00000 37 3PX 0.00002 -0.00024 0.00016 -0.00078 0.00000 38 3PY 0.00002 -0.00029 -0.00167 -0.00046 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 40 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 41 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00003 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00001 0.00001 0.00000 52 3PX 0.00000 0.00001 0.00000 0.00002 0.00000 53 3PY 0.00000 0.00002 0.00006 0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00202 0.03099 0.06845 0.02853 0.00000 62 2S -0.00115 0.01485 0.03439 0.01418 0.00000 63 6 H 1S -0.00207 0.03215 0.00127 0.09635 0.00000 64 2S -0.00128 0.01663 0.00076 0.04615 0.00000 65 7 H 1S 0.00000 -0.00024 -0.00071 0.00000 0.00000 66 2S 0.00019 -0.00304 -0.00629 0.00000 0.00000 67 8 H 1S 0.00000 -0.00001 0.00000 -0.00002 0.00000 68 2S 0.00000 -0.00009 0.00000 0.00007 0.00000 6 7 8 9 10 6 3S 0.25133 7 3PX 0.00000 0.07614 8 3PY 0.00000 0.00000 0.12077 9 3PZ 0.00000 0.00000 0.00000 0.17097 10 4XX 0.00691 0.00000 0.00000 0.00000 0.00189 11 4YY 0.00789 0.00000 0.00000 0.00000 -0.00035 12 4ZZ -0.00741 0.00000 0.00000 0.00000 -0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 -0.00131 -0.00034 0.00000 -0.00021 17 2S 0.00522 0.01424 0.00445 0.00000 0.00211 18 2PX 0.02732 0.00844 0.00434 0.00000 0.00112 19 2PY 0.01057 0.00933 -0.01012 0.00000 0.00285 20 2PZ 0.00000 0.00000 0.00000 0.05524 0.00000 21 3S -0.04065 -0.00556 -0.00446 0.00000 0.00044 22 3PX 0.00455 -0.00256 -0.00442 0.00000 -0.00109 23 3PY 0.00939 0.00254 -0.02511 0.00000 0.00195 24 3PZ 0.00000 0.00000 0.00000 0.10255 0.00000 25 4XX 0.00213 0.00000 0.00230 0.00000 0.00049 26 4YY -0.00208 -0.00060 -0.00112 0.00000 -0.00032 27 4ZZ -0.00016 -0.00033 -0.00009 0.00000 -0.00004 28 4XY 0.00042 0.00017 0.00053 0.00000 -0.00015 29 4XZ 0.00000 0.00000 0.00000 0.00208 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 31 3 C 1S 0.00005 0.00000 0.00029 0.00000 0.00000 32 2S -0.00117 -0.00017 -0.00440 0.00000 -0.00001 33 2PX 0.00009 0.00034 0.00054 0.00000 0.00000 34 2PY -0.00363 -0.00257 -0.00502 0.00000 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00045 0.00000 36 3S -0.00277 -0.00063 -0.00651 0.00000 -0.00020 37 3PX 0.00264 0.00016 0.00119 0.00000 0.00001 38 3PY -0.00094 -0.00180 -0.00222 0.00000 -0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00028 0.00000 40 4XX 0.00046 0.00032 0.00055 0.00000 0.00000 41 4YY -0.00064 -0.00052 -0.00045 0.00000 0.00000 42 4ZZ -0.00002 -0.00002 0.00002 0.00000 0.00000 43 4XY -0.00013 -0.00004 -0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 48 2PX -0.00003 -0.00007 -0.00005 0.00000 0.00000 49 2PY 0.00011 0.00019 0.00009 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 51 3S 0.00016 0.00029 0.00012 0.00000 0.00000 52 3PX -0.00049 -0.00066 -0.00053 0.00000 0.00000 53 3PY 0.00159 0.00210 0.00107 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 55 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 56 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.04386 0.04302 0.02485 0.00000 0.00536 62 2S 0.03095 0.03271 0.02121 0.00000 0.00377 63 6 H 1S 0.04031 0.00039 0.07014 0.00000 -0.00115 64 2S 0.02292 0.00032 0.05382 0.00000 -0.00289 65 7 H 1S -0.00181 -0.00562 0.00000 0.00000 0.00012 66 2S -0.00303 -0.01018 0.00000 0.00000 0.00053 67 8 H 1S 0.00074 0.00026 0.00117 0.00000 0.00000 68 2S 0.00582 0.00087 0.00733 0.00000 0.00007 11 12 13 14 15 11 4YY 0.00299 12 4ZZ -0.00023 0.00062 13 4XY 0.00000 0.00000 0.00213 14 4XZ 0.00000 0.00000 0.00000 0.00104 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 C 1S 0.00003 0.00000 -0.00018 0.00000 0.00000 17 2S -0.00089 -0.00026 0.00147 0.00000 0.00000 18 2PX -0.00054 -0.00071 0.00334 0.00000 0.00000 19 2PY -0.00009 -0.00016 0.00006 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00309 0.00080 21 3S -0.00092 -0.00004 0.00051 0.00000 0.00000 22 3PX 0.00089 -0.00038 0.00023 0.00000 0.00000 23 3PY -0.00097 -0.00009 0.00050 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00201 0.00052 25 4XX -0.00034 -0.00004 -0.00016 0.00000 0.00000 26 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00001 -0.00003 0.00000 0.00000 28 4XY 0.00000 -0.00003 -0.00002 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00028 0.00009 30 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00003 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00008 0.00000 0.00007 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00028 0.00003 0.00004 0.00000 0.00000 37 3PX 0.00001 -0.00001 0.00000 0.00000 0.00000 38 3PY 0.00026 0.00000 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00009 -0.00072 0.00487 0.00000 0.00000 62 2S -0.00091 -0.00075 0.00083 0.00000 0.00000 63 6 H 1S 0.01104 -0.00069 0.00034 0.00000 0.00000 64 2S 0.00639 -0.00070 0.00005 0.00000 0.00000 65 7 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00026 0.00005 0.00000 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00011 -0.00001 -0.00002 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.06166 17 2S -0.02107 0.29289 18 2PX 0.00000 0.00000 0.41827 19 2PY 0.00000 0.00000 0.00000 0.39436 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.29451 21 3S -0.03093 0.21851 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09012 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10396 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12979 25 4XX -0.00078 0.00887 0.00000 0.00000 0.00000 26 4YY -0.00059 0.00500 0.00000 0.00000 0.00000 27 4ZZ 0.00008 -0.00821 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00027 -0.00002 -0.00171 0.00000 32 2S -0.00029 0.00797 0.00031 0.03286 0.00000 33 2PX 0.00000 0.00007 0.00039 0.00062 0.00000 34 2PY -0.00167 0.02820 0.00112 0.08338 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00487 36 3S 0.00003 0.00490 0.00059 0.02648 0.00000 37 3PX 0.00004 -0.00031 -0.00006 -0.00100 0.00000 38 3PY -0.00058 0.00844 0.00008 0.01489 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00601 40 4XX 0.00000 -0.00067 0.00002 -0.00200 0.00000 41 4YY -0.00028 0.00470 0.00027 0.00823 0.00000 42 4ZZ 0.00000 -0.00014 0.00000 -0.00027 0.00000 43 4XY -0.00001 0.00017 0.00119 0.00051 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00158 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00002 -0.00004 0.00000 48 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 49 2PY 0.00000 -0.00010 -0.00010 -0.00041 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00001 -0.00033 -0.00064 -0.00105 0.00000 52 3PX -0.00003 0.00052 0.00001 0.00115 0.00000 53 3PY 0.00017 -0.00381 -0.00221 -0.00847 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00083 55 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 -0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00022 -0.00078 0.00000 0.00000 62 2S 0.00021 -0.00329 -0.00738 0.00000 0.00000 63 6 H 1S 0.00000 -0.00023 -0.00031 -0.00040 0.00000 64 2S 0.00020 -0.00300 -0.00286 -0.00384 0.00000 65 7 H 1S -0.00207 0.03197 0.06957 0.02696 0.00000 66 2S -0.00105 0.01345 0.03222 0.01302 0.00000 67 8 H 1S 0.00000 -0.00020 -0.00002 -0.00081 0.00000 68 2S 0.00030 -0.00453 -0.00040 -0.01090 0.00000 21 22 23 24 25 21 3S 0.35474 22 3PX 0.00000 0.08689 23 3PY 0.00000 0.00000 0.09969 24 3PZ 0.00000 0.00000 0.00000 0.17758 25 4XX 0.00498 0.00000 0.00000 0.00000 0.00214 26 4YY 0.00682 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00643 0.00000 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00021 -0.00006 -0.00220 0.00000 0.00000 32 2S 0.00760 0.00027 0.02531 0.00000 -0.00049 33 2PX -0.00138 -0.00473 -0.00034 0.00000 0.00001 34 2PY 0.04483 -0.00188 0.03189 0.00000 -0.00113 35 2PZ 0.00000 0.00000 0.00000 0.00644 0.00000 36 3S -0.01076 0.00094 0.01776 0.00000 -0.00158 37 3PX -0.00314 -0.01146 -0.00156 0.00000 0.00000 38 3PY 0.00989 -0.00055 0.00516 0.00000 -0.00126 39 3PZ 0.00000 0.00000 0.00000 0.00661 0.00000 40 4XX -0.00624 0.00015 -0.00482 0.00000 0.00002 41 4YY 0.00986 -0.00026 0.00506 0.00000 -0.00005 42 4ZZ 0.00003 -0.00003 -0.00006 0.00000 0.00000 43 4XY 0.00032 0.00151 0.00014 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 46 4 O 1S 0.00001 0.00003 -0.00005 0.00000 0.00000 47 2S -0.00001 -0.00048 0.00083 0.00000 0.00000 48 2PX 0.00175 -0.00027 0.00008 0.00000 0.00000 49 2PY -0.00714 0.00262 -0.00457 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 51 3S -0.00299 -0.00078 0.00144 0.00000 0.00002 52 3PX 0.00960 -0.00018 0.00266 0.00000 0.00001 53 3PY -0.03832 0.00985 -0.01686 0.00000 0.00013 54 3PZ 0.00000 0.00000 0.00000 -0.00631 0.00000 55 4XX 0.00028 -0.00006 -0.00017 0.00000 0.00000 56 4YY -0.00030 0.00010 0.00008 0.00000 0.00000 57 4ZZ 0.00008 -0.00003 0.00009 0.00000 0.00000 58 4XY -0.00018 0.00001 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 H 1S -0.00285 -0.00734 -0.00004 0.00000 0.00013 62 2S -0.00949 -0.01719 -0.00008 0.00000 0.00066 63 6 H 1S -0.00096 0.00088 -0.00650 0.00000 -0.00006 64 2S -0.00152 0.00062 -0.01202 0.00000 -0.00067 65 7 H 1S 0.04173 0.05018 0.02341 0.00000 0.00567 66 2S 0.01457 0.03827 0.01868 0.00000 0.00354 67 8 H 1S -0.00859 -0.00318 -0.00951 0.00000 0.00000 68 2S -0.03484 -0.00806 -0.02789 0.00000 0.00023 26 27 28 29 30 26 4YY 0.00212 27 4ZZ -0.00011 0.00047 28 4XY 0.00000 0.00000 0.00207 29 4XZ 0.00000 0.00000 0.00000 0.00116 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 31 3 C 1S -0.00024 0.00000 -0.00001 0.00000 0.00000 32 2S 0.00442 -0.00018 0.00010 0.00000 0.00000 33 2PX 0.00011 0.00000 0.00092 0.00000 0.00000 34 2PY 0.00646 -0.00054 0.00027 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00065 36 3S 0.00382 -0.00028 -0.00002 0.00000 0.00000 37 3PX 0.00006 0.00000 0.00037 0.00000 0.00000 38 3PY 0.00183 -0.00033 0.00003 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 40 4XX -0.00008 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00067 -0.00007 -0.00001 0.00000 0.00000 42 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00000 -0.00029 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00011 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00006 0.00001 -0.00001 0.00000 0.00000 52 3PX 0.00007 0.00000 0.00008 0.00000 0.00000 53 3PY -0.00026 0.00004 0.00018 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00008 0.00016 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 62 2S -0.00031 0.00007 0.00001 0.00000 0.00000 63 6 H 1S 0.00009 0.00000 0.00008 0.00000 0.00000 64 2S 0.00073 0.00005 0.00014 0.00000 0.00000 65 7 H 1S -0.00015 -0.00062 0.00459 0.00000 0.00000 66 2S -0.00078 -0.00056 0.00072 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 68 2S -0.00050 0.00008 0.00021 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.06136 32 2S -0.02342 0.33217 33 2PX 0.00000 0.00000 0.42044 34 2PY 0.00000 0.00000 0.00000 0.41102 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.21678 36 3S -0.02168 0.17234 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06151 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05130 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07323 40 4XX -0.00077 0.00944 0.00000 0.00000 0.00000 41 4YY -0.00043 0.00379 0.00000 0.00000 0.00000 42 4ZZ 0.00023 -0.01172 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 -0.00040 -0.00196 -0.00055 0.00000 47 2S -0.00025 0.00587 0.02656 0.00691 0.00000 48 2PX -0.00174 0.03764 0.05665 0.02913 0.00000 49 2PY -0.00050 0.00986 0.02970 -0.00040 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03025 51 3S -0.00015 -0.01527 -0.00296 0.00228 0.00000 52 3PX -0.00615 0.05088 0.02249 0.01912 0.00000 53 3PY -0.00195 0.01346 0.01912 -0.00837 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06454 55 4XX -0.00050 0.00469 0.00449 0.00519 0.00000 56 4YY 0.00002 -0.00019 0.00212 -0.00007 0.00000 57 4ZZ 0.00001 -0.00048 -0.00076 -0.00027 0.00000 58 4XY -0.00041 0.00235 0.00451 -0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00558 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00163 61 5 H 1S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 62 2S 0.00002 -0.00040 -0.00019 -0.00055 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00008 0.00006 0.00022 0.00000 65 7 H 1S 0.00000 -0.00016 -0.00001 -0.00054 0.00000 66 2S 0.00017 -0.00299 -0.00060 -0.00479 0.00000 67 8 H 1S -0.00191 0.03079 0.06757 0.02668 0.00000 68 2S -0.00080 0.00900 0.03661 0.01719 0.00000 36 37 38 39 40 36 3S 0.18057 37 3PX 0.00000 0.05405 38 3PY 0.00000 0.00000 0.02557 39 3PZ 0.00000 0.00000 0.00000 0.07640 40 4XX 0.00557 0.00000 0.00000 0.00000 0.00523 41 4YY 0.00337 0.00000 0.00000 0.00000 -0.00136 42 4ZZ -0.00527 0.00000 0.00000 0.00000 -0.00039 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00104 0.00017 -0.00006 0.00000 -0.00044 47 2S -0.01561 -0.00179 0.00037 0.00000 0.00430 48 2PX 0.00659 0.00099 0.00459 0.00000 -0.00174 49 2PY 0.00225 -0.00214 0.00559 0.00000 0.01041 50 2PZ 0.00000 0.00000 0.00000 0.03024 0.00000 51 3S -0.03940 -0.01230 -0.00097 0.00000 0.00564 52 3PX 0.00841 -0.00350 0.00633 0.00000 -0.00328 53 3PY 0.00573 -0.00727 0.01290 0.00000 0.01117 54 3PZ 0.00000 0.00000 0.00000 0.07382 0.00000 55 4XX 0.00130 0.00037 0.00125 0.00000 -0.00006 56 4YY -0.00076 0.00070 -0.00052 0.00000 0.00030 57 4ZZ -0.00036 0.00005 -0.00001 0.00000 -0.00008 58 4XY 0.00018 0.00001 0.00024 0.00000 0.00043 59 4XZ 0.00000 0.00000 0.00000 0.00217 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 61 5 H 1S -0.00024 -0.00028 0.00013 0.00000 0.00000 62 2S -0.00059 0.00014 0.00005 0.00000 0.00008 63 6 H 1S 0.00005 0.00001 0.00006 0.00000 0.00000 64 2S 0.00070 0.00009 0.00052 0.00000 -0.00001 65 7 H 1S -0.00119 -0.00058 -0.00317 0.00000 0.00000 66 2S -0.00332 -0.00169 -0.00540 0.00000 0.00020 67 8 H 1S 0.05209 0.04754 0.00718 0.00000 0.00779 68 2S 0.04415 0.03921 0.00626 0.00000 0.00841 41 42 43 44 45 41 4YY 0.00458 42 4ZZ 0.00009 0.00102 43 4XY 0.00000 0.00000 0.00526 44 4XZ 0.00000 0.00000 0.00000 0.00233 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 46 4 O 1S 0.00005 0.00000 -0.00046 0.00000 0.00000 47 2S -0.00092 -0.00048 0.00450 0.00000 0.00000 48 2PX 0.00153 -0.00091 0.00898 0.00000 0.00000 49 2PY 0.00051 -0.00030 -0.00019 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00570 0.00167 51 3S -0.00217 -0.00089 0.00116 0.00000 0.00000 52 3PX 0.00418 -0.00240 0.00168 0.00000 0.00000 53 3PY -0.00344 -0.00095 0.00236 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00564 0.00173 55 4XX 0.00019 -0.00017 0.00067 0.00000 0.00000 56 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00004 0.00003 -0.00002 0.00000 0.00000 58 4XY 0.00002 -0.00010 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00070 0.00029 60 4YZ 0.00000 0.00000 0.00000 0.00030 -0.00001 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00006 0.00000 -0.00005 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 65 7 H 1S 0.00002 0.00000 0.00005 0.00000 0.00000 66 2S -0.00027 0.00004 0.00024 0.00000 0.00000 67 8 H 1S -0.00170 -0.00059 0.00610 0.00000 0.00000 68 2S -0.00522 -0.00040 0.00145 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.08175 47 2S -0.04380 0.51131 48 2PX 0.00000 0.00000 0.65156 49 2PY 0.00000 0.00000 0.00000 0.78054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50605 51 3S -0.03896 0.41340 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.19398 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.27694 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.18361 55 4XX -0.00027 0.00106 0.00000 0.00000 0.00000 56 4YY -0.00030 0.00133 0.00000 0.00000 0.00000 57 4ZZ -0.00030 0.00047 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00012 -0.00006 0.00009 0.00000 67 8 H 1S 0.00000 -0.00008 -0.00046 0.00000 0.00000 68 2S 0.00005 -0.00125 -0.00893 -0.00001 0.00000 51 52 53 54 55 51 3S 0.63709 52 3PX 0.00000 0.23558 53 3PY 0.00000 0.00000 0.40045 54 3PZ 0.00000 0.00000 0.00000 0.26618 55 4XX -0.00654 0.00000 0.00000 0.00000 0.00287 56 4YY 0.00250 0.00000 0.00000 0.00000 -0.00031 57 4ZZ 0.00226 0.00000 0.00000 0.00000 -0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 -0.00004 0.00008 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 65 7 H 1S -0.00005 -0.00001 -0.00023 0.00000 0.00000 66 2S 0.00107 -0.00035 0.00147 0.00000 -0.00001 67 8 H 1S 0.00040 -0.00890 -0.00001 0.00000 -0.00005 68 2S 0.00662 -0.03279 -0.00004 0.00000 -0.00109 56 57 58 59 60 56 4YY 0.00101 57 4ZZ -0.00002 0.00017 58 4XY 0.00000 0.00000 0.00187 59 4XZ 0.00000 0.00000 0.00000 0.00274 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00003 -0.00002 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.20857 62 2S 0.08655 0.09069 63 6 H 1S -0.00047 -0.00577 0.20827 64 2S -0.00502 -0.01260 0.08319 0.08262 65 7 H 1S 0.00000 0.00027 -0.00001 -0.00049 0.20668 66 2S 0.00022 0.00212 -0.00048 -0.00129 0.07932 67 8 H 1S 0.00000 0.00035 0.00000 0.00000 0.00000 68 2S 0.00042 0.00327 -0.00001 -0.00013 0.00022 66 67 68 66 2S 0.07824 67 8 H 1S 0.00018 0.21938 68 2S 0.00237 0.10762 0.14976 Gross orbital populations: 1 1 1 C 1S 1.99656 2 2S 0.67013 3 2PX 0.76427 4 2PY 0.73989 5 2PZ 0.47157 6 3S 0.58991 7 3PX 0.25547 8 3PY 0.37030 9 3PZ 0.45161 10 4XX 0.02821 11 4YY 0.03296 12 4ZZ -0.02096 13 4XY 0.01411 14 4XZ 0.00649 15 4YZ 0.00174 16 2 C 1S 1.99660 17 2S 0.66811 18 2PX 0.76508 19 2PY 0.71911 20 2PZ 0.52917 21 3S 0.53654 22 3PX 0.24825 23 3PY 0.23439 24 3PZ 0.47351 25 4XX 0.03083 26 4YY 0.02290 27 4ZZ -0.01834 28 4XY 0.01497 29 4XZ 0.00674 30 4YZ 0.00208 31 3 C 1S 1.99676 32 2S 0.69909 33 2PX 0.74170 34 2PY 0.73229 35 2PZ 0.40445 36 3S 0.42306 37 3PX 0.16141 38 3PY 0.14260 39 3PZ 0.27024 40 4XX 0.04860 41 4YY 0.02919 42 4ZZ -0.02370 43 4XY 0.03509 44 4XZ 0.01499 45 4YZ 0.00818 46 4 O 1S 1.99556 47 2S 0.91230 48 2PX 0.97922 49 2PY 1.10305 50 2PZ 0.75651 51 3S 0.94897 52 3PX 0.49744 53 3PY 0.66668 54 3PZ 0.58795 55 4XX 0.01297 56 4YY 0.00565 57 4ZZ 0.00075 58 4XY 0.00882 59 4XZ 0.01143 60 4YZ 0.00333 61 5 H 1S 0.52602 62 2S 0.27665 63 6 H 1S 0.52550 64 2S 0.26790 65 7 H 1S 0.52308 66 2S 0.25465 67 8 H 1S 0.53982 68 2S 0.30961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087193 0.542995 -0.034630 0.003292 0.397380 0.390235 2 C 0.542995 5.187741 0.367901 -0.065984 -0.047904 -0.029575 3 C -0.034630 0.367901 4.429529 0.547946 -0.001986 0.001790 4 O 0.003292 -0.065984 0.547946 8.049895 0.000052 -0.000052 5 H 0.397380 -0.047904 -0.001986 0.000052 0.472357 -0.023871 6 H 0.390235 -0.029575 0.001790 -0.000052 -0.023871 0.457277 7 H -0.030288 0.383320 -0.023990 0.002015 0.002614 -0.002271 8 H 0.016077 -0.108559 0.397393 -0.046534 0.004030 -0.000139 7 8 1 C -0.030288 0.016077 2 C 0.383320 -0.108559 3 C -0.023990 0.397393 4 O 0.002015 -0.046534 5 H 0.002614 0.004030 6 H -0.002271 -0.000139 7 H 0.443550 0.002781 8 H 0.002781 0.584380 Mulliken atomic charges: 1 1 C -0.372255 2 C -0.229937 3 C 0.316045 4 O -0.490630 5 H 0.197329 6 H 0.206607 7 H 0.222269 8 H 0.150570 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031682 2 C -0.007667 3 C 0.466616 4 O -0.490630 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 295.0050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7914 Y= 2.1226 Z= 0.0000 Tot= 3.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4192 YY= -24.0705 ZZ= -24.7189 XY= -3.0198 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0163 YY= 0.3324 ZZ= -0.3161 XY= -3.0198 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5640 YYY= 5.4876 ZZZ= 0.0000 XYY= 5.6006 XXY= 4.9263 XXZ= 0.0000 XZZ= -2.5950 YZZ= -3.6692 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -142.2145 YYYY= -194.8479 ZZZZ= -23.5838 XXXY= -59.5651 XXXZ= 0.0000 YYYX= -57.4847 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.7411 XXZZ= -29.1826 YYZZ= -39.5886 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.5609 N-N= 1.039501921568D+02 E-N=-6.550376930688D+02 KE= 1.904814189792D+02 Symmetry A' KE= 1.849678738109D+02 Symmetry A" KE= 5.513545168304D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -20.56387 29.14759 2 (A')--O -11.33172 16.00620 3 (A')--O -11.26297 16.00052 4 (A')--O -11.24885 16.00229 5 (A')--O -1.40389 2.66903 6 (A')--O -1.08635 1.56403 7 (A')--O -0.88140 1.62184 8 (A')--O -0.78713 1.28027 9 (A')--O -0.67214 1.67470 10 (A')--O -0.66711 1.46401 11 (A')--O -0.60598 1.72258 12 (A')--O -0.55573 1.25596 13 (A")--O -0.54598 1.58784 14 (A')--O -0.42389 2.07493 15 (A")--O -0.39746 1.16893 16 (A")--V 0.09936 1.35435 17 (A")--V 0.24736 1.38702 18 (A')--V 0.25129 0.87969 19 (A')--V 0.26061 0.82203 20 (A')--V 0.30752 1.02535 21 (A')--V 0.33774 0.94132 22 (A')--V 0.42376 1.18005 23 (A')--V 0.48859 1.35042 24 (A')--V 0.53776 1.51063 25 (A')--V 0.71760 1.95142 26 (A")--V 0.72727 2.08410 27 (A')--V 0.75374 1.67179 28 (A")--V 0.80833 2.13192 29 (A')--V 0.82628 1.75620 30 (A")--V 0.88322 2.43310 31 (A')--V 0.90626 2.23431 32 (A')--V 0.97533 2.88256 33 (A')--V 1.05210 2.62031 34 (A')--V 1.09003 2.78322 35 (A')--V 1.11844 2.79408 36 (A')--V 1.13895 2.83380 37 (A')--V 1.16979 2.62899 38 (A')--V 1.19963 2.71229 39 (A")--V 1.29044 3.67113 40 (A')--V 1.30698 2.56458 41 (A')--V 1.32963 2.56040 42 (A')--V 1.40681 2.92309 43 (A')--V 1.53697 2.55652 44 (A")--V 1.59238 2.52107 45 (A")--V 1.71675 2.66195 46 (A')--V 1.81747 2.72540 47 (A")--V 1.83292 2.80506 48 (A")--V 1.93609 2.80857 49 (A')--V 2.03495 2.90382 50 (A')--V 2.11073 3.33569 51 (A")--V 2.14956 2.95224 52 (A')--V 2.22353 3.29544 53 (A')--V 2.32513 3.40347 54 (A')--V 2.38820 3.59320 55 (A")--V 2.45712 3.36064 56 (A')--V 2.51157 3.77363 57 (A')--V 2.66843 4.09771 58 (A")--V 2.75682 3.70974 59 (A')--V 2.77246 4.14249 60 (A")--V 2.95317 3.86538 61 (A')--V 2.98639 4.57659 62 (A')--V 3.25127 4.56658 63 (A')--V 3.32725 4.88697 64 (A')--V 3.40634 5.13818 65 (A')--V 4.28711 10.47257 66 (A')--V 4.49570 10.20250 67 (A')--V 4.57715 10.32971 68 (A')--V 4.80222 10.10420 Total kinetic energy from orbitals= 1.904814189792D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Aug 31 13:46:12 2005, MaxMem= 6291456 cpu: 0.3 (Enter /usr/local/intel/g03/l604.exe) Map values of orbitals over a grid of points: Using the total density. Writing cube to file acrolein.cube. IGUnit= -31 Origin= -3.825478 -4.200874 -3.446400 N1= 84 XYZInc= 0.101869 0.000000 0.000000 N2= 89 XYZInc= 0.000000 0.101869 0.000000 N3= 69 XYZInc= 0.000000 0.000000 0.101869 Plotting 2 molecular orbitals. 15 16 Using the SCF density. There are 515844 points. Will hold 6693 in memory. LenV= 5798175 MDV= 6291456. Leave Link 604 at Wed Aug 31 13:46:24 2005, MaxMem= 6291456 cpu: 11.9 (Enter /usr/local/intel/g03/l9999.exe) 1\1\GINC-HPC01\SP\RHF\6-31G(d)\C3H4O1\HASHI\31-Aug-2005\0\\#P HF/6-31G (D) SCF=TIGHT POP=FULL CUBE=ORBITALS GUESS=CHECK GEOM=CHECK\\acrolein\ \0,1\C,0,-0.6340040317,0.,-1.6354717799\C,0,-0.6439028648,0.,-0.314597 0531\C,0,0.6138477781,0.,0.4622821821\O,0,0.6575763098,0.,1.6513674596 \H,0,0.288324335,0.,-2.1913816419\H,0,-1.5400274543,0.,-2.2131496363\H ,0,-1.5565989279,0.,0.254436097\H,0,1.5320462784,0.,-0.1341245895\\Ver sion=IA32L-G03RevC.02\State=1-A'\HF=-190.7624243\RMSD=1.090e-09\Dipole =-0.2682158,0.,-1.3533265\PG=CS [SG(C3H4O1)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 14.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 31 13:46:24 2005.