Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112145/Gau-20664.inp" -scrdir="/scratch/webmo-13362/112145/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20665. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- C3H5(+1) allyl cation C2v ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.38426 B2 1.38426 B3 1.08894 B4 1.0895 B5 1.08663 B6 1.0895 B7 1.08894 A1 118.73073 A2 121.59483 A3 121.40947 A4 120.63463 A5 121.40947 A6 121.59483 D1 -180. D2 0. D3 180. D4 0. D5 180. 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 1.384263 3 6 0 1.213844 0.000000 2.049670 4 1 0 1.268255 0.000000 3.137247 5 1 0 2.158713 0.000000 1.507228 6 1 0 -0.934970 0.000000 1.937966 7 1 0 0.929853 0.000000 -0.567796 8 1 0 -0.927529 0.000000 -0.570504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384263 0.000000 3 C 2.382135 1.384263 0.000000 4 H 3.383901 2.163660 1.088937 0.000000 5 H 2.632827 2.162212 1.089504 1.857384 0.000000 6 H 2.151716 1.086626 2.151716 2.508481 3.123525 7 H 1.089504 2.162212 2.632827 3.720465 2.411601 8 H 1.088937 2.163660 3.383901 4.309163 3.720465 6 7 8 6 H 0.000000 7 H 3.123525 0.000000 8 H 2.508481 1.857384 0.000000 Stoichiometry C3H5(1+) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.191067 -0.211310 2 6 0 0.000000 0.000000 0.494057 3 6 0 0.000000 1.191067 -0.211310 4 1 0 0.000000 2.154581 0.296060 5 1 0 0.000000 1.205801 -1.300715 6 1 0 0.000000 0.000000 1.580684 7 1 0 0.000000 -1.205801 -1.300715 8 1 0 0.000000 -2.154581 0.296060 --------------------------------------------------------------------- Rotational constants (GHZ): 50.0309267 10.9070338 8.9548289 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.1719850704 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 6.81D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2093160. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -116.972218655 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.50572 -10.50571 -10.46072 -1.07294 -0.94426 Alpha occ. eigenvalues -- -0.82021 -0.74646 -0.70728 -0.64687 -0.62820 Alpha occ. eigenvalues -- -0.57372 Alpha virt. eigenvalues -- -0.38202 -0.20617 -0.10721 -0.09862 -0.06968 Alpha virt. eigenvalues -- -0.02845 -0.02230 0.07065 0.12782 0.24786 Alpha virt. eigenvalues -- 0.27965 0.28032 0.35212 0.35625 0.39288 Alpha virt. eigenvalues -- 0.40724 0.40892 0.59334 0.60441 0.64836 Alpha virt. eigenvalues -- 0.67496 0.68603 0.74505 0.88737 0.89074 Alpha virt. eigenvalues -- 1.03639 1.09031 1.17420 1.39218 1.42498 Alpha virt. eigenvalues -- 1.59198 1.66061 1.66118 1.85116 1.93672 Alpha virt. eigenvalues -- 1.95112 2.02716 2.14381 2.27191 2.50644 Alpha virt. eigenvalues -- 2.61325 3.79403 3.84090 4.09413 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.50572 -10.50571 -10.46072 -1.07294 -0.94426 1 1 C 1S 0.70195 0.70202 -0.00685 -0.11686 -0.14819 2 2S 0.03438 0.03467 -0.00072 0.23467 0.30824 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 0.00022 -0.00032 0.09074 -0.00883 5 2PZ 0.00011 0.00004 -0.00019 0.03701 0.02400 6 3S -0.00836 -0.00909 0.00529 0.17836 0.26955 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00018 -0.00099 0.00207 0.02102 -0.01429 9 3PZ -0.00040 -0.00027 0.00043 -0.00391 0.00348 10 4XX -0.00692 -0.00681 -0.00004 -0.01244 -0.01383 11 4YY -0.00640 -0.00656 -0.00032 0.00849 0.00000 12 4ZZ -0.00656 -0.00659 -0.00024 0.00100 0.00558 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 0.00011 0.00005 -0.00018 0.00468 -0.00209 16 2 C 1S 0.00915 0.00000 0.99271 -0.15873 0.00000 17 2S -0.00003 0.00000 0.04966 0.31466 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00049 0.00000 0.00000 -0.22398 20 2PZ 0.00034 0.00000 -0.00064 -0.08315 0.00000 21 3S 0.00496 0.00000 -0.01542 0.18353 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00238 0.00000 0.00000 -0.03549 24 3PZ -0.00069 0.00000 0.00277 0.01214 0.00000 25 4XX -0.00025 0.00000 -0.00966 -0.01539 0.00000 26 4YY -0.00071 0.00000 -0.00907 0.00384 0.00000 27 4ZZ -0.00048 0.00000 -0.00932 0.00185 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 -0.00016 0.00000 0.00000 0.01568 31 3 C 1S 0.70195 -0.70202 -0.00685 -0.11686 0.14819 32 2S 0.03438 -0.03467 -0.00072 0.23467 -0.30824 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00017 0.00022 0.00032 -0.09074 -0.00883 35 2PZ 0.00011 -0.00004 -0.00019 0.03701 -0.02400 36 3S -0.00836 0.00909 0.00529 0.17836 -0.26955 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00018 -0.00099 -0.00207 -0.02102 -0.01429 39 3PZ -0.00040 0.00027 0.00043 -0.00391 -0.00348 40 4XX -0.00692 0.00681 -0.00004 -0.01244 0.01383 41 4YY -0.00640 0.00656 -0.00032 0.00849 0.00000 42 4ZZ -0.00656 0.00659 -0.00024 0.00100 -0.00558 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 -0.00011 0.00005 0.00018 -0.00468 -0.00209 46 4 H 1S -0.00022 0.00023 -0.00005 0.05029 -0.11024 47 2S 0.00169 -0.00122 0.00010 0.00598 -0.01640 48 5 H 1S -0.00027 0.00017 -0.00013 0.05731 -0.09653 49 2S 0.00139 -0.00155 -0.00042 0.00003 -0.01548 50 6 H 1S -0.00013 0.00000 -0.00035 0.06537 0.00000 51 2S -0.00019 0.00000 0.00132 -0.00531 0.00000 52 7 H 1S -0.00027 -0.00017 -0.00013 0.05731 0.09653 53 2S 0.00139 0.00155 -0.00042 0.00003 0.01548 54 8 H 1S -0.00022 -0.00023 -0.00005 0.05029 0.11024 55 2S 0.00169 0.00122 0.00010 0.00598 0.01640 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -0.82021 -0.74646 -0.70728 -0.64687 -0.62820 1 1 C 1S 0.07507 -0.02080 0.00785 -0.01717 0.02019 2 2S -0.15671 0.04501 -0.01283 0.04216 -0.04979 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.14042 -0.27591 0.13833 0.33874 -0.02696 5 2PZ 0.16274 0.13572 0.32245 -0.13425 -0.26302 6 3S -0.18739 0.05981 -0.04367 0.04406 -0.04095 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02831 -0.11179 0.03593 0.13660 0.01671 9 3PZ 0.04975 0.07028 0.12843 -0.06213 -0.10988 10 4XX 0.00683 -0.00136 0.00107 -0.00047 0.00060 11 4YY 0.00368 0.00059 0.00468 -0.01686 -0.01650 12 4ZZ -0.00715 0.00213 -0.01325 0.00865 0.02166 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 0.01290 -0.00827 0.00655 0.01646 0.00541 16 2 C 1S -0.12326 0.01251 0.00000 0.00000 -0.01301 17 2S 0.25416 -0.03119 0.00000 0.00000 0.02038 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.31757 -0.23357 0.00000 20 2PZ 0.13222 0.27933 0.00000 0.00000 0.34976 21 3S 0.27698 0.00889 0.00000 0.00000 0.05612 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.08535 -0.05617 0.00000 24 3PZ 0.04560 0.07414 0.00000 0.00000 0.15960 25 4XX -0.00969 0.00047 0.00000 0.00000 -0.00131 26 4YY -0.00829 0.00885 0.00000 0.00000 -0.02011 27 4ZZ 0.00457 -0.00001 0.00000 0.00000 0.02834 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 0.00453 0.01968 0.00000 31 3 C 1S 0.07507 -0.02080 -0.00785 0.01717 0.02019 32 2S -0.15671 0.04501 0.01283 -0.04216 -0.04979 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.14042 0.27591 0.13833 0.33874 0.02696 35 2PZ 0.16274 0.13572 -0.32245 0.13425 -0.26302 36 3S -0.18739 0.05981 0.04367 -0.04406 -0.04095 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.02831 0.11179 0.03593 0.13660 -0.01671 39 3PZ 0.04975 0.07028 -0.12843 0.06213 -0.10988 40 4XX 0.00683 -0.00136 -0.00107 0.00047 0.00060 41 4YY 0.00368 0.00059 -0.00468 0.01686 -0.01650 42 4ZZ -0.00715 0.00213 0.01325 -0.00865 0.02166 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 -0.01290 0.00827 0.00655 0.01646 -0.00541 46 4 H 1S -0.08678 0.17313 -0.00332 0.20766 -0.09138 47 2S -0.03360 0.07138 0.00361 0.13868 -0.04991 48 5 H 1S -0.14144 -0.04536 0.18364 -0.09846 0.16164 49 2S -0.05601 -0.01681 0.09409 -0.05853 0.13107 50 6 H 1S 0.15800 0.12497 0.00000 0.00000 0.24333 51 2S 0.04834 0.07087 0.00000 0.00000 0.16450 52 7 H 1S -0.14144 -0.04536 -0.18364 0.09846 0.16164 53 2S -0.05601 -0.01681 -0.09409 0.05853 0.13107 54 8 H 1S -0.08678 0.17313 0.00332 -0.20766 -0.09138 55 2S -0.03360 0.07138 -0.00361 -0.13868 -0.04991 11 12 13 14 15 (B1)--O (A2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- -0.57372 -0.38202 -0.20617 -0.10721 -0.09862 1 1 C 1S 0.00000 0.00000 0.00000 0.07247 0.03310 2 2S 0.00000 0.00000 0.00000 -0.16050 -0.05715 3 2PX 0.29823 0.44530 -0.31298 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.15448 -0.02888 5 2PZ 0.00000 0.00000 0.00000 0.03386 0.26911 6 3S 0.00000 0.00000 0.00000 -0.88486 -0.47451 7 3PX 0.18040 0.37644 -0.46742 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.55733 -0.02852 9 3PZ 0.00000 0.00000 0.00000 0.17065 0.59764 10 4XX 0.00000 0.00000 0.00000 -0.00423 0.00168 11 4YY 0.00000 0.00000 0.00000 0.01811 -0.01546 12 4ZZ 0.00000 0.00000 0.00000 -0.00455 0.01783 13 4XY 0.01644 -0.00022 0.02251 0.00000 0.00000 14 4XZ 0.00724 0.00260 0.01909 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01960 0.00776 16 2 C 1S 0.00000 0.00000 0.00000 0.03660 -0.03852 17 2S 0.00000 0.00000 0.00000 -0.05052 0.08088 18 2PX 0.40197 0.00000 0.49733 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.16504 0.16431 21 3S 0.00000 0.00000 0.00000 -0.95821 0.34696 22 3PX 0.23571 0.00000 0.67919 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.23345 0.32066 25 4XX 0.00000 0.00000 0.00000 -0.00060 0.00066 26 4YY 0.00000 0.00000 0.00000 -0.01532 0.02822 27 4ZZ 0.00000 0.00000 0.00000 0.01825 -0.03434 28 4XY 0.00000 -0.03396 0.00000 0.00000 0.00000 29 4XZ -0.01608 0.00000 0.01579 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.07247 0.03310 32 2S 0.00000 0.00000 0.00000 -0.16050 -0.05715 33 2PX 0.29823 -0.44530 -0.31298 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.15448 0.02888 35 2PZ 0.00000 0.00000 0.00000 0.03386 0.26911 36 3S 0.00000 0.00000 0.00000 -0.88486 -0.47451 37 3PX 0.18040 -0.37644 -0.46742 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.55733 0.02852 39 3PZ 0.00000 0.00000 0.00000 0.17065 0.59764 40 4XX 0.00000 0.00000 0.00000 -0.00423 0.00168 41 4YY 0.00000 0.00000 0.00000 0.01811 -0.01546 42 4ZZ 0.00000 0.00000 0.00000 -0.00455 0.01783 43 4XY -0.01644 -0.00022 -0.02251 0.00000 0.00000 44 4XZ 0.00724 -0.00260 0.01909 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01960 -0.00776 46 4 H 1S 0.00000 0.00000 0.00000 0.11748 -0.02949 47 2S 0.00000 0.00000 0.00000 1.01920 -0.26665 48 5 H 1S 0.00000 0.00000 0.00000 0.00624 0.09294 49 2S 0.00000 0.00000 0.00000 0.56730 1.12287 50 6 H 1S 0.00000 0.00000 0.00000 0.05005 -0.13554 51 2S 0.00000 0.00000 0.00000 0.74247 -0.88970 52 7 H 1S 0.00000 0.00000 0.00000 0.00624 0.09294 53 2S 0.00000 0.00000 0.00000 0.56730 1.12287 54 8 H 1S 0.00000 0.00000 0.00000 0.11748 -0.02949 55 2S 0.00000 0.00000 0.00000 1.01920 -0.26665 16 17 18 19 20 (B2)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- -0.06968 -0.02845 -0.02230 0.07065 0.12782 1 1 C 1S -0.10201 0.00129 0.06718 0.04893 -0.03919 2 2S 0.18157 -0.01093 -0.10773 0.01804 0.03375 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.08291 -0.29940 0.01428 -0.08366 0.15397 5 2PZ -0.08368 0.21654 -0.18726 0.06515 0.25516 6 3S 1.71832 0.10147 -1.03081 -1.85517 1.65276 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.03280 -0.77260 -0.28041 -1.89610 1.20752 9 3PZ -0.10278 0.58756 -0.78061 -0.00791 1.58396 10 4XX 0.00241 -0.00199 0.00071 0.00668 0.00112 11 4YY 0.00469 -0.00510 0.01851 0.02290 0.00083 12 4ZZ -0.02211 0.01212 -0.00620 -0.02338 -0.00901 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 -0.00503 0.01340 0.01570 0.02649 -0.03830 16 2 C 1S 0.00000 0.00000 -0.13768 -0.07869 0.00000 17 2S 0.00000 0.00000 0.21441 0.05711 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.14188 -0.07930 0.00000 0.00000 0.36372 20 2PZ 0.00000 0.00000 0.10772 -0.39784 0.00000 21 3S 0.00000 0.00000 2.69283 3.01909 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.73998 -0.18947 0.00000 0.00000 2.99526 24 3PZ 0.00000 0.00000 0.23052 -2.51055 0.00000 25 4XX 0.00000 0.00000 0.00080 -0.00919 0.00000 26 4YY 0.00000 0.00000 -0.02732 0.00842 0.00000 27 4ZZ 0.00000 0.00000 0.00984 -0.00513 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 0.02084 -0.03289 0.00000 0.00000 0.03411 31 3 C 1S 0.10201 -0.00129 0.06718 0.04893 0.03919 32 2S -0.18157 0.01093 -0.10773 0.01804 -0.03375 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.08291 -0.29940 -0.01428 0.08366 0.15397 35 2PZ 0.08368 -0.21654 -0.18726 0.06515 -0.25516 36 3S -1.71832 -0.10147 -1.03081 -1.85517 -1.65276 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.03280 -0.77260 0.28041 1.89610 1.20752 39 3PZ 0.10278 -0.58756 -0.78061 -0.00791 -1.58396 40 4XX -0.00241 0.00199 0.00071 0.00668 -0.00112 41 4YY -0.00469 0.00510 0.01851 0.02290 -0.00083 42 4ZZ 0.02211 -0.01212 -0.00620 -0.02338 0.00901 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 -0.00503 0.01340 -0.01570 -0.02649 -0.03830 46 4 H 1S 0.02668 0.08711 0.05951 -0.03369 -0.11962 47 2S 0.72145 1.34501 0.74947 -0.83120 0.08420 48 5 H 1S 0.13139 -0.05324 -0.01121 -0.03949 -0.04296 49 2S 1.05077 -0.75749 -0.39988 0.57595 -1.15904 50 6 H 1S 0.00000 0.00000 -0.04282 0.02138 0.00000 51 2S 0.00000 0.00000 -1.37325 1.58590 0.00000 52 7 H 1S -0.13139 0.05324 -0.01121 -0.03949 0.04296 53 2S -1.05077 0.75749 -0.39988 0.57595 1.15904 54 8 H 1S -0.02668 -0.08711 0.05951 -0.03369 0.11962 55 2S -0.72145 -1.34501 0.74947 -0.83120 -0.08420 21 22 23 24 25 (B2)--V (B1)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.24786 0.27965 0.28032 0.35212 0.35625 1 1 C 1S -0.02068 0.00000 -0.01443 0.00000 0.00571 2 2S -0.09535 0.00000 0.27440 0.00000 -0.47341 3 2PX 0.00000 0.65832 0.00000 -0.74082 0.00000 4 2PY -0.24656 0.00000 0.51373 0.00000 -0.20670 5 2PZ -0.31844 0.00000 -0.04855 0.00000 -0.34350 6 3S -0.07531 0.00000 -0.18756 0.00000 0.28398 7 3PX 0.00000 -0.62927 0.00000 0.88785 0.00000 8 3PY 0.72588 0.00000 -0.51113 0.00000 -0.20462 9 3PZ 0.60874 0.00000 0.16684 0.00000 0.57584 10 4XX 0.00374 0.00000 0.00644 0.00000 0.02128 11 4YY -0.06596 0.00000 -0.06124 0.00000 -0.06555 12 4ZZ 0.03496 0.00000 0.07858 0.00000 -0.02643 13 4XY 0.00000 0.02064 0.00000 -0.03386 0.00000 14 4XZ 0.00000 0.02057 0.00000 -0.00365 0.00000 15 4YZ -0.04391 0.00000 0.04852 0.00000 0.03995 16 2 C 1S 0.00000 0.00000 0.04845 0.00000 -0.07322 17 2S 0.00000 0.00000 0.09765 0.00000 -0.52182 18 2PX 0.00000 0.44802 0.00000 0.00000 0.00000 19 2PY 0.51892 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.09324 0.00000 -0.11508 21 3S 0.00000 0.00000 -0.00526 0.00000 0.98107 22 3PX 0.00000 -0.25067 0.00000 0.00000 0.00000 23 3PY -0.57602 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.29136 0.00000 -0.24542 25 4XX 0.00000 0.00000 -0.03784 0.00000 0.08443 26 4YY 0.00000 0.00000 0.12372 0.00000 -0.10405 27 4ZZ 0.00000 0.00000 -0.02527 0.00000 -0.15199 28 4XY 0.00000 0.00000 0.00000 0.05473 0.00000 29 4XZ 0.00000 -0.04175 0.00000 0.00000 0.00000 30 4YZ -0.06794 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.02068 0.00000 -0.01443 0.00000 0.00571 32 2S 0.09535 0.00000 0.27440 0.00000 -0.47341 33 2PX 0.00000 0.65832 0.00000 0.74082 0.00000 34 2PY -0.24656 0.00000 -0.51373 0.00000 0.20670 35 2PZ 0.31844 0.00000 -0.04855 0.00000 -0.34350 36 3S 0.07531 0.00000 -0.18756 0.00000 0.28398 37 3PX 0.00000 -0.62927 0.00000 -0.88785 0.00000 38 3PY 0.72588 0.00000 0.51113 0.00000 0.20462 39 3PZ -0.60874 0.00000 0.16684 0.00000 0.57584 40 4XX -0.00374 0.00000 0.00644 0.00000 0.02128 41 4YY 0.06596 0.00000 -0.06124 0.00000 -0.06555 42 4ZZ -0.03496 0.00000 0.07858 0.00000 -0.02643 43 4XY 0.00000 -0.02064 0.00000 -0.03386 0.00000 44 4XZ 0.00000 0.02057 0.00000 0.00365 0.00000 45 4YZ -0.04391 0.00000 -0.04852 0.00000 -0.03995 46 4 H 1S 0.06398 0.00000 -0.26274 0.00000 -0.25475 47 2S -0.17973 0.00000 0.14508 0.00000 -0.20146 48 5 H 1S -0.18374 0.00000 0.26664 0.00000 0.00710 49 2S -0.11844 0.00000 -0.03779 0.00000 0.18830 50 6 H 1S 0.00000 0.00000 -0.17352 0.00000 -0.55407 51 2S 0.00000 0.00000 0.01786 0.00000 0.21229 52 7 H 1S 0.18374 0.00000 0.26664 0.00000 0.00710 53 2S 0.11844 0.00000 -0.03779 0.00000 0.18830 54 8 H 1S -0.06398 0.00000 -0.26274 0.00000 -0.25475 55 2S 0.17973 0.00000 0.14508 0.00000 -0.20146 26 27 28 29 30 (A1)--V (B2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.39288 0.40724 0.40892 0.59334 0.60441 1 1 C 1S -0.05236 0.05278 0.00000 0.01596 0.01878 2 2S -0.25081 0.24870 0.00000 -0.26509 -0.04926 3 2PX 0.00000 0.00000 0.34807 0.00000 0.00000 4 2PY 0.29303 -0.29527 0.00000 -0.29321 0.43644 5 2PZ 0.27317 -0.14810 0.00000 0.63670 -0.61412 6 3S 0.43600 -0.30233 0.00000 1.19696 0.29691 7 3PX 0.00000 0.00000 -0.77784 0.00000 0.00000 8 3PY -0.64320 0.76934 0.00000 1.05557 -1.17440 9 3PZ -0.63483 0.39753 0.00000 -1.66513 1.57012 10 4XX 0.07069 -0.07878 0.00000 -0.03975 -0.03025 11 4YY -0.09975 0.09210 0.00000 -0.03449 0.09912 12 4ZZ -0.08696 0.10999 0.00000 0.05586 -0.05943 13 4XY 0.00000 0.00000 -0.02772 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00624 0.00000 0.00000 15 4YZ -0.01173 0.01986 0.00000 0.04200 -0.05911 16 2 C 1S 0.05232 0.00000 0.00000 -0.00040 0.00000 17 2S -0.61932 0.00000 0.00000 -0.05143 0.00000 18 2PX 0.00000 0.00000 -0.95467 0.00000 0.00000 19 2PY 0.00000 -0.67187 0.00000 0.00000 -0.07439 20 2PZ 0.42196 0.00000 0.00000 -0.42815 0.00000 21 3S 1.34792 0.00000 0.00000 -0.18812 0.00000 22 3PX 0.00000 0.00000 1.57893 0.00000 0.00000 23 3PY 0.00000 1.07368 0.00000 0.00000 0.51147 24 3PZ -0.57188 0.00000 0.00000 2.21774 0.00000 25 4XX -0.04751 0.00000 0.00000 0.01492 0.00000 26 4YY 0.04372 0.00000 0.00000 0.04587 0.00000 27 4ZZ -0.01914 0.00000 0.00000 -0.10000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.03127 0.00000 0.00000 30 4YZ 0.00000 -0.07849 0.00000 0.00000 0.03983 31 3 C 1S -0.05236 -0.05278 0.00000 0.01596 -0.01878 32 2S -0.25081 -0.24870 0.00000 -0.26509 0.04926 33 2PX 0.00000 0.00000 0.34807 0.00000 0.00000 34 2PY -0.29303 -0.29527 0.00000 0.29321 0.43644 35 2PZ 0.27317 0.14810 0.00000 0.63670 0.61412 36 3S 0.43600 0.30233 0.00000 1.19696 -0.29691 37 3PX 0.00000 0.00000 -0.77784 0.00000 0.00000 38 3PY 0.64320 0.76934 0.00000 -1.05557 -1.17440 39 3PZ -0.63483 -0.39753 0.00000 -1.66513 -1.57012 40 4XX 0.07069 0.07878 0.00000 -0.03975 0.03025 41 4YY -0.09975 -0.09210 0.00000 -0.03449 -0.09912 42 4ZZ -0.08696 -0.10999 0.00000 0.05586 0.05943 43 4XY 0.00000 0.00000 0.02772 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00624 0.00000 0.00000 45 4YZ 0.01173 0.01986 0.00000 -0.04200 -0.05911 46 4 H 1S -0.29255 -0.36259 0.00000 -0.20942 -0.40945 47 2S -0.03676 -0.25422 0.00000 1.02277 1.60458 48 5 H 1S -0.39580 -0.36375 0.00000 0.36646 0.24652 49 2S -0.28337 -0.06139 0.00000 -1.55683 -1.18468 50 6 H 1S 0.10641 0.00000 0.00000 -0.11287 0.00000 51 2S 0.04101 0.00000 0.00000 -0.97755 0.00000 52 7 H 1S -0.39580 0.36375 0.00000 0.36646 -0.24652 53 2S -0.28337 0.06139 0.00000 -1.55683 1.18468 54 8 H 1S -0.29255 0.36259 0.00000 -0.20942 0.40945 55 2S -0.03676 0.25422 0.00000 1.02277 -1.60458 31 32 33 34 35 (A1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 0.64836 0.67496 0.68603 0.74505 0.88737 1 1 C 1S -0.01431 0.01592 -0.03277 -0.01522 0.02844 2 2S -0.05824 -0.70584 -0.21468 -1.37848 1.02272 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.01344 0.42855 -0.40530 0.06925 0.02250 5 2PZ -0.12251 0.05860 -0.36117 0.05078 0.08619 6 3S 1.04688 1.18067 1.72366 3.95480 -3.72705 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.68077 -0.83200 1.44712 0.39794 -0.73770 9 3PZ 0.00542 -0.02436 1.53923 0.45035 -0.89206 10 4XX 0.01271 -0.07533 0.08192 -0.03381 0.03509 11 4YY 0.06731 -0.01805 -0.00962 -0.10945 0.01677 12 4ZZ -0.07745 0.00581 -0.10861 -0.03159 0.05661 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 0.00663 -0.09996 0.11360 0.01514 -0.06473 16 2 C 1S 0.03424 -0.00405 0.00000 0.00000 -0.05559 17 2S -0.44134 -0.59757 0.00000 0.00000 -1.64348 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.58375 -0.30047 0.00000 20 2PZ -0.94488 -0.01798 0.00000 0.00000 0.02972 21 3S 0.07882 1.36609 0.00000 0.00000 6.33098 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 3.08691 2.09413 0.00000 24 3PZ 2.92417 -0.19418 0.00000 0.00000 -0.63793 25 4XX -0.07844 -0.00633 0.00000 0.00000 0.03100 26 4YY -0.13200 -0.06501 0.00000 0.00000 -0.02442 27 4ZZ 0.12948 0.00475 0.00000 0.00000 -0.17347 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 -0.08182 -0.09578 0.00000 31 3 C 1S -0.01431 0.01592 0.03277 0.01522 0.02844 32 2S -0.05824 -0.70584 0.21468 1.37848 1.02272 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.01344 -0.42855 -0.40530 0.06925 -0.02250 35 2PZ -0.12251 0.05860 0.36117 -0.05078 0.08619 36 3S 1.04688 1.18067 -1.72366 -3.95480 -3.72705 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.68077 0.83200 1.44712 0.39794 0.73770 39 3PZ 0.00542 -0.02436 -1.53923 -0.45035 -0.89206 40 4XX 0.01271 -0.07533 -0.08192 0.03381 0.03509 41 4YY 0.06731 -0.01805 0.00962 0.10945 0.01677 42 4ZZ -0.07745 0.00581 0.10861 0.03159 0.05661 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 -0.00663 0.09996 0.11360 0.01514 0.06473 46 4 H 1S -0.10507 0.54256 0.35394 -0.13280 0.21008 47 2S 0.15959 -1.24734 -0.51254 0.75362 0.53100 48 5 H 1S -0.20509 0.33612 0.48865 -0.25032 -0.01339 49 2S 0.16193 -0.50542 -1.24429 0.87107 0.23323 50 6 H 1S 0.66686 0.09189 0.00000 0.00000 -0.29605 51 2S -2.61807 -0.25457 0.00000 0.00000 -0.56589 52 7 H 1S -0.20509 0.33612 -0.48865 0.25032 -0.01339 53 2S 0.16193 -0.50542 1.24429 -0.87107 0.23323 54 8 H 1S -0.10507 0.54256 -0.35394 0.13280 0.21008 55 2S 0.15959 -1.24734 0.51254 -0.75362 0.53100 36 37 38 39 40 (B2)--V (A1)--V (A2)--V (B1)--V (A2)--V Eigenvalues -- 0.89074 1.03639 1.09031 1.17420 1.39218 1 1 C 1S -0.00230 -0.01681 0.00000 0.00000 0.00000 2 2S 0.17993 -0.17722 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.12801 0.05214 0.04228 4 2PY 0.33296 0.18913 0.00000 0.00000 0.00000 5 2PZ -0.19308 0.04057 0.00000 0.00000 0.00000 6 3S 1.41248 2.91262 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01669 0.02675 -0.06097 8 3PY -1.00300 1.62710 0.00000 0.00000 0.00000 9 3PZ 2.26610 -1.26996 0.00000 0.00000 0.00000 10 4XX -0.03695 -0.09021 0.00000 0.00000 0.00000 11 4YY -0.07959 0.12842 0.00000 0.00000 0.00000 12 4ZZ 0.14412 -0.05507 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.32427 -0.44867 -0.47501 14 4XZ 0.00000 0.00000 -0.32764 0.11229 0.52410 15 4YZ 0.11829 0.02830 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.03214 0.00000 0.00000 0.00000 17 2S 0.00000 0.69845 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.17142 0.00000 19 2PY -0.18508 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.36254 0.00000 0.00000 0.00000 21 3S 0.00000 -3.06772 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.05961 0.00000 23 3PY 2.77736 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 4.68759 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.05266 0.00000 0.00000 0.00000 26 4YY 0.00000 0.12298 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.07993 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.56799 0.00000 0.02398 29 4XZ 0.00000 0.00000 0.00000 0.64043 0.00000 30 4YZ 0.04599 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00230 -0.01681 0.00000 0.00000 0.00000 32 2S -0.17993 -0.17722 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.12801 0.05214 -0.04228 34 2PY 0.33296 -0.18913 0.00000 0.00000 0.00000 35 2PZ 0.19308 0.04057 0.00000 0.00000 0.00000 36 3S -1.41248 2.91262 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01669 0.02675 0.06097 38 3PY -1.00300 -1.62710 0.00000 0.00000 0.00000 39 3PZ -2.26610 -1.26996 0.00000 0.00000 0.00000 40 4XX 0.03695 -0.09021 0.00000 0.00000 0.00000 41 4YY 0.07959 0.12842 0.00000 0.00000 0.00000 42 4ZZ -0.14412 -0.05507 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.32427 0.44867 -0.47501 44 4XZ 0.00000 0.00000 0.32764 0.11229 -0.52410 45 4YZ 0.11829 -0.02830 0.00000 0.00000 0.00000 46 4 H 1S 0.56931 0.36504 0.00000 0.00000 0.00000 47 2S 0.81994 0.26719 0.00000 0.00000 0.00000 48 5 H 1S -0.45603 -0.56087 0.00000 0.00000 0.00000 49 2S -0.63555 -0.75670 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 -0.86279 0.00000 0.00000 0.00000 51 2S 0.00000 -1.48770 0.00000 0.00000 0.00000 52 7 H 1S 0.45603 -0.56087 0.00000 0.00000 0.00000 53 2S 0.63555 -0.75670 0.00000 0.00000 0.00000 54 8 H 1S -0.56931 0.36504 0.00000 0.00000 0.00000 55 2S -0.81994 0.26719 0.00000 0.00000 0.00000 41 42 43 44 45 (B1)--V (A1)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 1.42498 1.59198 1.66061 1.66118 1.85116 1 1 C 1S 0.00000 -0.01908 0.00447 0.00191 -0.03577 2 2S 0.00000 -0.03470 0.18766 -0.26899 -0.36612 3 2PX -0.05282 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.11416 0.12726 -0.25119 -0.15764 5 2PZ 0.00000 -0.00364 0.25347 -0.01916 0.00475 6 3S 0.00000 -0.39088 0.54852 0.01778 1.28617 7 3PX 0.11344 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.60817 0.30475 0.21194 0.19942 9 3PZ 0.00000 0.14096 -0.21952 0.17155 0.21458 10 4XX 0.00000 -0.52928 0.29736 -0.02759 -0.62977 11 4YY 0.00000 0.28428 0.15179 0.38259 0.38422 12 4ZZ 0.00000 0.16847 -0.36194 -0.46215 0.22751 13 4XY -0.03785 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.68758 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.22193 -0.32298 0.20452 -0.41521 16 2 C 1S 0.00000 -0.03547 0.02215 0.00000 0.00000 17 2S 0.00000 -0.44346 0.52068 0.00000 0.00000 18 2PX -0.08412 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.22321 -0.09142 20 2PZ 0.00000 0.23960 -0.04172 0.00000 0.00000 21 3S 0.00000 1.59324 -1.13664 0.00000 0.00000 22 3PX -0.15769 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.48875 0.77955 24 3PZ 0.00000 -0.80562 1.41606 0.00000 0.00000 25 4XX 0.00000 -0.55141 0.23818 0.00000 0.00000 26 4YY 0.00000 -0.02507 -0.55319 0.00000 0.00000 27 4ZZ 0.00000 0.52488 0.43709 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.23595 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.60554 0.07321 31 3 C 1S 0.00000 -0.01908 0.00447 -0.00191 0.03577 32 2S 0.00000 -0.03470 0.18766 0.26899 0.36612 33 2PX -0.05282 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.11416 -0.12726 -0.25119 -0.15764 35 2PZ 0.00000 -0.00364 0.25347 0.01916 -0.00475 36 3S 0.00000 -0.39088 0.54852 -0.01778 -1.28617 37 3PX 0.11344 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.60817 -0.30475 0.21194 0.19942 39 3PZ 0.00000 0.14096 -0.21952 -0.17155 -0.21458 40 4XX 0.00000 -0.52928 0.29736 0.02759 0.62977 41 4YY 0.00000 0.28428 0.15179 -0.38259 -0.38422 42 4ZZ 0.00000 0.16847 -0.36194 0.46215 -0.22751 43 4XY 0.03785 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.68758 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.22193 0.32298 0.20452 -0.41521 46 4 H 1S 0.00000 -0.41769 -0.20537 0.06965 0.56098 47 2S 0.00000 -0.16226 0.20296 -0.02572 -0.04411 48 5 H 1S 0.00000 -0.04070 0.26105 -0.40040 0.21790 49 2S 0.00000 0.08095 -0.20294 0.10894 0.05641 50 6 H 1S 0.00000 -0.39589 -0.56719 0.00000 0.00000 51 2S 0.00000 0.23086 -0.30176 0.00000 0.00000 52 7 H 1S 0.00000 -0.04070 0.26105 0.40040 -0.21790 53 2S 0.00000 0.08095 -0.20294 -0.10894 -0.05641 54 8 H 1S 0.00000 -0.41769 -0.20537 -0.06965 -0.56098 55 2S 0.00000 -0.16226 0.20296 0.02572 0.04411 46 47 48 49 50 (A1)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 1.93672 1.95112 2.02716 2.14381 2.27191 1 1 C 1S 0.00513 0.00000 -0.04036 0.00000 0.06428 2 2S 0.01182 0.00000 -0.24132 0.00000 -0.02325 3 2PX 0.00000 0.03731 0.00000 0.07904 0.00000 4 2PY -0.01061 0.00000 -0.01811 0.00000 -0.31542 5 2PZ 0.03895 0.00000 -0.01680 0.00000 -0.15943 6 3S -0.43745 0.00000 0.81545 0.00000 -1.96419 7 3PX 0.00000 0.24792 0.00000 0.13765 0.00000 8 3PY 0.13279 0.00000 0.85254 0.00000 -0.77178 9 3PZ 0.27924 0.00000 -0.20441 0.00000 -0.38485 10 4XX 0.17517 0.00000 -0.44174 0.00000 0.53122 11 4YY 0.32437 0.00000 -0.13716 0.00000 -0.61550 12 4ZZ -0.53727 0.00000 0.49196 0.00000 0.20555 13 4XY 0.00000 0.60472 0.00000 0.47226 0.00000 14 4XZ 0.00000 0.18048 0.00000 0.38438 0.00000 15 4YZ 0.47846 0.00000 0.57833 0.00000 -0.23317 16 2 C 1S -0.01947 0.00000 0.00000 0.00000 -0.10665 17 2S -0.62183 0.00000 0.00000 0.00000 -0.06234 18 2PX 0.00000 -0.09531 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.55140 0.00000 0.00000 20 2PZ 0.37228 0.00000 0.00000 0.00000 -0.32713 21 3S 0.65771 0.00000 0.00000 0.00000 3.41629 22 3PX 0.00000 -0.44815 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.20134 0.00000 0.00000 24 3PZ -0.34799 0.00000 0.00000 0.00000 -1.15854 25 4XX -0.46198 0.00000 0.00000 0.00000 -0.92776 26 4YY 0.04217 0.00000 0.00000 0.00000 0.45957 27 4ZZ 0.22089 0.00000 0.00000 0.00000 0.47345 28 4XY 0.00000 0.00000 0.00000 0.94843 0.00000 29 4XZ 0.00000 0.79589 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.08975 0.00000 0.00000 31 3 C 1S 0.00513 0.00000 0.04036 0.00000 0.06428 32 2S 0.01182 0.00000 0.24132 0.00000 -0.02325 33 2PX 0.00000 0.03731 0.00000 -0.07904 0.00000 34 2PY 0.01061 0.00000 -0.01811 0.00000 0.31542 35 2PZ 0.03895 0.00000 0.01680 0.00000 -0.15943 36 3S -0.43745 0.00000 -0.81545 0.00000 -1.96419 37 3PX 0.00000 0.24792 0.00000 -0.13765 0.00000 38 3PY -0.13279 0.00000 0.85254 0.00000 0.77178 39 3PZ 0.27924 0.00000 0.20441 0.00000 -0.38485 40 4XX 0.17517 0.00000 0.44174 0.00000 0.53122 41 4YY 0.32437 0.00000 0.13716 0.00000 -0.61550 42 4ZZ -0.53727 0.00000 -0.49196 0.00000 0.20555 43 4XY 0.00000 -0.60472 0.00000 0.47226 0.00000 44 4XZ 0.00000 0.18048 0.00000 -0.38438 0.00000 45 4YZ -0.47846 0.00000 0.57833 0.00000 0.23317 46 4 H 1S 0.16572 0.00000 -0.32814 0.00000 0.24618 47 2S 0.01851 0.00000 -0.17837 0.00000 -0.00681 48 5 H 1S 0.43708 0.00000 0.49316 0.00000 -0.02436 49 2S 0.04935 0.00000 -0.01572 0.00000 0.10857 50 6 H 1S -0.22501 0.00000 0.00000 0.00000 -0.36224 51 2S 0.06794 0.00000 0.00000 0.00000 0.28797 52 7 H 1S 0.43708 0.00000 -0.49316 0.00000 -0.02436 53 2S 0.04935 0.00000 0.01572 0.00000 0.10857 54 8 H 1S 0.16572 0.00000 0.32814 0.00000 0.24618 55 2S 0.01851 0.00000 0.17837 0.00000 -0.00681 51 52 53 54 55 (B2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.50644 2.61325 3.79403 3.84090 4.09413 1 1 C 1S -0.04341 0.02210 -0.26194 -0.33814 0.19707 2 2S 0.16168 -0.15333 1.78541 2.09253 -1.22031 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.41433 -0.21941 0.05515 -0.09441 0.22069 5 2PZ 0.21471 -0.20105 0.02725 -0.03868 0.13961 6 3S 1.40552 -0.63782 0.53536 1.42736 -1.41563 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.60442 -0.39798 -0.21171 0.08287 -0.17555 9 3PZ 0.77761 0.05682 0.01651 -0.05660 -0.07174 10 4XX -0.27663 0.14141 -1.01581 -1.30209 0.71794 11 4YY 0.63457 0.29207 -1.02157 -1.39076 1.02497 12 4ZZ -0.33819 -0.42497 -1.02609 -1.31752 0.88601 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 0.41475 -0.58929 0.04400 -0.07122 0.19991 16 2 C 1S 0.00000 -0.05263 -0.28767 0.00000 -0.38643 17 2S 0.00000 0.17031 1.84313 0.00000 2.30530 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.63983 0.00000 0.00000 -0.30384 0.00000 20 2PZ 0.00000 -0.14077 -0.06271 0.00000 0.24355 21 3S 0.00000 1.22789 0.84438 0.00000 2.30226 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 1.76121 0.00000 0.00000 0.21987 0.00000 24 3PZ 0.00000 -0.59489 -0.21002 0.00000 -0.23348 25 4XX 0.00000 -0.30258 -1.12096 0.00000 -1.42407 26 4YY 0.00000 1.00740 -0.97521 0.00000 -1.92694 27 4ZZ 0.00000 -0.82902 -1.05420 0.00000 -1.59528 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 -1.19758 0.00000 0.00000 0.24091 0.00000 31 3 C 1S 0.04341 0.02210 -0.26194 0.33814 0.19707 32 2S -0.16168 -0.15333 1.78541 -2.09253 -1.22031 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.41433 0.21941 -0.05515 -0.09441 -0.22069 35 2PZ -0.21471 -0.20105 0.02725 0.03868 0.13961 36 3S -1.40552 -0.63782 0.53536 -1.42736 -1.41563 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.60442 0.39798 0.21171 0.08287 0.17555 39 3PZ -0.77761 0.05682 0.01651 0.05660 -0.07174 40 4XX 0.27663 0.14141 -1.01581 1.30209 0.71794 41 4YY -0.63457 0.29207 -1.02157 1.39076 1.02497 42 4ZZ 0.33819 -0.42497 -1.02609 1.31752 0.88601 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 0.41475 0.58929 -0.04400 -0.07122 -0.19991 46 4 H 1S 0.13100 -0.29445 0.11077 -0.12098 -0.05389 47 2S -0.02508 0.03294 -0.28991 0.28016 0.21833 48 5 H 1S -0.18557 0.24946 0.12346 -0.09904 -0.06108 49 2S -0.17025 0.02626 -0.17787 0.37390 0.23156 50 6 H 1S 0.00000 0.41038 0.13563 0.00000 0.11605 51 2S 0.00000 -0.07090 -0.14105 0.00000 -0.35634 52 7 H 1S 0.18557 0.24946 0.12346 0.09904 -0.06108 53 2S 0.17025 0.02626 -0.17787 -0.37390 0.23156 54 8 H 1S -0.13100 -0.29445 0.11077 0.12098 -0.05389 55 2S 0.02508 0.03294 -0.28991 -0.28016 0.21833 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05612 2 2S -0.07831 0.36695 3 2PX 0.00000 0.00000 0.17788 4 2PY 0.00396 -0.00398 0.00000 0.47752 5 2PZ 0.00229 -0.00002 0.00000 -0.01046 0.47605 6 3S -0.18062 0.32170 0.00000 -0.03806 -0.03707 7 3PX 0.00000 0.00000 0.10760 0.00000 0.00000 8 3PY 0.00310 -0.00904 0.00000 0.17529 -0.04255 9 3PZ 0.00320 -0.00659 0.00000 -0.02622 0.19245 10 4XX -0.01113 -0.01771 0.00000 0.00060 0.00077 11 4YY -0.01967 0.00210 0.00000 -0.00700 0.01821 12 4ZZ -0.02114 0.00435 0.00000 -0.00208 -0.02367 13 4XY 0.00000 0.00000 0.00981 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00432 0.00000 0.00000 15 4YZ 0.00179 -0.00319 0.00000 0.02174 -0.00084 16 2 C 1S 0.01678 -0.03425 0.00000 -0.07026 -0.04200 17 2S -0.03398 0.06311 0.00000 0.14457 0.08680 18 2PX 0.00000 0.00000 0.23976 0.00000 0.00000 19 2PY 0.07011 -0.14959 0.00000 -0.24214 -0.15284 20 2PZ 0.04227 -0.09012 0.00000 -0.15095 -0.07128 21 3S 0.00777 -0.00510 0.00000 0.10317 0.07663 22 3PX 0.00000 0.00000 0.14059 0.00000 0.00000 23 3PY 0.00776 -0.02459 0.00000 -0.06104 -0.04166 24 3PZ 0.00636 -0.01786 0.00000 -0.03451 -0.04809 25 4XX 0.00185 -0.00402 0.00000 -0.00570 -0.00347 26 4YY -0.00420 0.00717 0.00000 -0.00542 0.01057 27 4ZZ 0.00085 -0.00341 0.00000 0.00011 -0.01328 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00959 0.00000 0.00000 30 4YZ -0.00547 0.01120 0.00000 0.01431 -0.00161 31 3 C 1S -0.00448 0.01034 0.00000 0.01704 -0.00296 32 2S 0.01034 -0.02568 0.00000 -0.04315 0.00957 33 2PX 0.00000 0.00000 0.17788 0.00000 0.00000 34 2PY -0.01704 0.04315 0.00000 0.05831 0.00613 35 2PZ -0.00296 0.00957 0.00000 -0.00613 -0.01425 36 3S 0.00908 -0.01905 0.00000 -0.06406 0.01704 37 3PX 0.00000 0.00000 0.10760 0.00000 0.00000 38 3PY -0.00567 0.01247 0.00000 0.03019 0.01417 39 3PZ -0.00229 0.00622 0.00000 -0.01298 -0.00690 40 4XX -0.00027 0.00043 0.00000 0.00016 0.00046 41 4YY -0.00256 0.00609 0.00000 0.01327 0.00312 42 4ZZ 0.00169 -0.00376 0.00000 -0.00626 -0.00247 43 4XY 0.00000 0.00000 -0.00981 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00432 0.00000 0.00000 45 4YZ -0.00132 0.00306 0.00000 0.00426 0.00025 46 4 H 1S -0.01017 0.02512 0.00000 0.03587 0.00735 47 2S -0.01062 0.02625 0.00000 0.05019 -0.00056 48 5 H 1S 0.00853 -0.02148 0.00000 -0.02720 0.00110 49 2S 0.00544 -0.01389 0.00000 -0.02686 -0.01609 50 6 H 1S 0.01289 -0.03183 0.00000 -0.02584 -0.03781 51 2S 0.01191 -0.02766 0.00000 -0.03536 -0.05195 52 7 H 1S -0.06171 0.12354 0.00000 0.00119 -0.27937 53 2S -0.00636 0.02010 0.00000 -0.00017 -0.16738 54 8 H 1S -0.06180 0.12582 0.00000 -0.24757 0.13373 55 2S -0.00750 0.02344 0.00000 -0.14029 0.07083 6 7 8 9 10 6 3S 0.29773 7 3PX 0.00000 0.06509 8 3PY -0.01662 0.00000 0.06836 9 3PZ -0.01743 0.00000 -0.02457 0.07974 10 4XX -0.01456 0.00000 0.00055 0.00070 0.00098 11 4YY 0.00141 0.00000 -0.00438 0.00731 0.00002 12 4ZZ 0.00667 0.00000 0.00115 -0.00961 -0.00011 13 4XY 0.00000 0.00593 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00261 0.00000 0.00000 0.00000 15 4YZ -0.00485 0.00000 0.00798 -0.00148 0.00014 16 2 C 1S 0.00249 0.00000 -0.01278 -0.00555 0.00200 17 2S 0.01212 0.00000 0.03548 0.01400 -0.00425 18 2PX 0.00000 0.14503 0.00000 0.00000 0.00000 19 2PY -0.11360 0.00000 -0.08023 -0.05411 0.00573 20 2PZ -0.07446 0.00000 -0.04678 -0.02380 0.00353 21 3S -0.04211 0.00000 0.02322 0.01502 -0.00080 22 3PX 0.00000 0.08505 0.00000 0.00000 0.00000 23 3PY -0.01658 0.00000 -0.02046 -0.01519 0.00088 24 3PZ -0.01692 0.00000 -0.00814 -0.02021 0.00032 25 4XX -0.00179 0.00000 -0.00138 -0.00050 0.00025 26 4YY 0.00710 0.00000 -0.00300 0.00480 -0.00025 27 4ZZ -0.00347 0.00000 0.00125 -0.00580 0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00580 0.00000 0.00000 0.00000 30 4YZ 0.00979 0.00000 0.00525 -0.00117 -0.00044 31 3 C 1S 0.00908 0.00000 0.00567 -0.00229 -0.00027 32 2S -0.01905 0.00000 -0.01247 0.00622 0.00043 33 2PX 0.00000 0.10760 0.00000 0.00000 0.00000 34 2PY 0.06406 0.00000 0.03019 0.01298 -0.00016 35 2PZ 0.01704 0.00000 -0.01417 -0.00690 0.00046 36 3S -0.00862 0.00000 -0.01904 0.01219 0.00037 37 3PX 0.00000 0.06509 0.00000 0.00000 0.00000 38 3PY 0.01904 0.00000 0.01227 0.00889 0.00017 39 3PZ 0.01219 0.00000 -0.00889 -0.00173 0.00022 40 4XX 0.00037 0.00000 -0.00017 0.00022 0.00002 41 4YY 0.00495 0.00000 0.00414 0.00071 -0.00021 42 4ZZ -0.00343 0.00000 -0.00138 -0.00074 0.00009 43 4XY 0.00000 -0.00593 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00261 0.00000 0.00000 0.00000 45 4YZ 0.00435 0.00000 0.00207 0.00073 -0.00003 46 4 H 1S 0.03782 0.00000 0.01509 0.00797 -0.00017 47 2S 0.03041 0.00000 0.01934 0.00119 -0.00054 48 5 H 1S -0.02197 0.00000 -0.00100 0.00231 0.00012 49 2S -0.01346 0.00000 -0.00382 -0.00541 0.00012 50 6 H 1S -0.04088 0.00000 -0.00812 -0.02070 0.00049 51 2S -0.02499 0.00000 -0.00783 -0.02134 0.00080 52 7 H 1S 0.13155 0.00000 0.02089 -0.11515 -0.00619 53 2S 0.02992 0.00000 0.01375 -0.06807 -0.00129 54 8 H 1S 0.11950 0.00000 -0.10421 0.06281 -0.00586 55 2S 0.02424 0.00000 -0.05790 0.03403 -0.00123 11 12 13 14 15 11 4YY 0.00150 12 4ZZ -0.00099 0.00179 13 4XY 0.00000 0.00000 0.00054 14 4XZ 0.00000 0.00000 0.00024 0.00010 15 4YZ -0.00051 0.00011 0.00000 0.00000 0.00121 16 2 C 1S -0.00392 0.00034 0.00000 0.00000 -0.00536 17 2S 0.00647 -0.00228 0.00000 0.00000 0.01022 18 2PX 0.00000 0.00000 0.01322 0.00582 0.00000 19 2PY 0.00490 0.00187 0.00000 0.00000 -0.01091 20 2PZ -0.01165 0.01428 0.00000 0.00000 0.00180 21 3S 0.00326 -0.00119 0.00000 0.00000 0.00933 22 3PX 0.00000 0.00000 0.00775 0.00341 0.00000 23 3PY 0.00113 0.00093 0.00000 0.00000 -0.00282 24 3PZ -0.00463 0.00661 0.00000 0.00000 0.00179 25 4XX -0.00028 0.00006 0.00000 0.00000 -0.00041 26 4YY 0.00069 -0.00069 0.00000 0.00000 -0.00054 27 4ZZ -0.00086 0.00118 0.00000 0.00000 0.00045 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00053 -0.00023 0.00000 30 4YZ -0.00062 0.00040 0.00000 0.00000 0.00064 31 3 C 1S -0.00256 0.00169 0.00000 0.00000 0.00132 32 2S 0.00609 -0.00376 0.00000 0.00000 -0.00306 33 2PX 0.00000 0.00000 0.00981 0.00432 0.00000 34 2PY -0.01327 0.00626 0.00000 0.00000 0.00426 35 2PZ 0.00312 -0.00247 0.00000 0.00000 -0.00025 36 3S 0.00495 -0.00343 0.00000 0.00000 -0.00435 37 3PX 0.00000 0.00000 0.00593 0.00261 0.00000 38 3PY -0.00414 0.00138 0.00000 0.00000 0.00207 39 3PZ 0.00071 -0.00074 0.00000 0.00000 -0.00073 40 4XX -0.00021 0.00009 0.00000 0.00000 0.00003 41 4YY 0.00010 -0.00033 0.00000 0.00000 0.00048 42 4ZZ -0.00033 0.00049 0.00000 0.00000 -0.00006 43 4XY 0.00000 0.00000 -0.00054 -0.00024 0.00000 44 4XZ 0.00000 0.00000 0.00024 0.00010 0.00000 45 4YZ -0.00048 0.00006 0.00000 0.00000 0.00006 46 4 H 1S -0.00360 0.00057 0.00000 0.00000 0.00163 47 2S -0.00306 0.00075 0.00000 0.00000 0.00215 48 5 H 1S -0.00042 0.00130 0.00000 0.00000 -0.00104 49 2S -0.00190 0.00273 0.00000 0.00000 -0.00038 50 6 H 1S -0.00561 0.00894 0.00000 0.00000 0.00526 51 2S -0.00508 0.00673 0.00000 0.00000 0.00181 52 7 H 1S -0.01049 0.01660 0.00000 0.00000 -0.00018 53 2S -0.00765 0.01005 0.00000 0.00000 0.00088 54 8 H 1S 0.01048 -0.00432 0.00000 0.00000 -0.01287 55 2S 0.00619 -0.00352 0.00000 0.00000 -0.00721 16 17 18 19 20 16 2 C 1S 2.05253 17 2S -0.06526 0.33493 18 2PX 0.00000 0.00000 0.32316 19 2PY 0.00000 0.00000 0.00000 0.41114 20 2PZ -0.00957 0.01165 0.00000 0.00000 0.44951 21 3S -0.15831 0.25649 0.00000 0.00000 0.08697 22 3PX 0.00000 0.00000 0.18950 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09635 0.00000 24 3PZ -0.01190 0.03297 0.00000 0.00000 0.16310 25 4XX -0.01186 -0.01565 0.00000 0.00000 -0.00064 26 4YY -0.01646 -0.00407 0.00000 0.00000 -0.01194 27 4ZZ -0.02096 0.00372 0.00000 0.00000 0.02073 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01293 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01909 0.00000 31 3 C 1S 0.01678 -0.03398 0.00000 -0.07011 0.04227 32 2S -0.03425 0.06311 0.00000 0.14959 -0.09012 33 2PX 0.00000 0.00000 0.23976 0.00000 0.00000 34 2PY 0.07026 -0.14457 0.00000 -0.24214 0.15095 35 2PZ -0.04200 0.08680 0.00000 0.15284 -0.07128 36 3S 0.00249 0.01212 0.00000 0.11360 -0.07446 37 3PX 0.00000 0.00000 0.14503 0.00000 0.00000 38 3PY 0.01278 -0.03548 0.00000 -0.08023 0.04678 39 3PZ -0.00555 0.01400 0.00000 0.05411 -0.02380 40 4XX 0.00200 -0.00425 0.00000 -0.00573 0.00353 41 4YY -0.00392 0.00647 0.00000 -0.00490 -0.01165 42 4ZZ 0.00034 -0.00228 0.00000 -0.00187 0.01428 43 4XY 0.00000 0.00000 -0.01322 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00582 0.00000 0.00000 45 4YZ 0.00536 -0.01022 0.00000 -0.01091 -0.00180 46 4 H 1S 0.01204 -0.02699 0.00000 -0.04552 0.00149 47 2S 0.00969 -0.01979 0.00000 -0.05973 -0.00491 48 5 H 1S 0.01106 -0.02642 0.00000 -0.02740 0.04080 49 2S 0.00916 -0.02210 0.00000 -0.02549 0.06748 50 6 H 1S -0.06360 0.12354 0.00000 0.00000 0.27094 51 2S -0.01011 0.02365 0.00000 0.00000 0.16833 52 7 H 1S 0.01106 -0.02642 0.00000 0.02740 0.04080 53 2S 0.00916 -0.02210 0.00000 0.02549 0.06748 54 8 H 1S 0.01204 -0.02699 0.00000 0.04552 0.00149 55 2S 0.00969 -0.01979 0.00000 0.05973 -0.00491 21 22 23 24 25 21 3S 0.22778 22 3PX 0.00000 0.11112 23 3PY 0.00000 0.00000 0.02341 24 3PZ 0.04885 0.00000 0.00000 0.06641 25 4XX -0.01086 0.00000 0.00000 -0.00166 0.00085 26 4YY -0.00501 0.00000 0.00000 -0.00582 0.00028 27 4ZZ 0.00668 0.00000 0.00000 0.00946 -0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00758 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00410 0.00000 0.00000 31 3 C 1S 0.00777 0.00000 -0.00776 0.00636 0.00185 32 2S -0.00510 0.00000 0.02459 -0.01786 -0.00402 33 2PX 0.00000 0.14059 0.00000 0.00000 0.00000 34 2PY -0.10317 0.00000 -0.06104 0.03451 0.00570 35 2PZ 0.07663 0.00000 0.04166 -0.04809 -0.00347 36 3S -0.04211 0.00000 0.01658 -0.01692 -0.00179 37 3PX 0.00000 0.08505 0.00000 0.00000 0.00000 38 3PY -0.02322 0.00000 -0.02046 0.00814 0.00138 39 3PZ 0.01502 0.00000 0.01519 -0.02021 -0.00050 40 4XX -0.00080 0.00000 -0.00088 0.00032 0.00025 41 4YY 0.00326 0.00000 -0.00113 -0.00463 -0.00028 42 4ZZ -0.00119 0.00000 -0.00093 0.00661 0.00006 43 4XY 0.00000 -0.00775 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00341 0.00000 0.00000 0.00000 45 4YZ -0.00933 0.00000 -0.00282 -0.00179 0.00041 46 4 H 1S -0.03679 0.00000 -0.01494 -0.01019 0.00054 47 2S -0.02073 0.00000 -0.01503 -0.00827 0.00066 48 5 H 1S -0.03998 0.00000 -0.01344 0.03336 0.00051 49 2S -0.01658 0.00000 -0.00838 0.03423 0.00073 50 6 H 1S 0.14106 0.00000 0.00000 0.11220 -0.00558 51 2S 0.04451 0.00000 0.00000 0.06731 -0.00116 52 7 H 1S -0.03998 0.00000 0.01344 0.03336 0.00051 53 2S -0.01658 0.00000 0.00838 0.03423 0.00073 54 8 H 1S -0.03679 0.00000 0.01494 -0.01019 0.00054 55 2S -0.02073 0.00000 0.01503 -0.00827 0.00066 26 27 28 29 30 26 4YY 0.00130 27 4ZZ -0.00103 0.00183 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 31 3 C 1S -0.00420 0.00085 0.00000 0.00000 0.00547 32 2S 0.00717 -0.00341 0.00000 0.00000 -0.01120 33 2PX 0.00000 0.00000 0.00000 -0.00959 0.00000 34 2PY 0.00542 -0.00011 0.00000 0.00000 0.01431 35 2PZ 0.01057 -0.01328 0.00000 0.00000 0.00161 36 3S 0.00710 -0.00347 0.00000 0.00000 -0.00979 37 3PX 0.00000 0.00000 0.00000 -0.00580 0.00000 38 3PY 0.00300 -0.00125 0.00000 0.00000 0.00525 39 3PZ 0.00480 -0.00580 0.00000 0.00000 0.00117 40 4XX -0.00025 0.00006 0.00000 0.00000 0.00044 41 4YY 0.00069 -0.00086 0.00000 0.00000 0.00062 42 4ZZ -0.00069 0.00118 0.00000 0.00000 -0.00040 43 4XY 0.00000 0.00000 0.00000 0.00053 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00023 0.00000 45 4YZ 0.00054 -0.00045 0.00000 0.00000 0.00064 46 4 H 1S 0.00857 -0.00579 0.00000 0.00000 0.00469 47 2S 0.00387 -0.00312 0.00000 0.00000 0.00498 48 5 H 1S -0.00452 0.00809 0.00000 0.00000 -0.00524 49 2S -0.00464 0.00692 0.00000 0.00000 -0.00194 50 6 H 1S -0.00969 0.01548 0.00000 0.00000 0.00000 51 2S -0.00623 0.00972 0.00000 0.00000 0.00000 52 7 H 1S -0.00452 0.00809 0.00000 0.00000 0.00524 53 2S -0.00464 0.00692 0.00000 0.00000 0.00194 54 8 H 1S 0.00857 -0.00579 0.00000 0.00000 -0.00469 55 2S 0.00387 -0.00312 0.00000 0.00000 -0.00498 31 32 33 34 35 31 3 C 1S 2.05612 32 2S -0.07831 0.36695 33 2PX 0.00000 0.00000 0.17788 34 2PY -0.00396 0.00398 0.00000 0.47752 35 2PZ 0.00229 -0.00002 0.00000 0.01046 0.47605 36 3S -0.18062 0.32170 0.00000 0.03806 -0.03707 37 3PX 0.00000 0.00000 0.10760 0.00000 0.00000 38 3PY -0.00310 0.00904 0.00000 0.17529 0.04255 39 3PZ 0.00320 -0.00659 0.00000 0.02622 0.19245 40 4XX -0.01113 -0.01771 0.00000 -0.00060 0.00077 41 4YY -0.01967 0.00210 0.00000 0.00700 0.01821 42 4ZZ -0.02114 0.00435 0.00000 0.00208 -0.02367 43 4XY 0.00000 0.00000 -0.00981 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00432 0.00000 0.00000 45 4YZ -0.00179 0.00319 0.00000 0.02174 0.00084 46 4 H 1S -0.06180 0.12582 0.00000 0.24757 0.13373 47 2S -0.00750 0.02344 0.00000 0.14029 0.07083 48 5 H 1S -0.06171 0.12354 0.00000 -0.00119 -0.27937 49 2S -0.00636 0.02010 0.00000 0.00017 -0.16738 50 6 H 1S 0.01289 -0.03183 0.00000 0.02584 -0.03781 51 2S 0.01191 -0.02766 0.00000 0.03536 -0.05195 52 7 H 1S 0.00853 -0.02148 0.00000 0.02720 0.00110 53 2S 0.00544 -0.01389 0.00000 0.02686 -0.01609 54 8 H 1S -0.01017 0.02512 0.00000 -0.03587 0.00735 55 2S -0.01062 0.02625 0.00000 -0.05019 -0.00056 36 37 38 39 40 36 3S 0.29773 37 3PX 0.00000 0.06509 38 3PY 0.01662 0.00000 0.06836 39 3PZ -0.01743 0.00000 0.02457 0.07974 40 4XX -0.01456 0.00000 -0.00055 0.00070 0.00098 41 4YY 0.00141 0.00000 0.00438 0.00731 0.00002 42 4ZZ 0.00667 0.00000 -0.00115 -0.00961 -0.00011 43 4XY 0.00000 -0.00593 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00261 0.00000 0.00000 0.00000 45 4YZ 0.00485 0.00000 0.00798 0.00148 -0.00014 46 4 H 1S 0.11950 0.00000 0.10421 0.06281 -0.00586 47 2S 0.02424 0.00000 0.05790 0.03403 -0.00123 48 5 H 1S 0.13155 0.00000 -0.02089 -0.11515 -0.00619 49 2S 0.02992 0.00000 -0.01375 -0.06807 -0.00129 50 6 H 1S -0.04088 0.00000 0.00812 -0.02070 0.00049 51 2S -0.02499 0.00000 0.00783 -0.02134 0.00080 52 7 H 1S -0.02197 0.00000 0.00100 0.00231 0.00012 53 2S -0.01346 0.00000 0.00382 -0.00541 0.00012 54 8 H 1S 0.03782 0.00000 -0.01509 0.00797 -0.00017 55 2S 0.03041 0.00000 -0.01934 0.00119 -0.00054 41 42 43 44 45 41 4YY 0.00150 42 4ZZ -0.00099 0.00179 43 4XY 0.00000 0.00000 0.00054 44 4XZ 0.00000 0.00000 -0.00024 0.00010 45 4YZ 0.00051 -0.00011 0.00000 0.00000 0.00121 46 4 H 1S 0.01048 -0.00432 0.00000 0.00000 0.01287 47 2S 0.00619 -0.00352 0.00000 0.00000 0.00721 48 5 H 1S -0.01049 0.01660 0.00000 0.00000 0.00018 49 2S -0.00765 0.01005 0.00000 0.00000 -0.00088 50 6 H 1S -0.00561 0.00894 0.00000 0.00000 -0.00526 51 2S -0.00508 0.00673 0.00000 0.00000 -0.00181 52 7 H 1S -0.00042 0.00130 0.00000 0.00000 0.00104 53 2S -0.00190 0.00273 0.00000 0.00000 0.00038 54 8 H 1S -0.00360 0.00057 0.00000 0.00000 -0.00163 55 2S -0.00306 0.00075 0.00000 0.00000 -0.00215 46 47 48 49 50 46 4 H 1S 0.20735 47 2S 0.10146 0.05654 48 5 H 1S -0.03577 -0.03524 0.20843 49 2S -0.04157 -0.02676 0.10881 0.06624 50 6 H 1S -0.02205 -0.01628 0.03013 0.04189 0.20813 51 2S -0.01445 -0.00961 0.03247 0.03532 0.11235 52 7 H 1S 0.00589 0.01040 -0.00252 0.01068 0.03013 53 2S 0.00147 0.00333 0.01068 0.01616 0.04189 54 8 H 1S -0.01381 -0.02092 0.00589 0.00147 -0.02205 55 2S -0.02092 -0.02152 0.01040 0.00333 -0.01628 51 52 53 54 55 51 2S 0.06890 52 7 H 1S 0.03247 0.20843 53 2S 0.03532 0.10881 0.06624 54 8 H 1S -0.01445 -0.03577 -0.04157 0.20735 55 2S -0.00961 -0.03524 -0.02676 0.10146 0.05654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05612 2 2S -0.01715 0.36695 3 2PX 0.00000 0.00000 0.17788 4 2PY 0.00000 0.00000 0.00000 0.47752 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47605 6 3S -0.03328 0.26131 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06131 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09987 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10965 10 4XX -0.00088 -0.01257 0.00000 0.00000 0.00000 11 4YY -0.00156 0.00149 0.00000 0.00000 0.00000 12 4ZZ -0.00167 0.00309 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 -0.00056 0.00000 -0.00221 -0.00078 17 2S -0.00055 0.01165 0.00000 0.03256 0.01158 18 2PX 0.00000 0.00000 0.02480 0.00000 0.00000 19 2PY -0.00220 0.03369 0.00000 0.05072 0.02832 20 2PZ -0.00079 0.01202 0.00000 0.02797 0.00045 21 3S 0.00047 -0.00175 0.00000 0.02203 0.00969 22 3PX 0.00000 0.00000 0.03247 0.00000 0.00000 23 3PY -0.00084 0.01167 0.00000 0.00472 0.00760 24 3PZ -0.00041 0.00502 0.00000 0.00630 -0.00591 25 4XX 0.00000 -0.00033 0.00000 -0.00063 -0.00023 26 4YY -0.00013 0.00180 0.00000 -0.00129 0.00252 27 4ZZ 0.00001 -0.00048 0.00000 0.00002 -0.00039 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00081 0.00000 0.00000 30 4YZ -0.00018 0.00194 0.00000 0.00308 -0.00006 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 0.00000 -0.00049 0.00000 33 2PX 0.00000 0.00000 0.00041 0.00000 0.00000 34 2PY 0.00000 -0.00049 0.00000 -0.00136 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00006 -0.00119 0.00000 -0.00470 0.00000 37 3PX 0.00000 0.00000 0.00427 0.00000 0.00000 38 3PY 0.00014 -0.00217 0.00000 -0.00515 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00006 0.00000 0.00032 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00003 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00014 0.00000 0.00040 0.00000 48 5 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 49 2S 0.00002 -0.00053 0.00000 -0.00117 0.00032 50 6 H 1S 0.00000 -0.00023 0.00000 -0.00022 -0.00049 51 2S 0.00016 -0.00292 0.00000 -0.00216 -0.00477 52 7 H 1S -0.00202 0.03385 0.00000 -0.00001 0.10327 53 2S -0.00059 0.00957 0.00000 0.00000 0.04448 54 8 H 1S -0.00203 0.03452 0.00000 0.08106 0.02306 55 2S -0.00069 0.01117 0.00000 0.03299 0.00877 6 7 8 9 10 6 3S 0.29773 7 3PX 0.00000 0.06509 8 3PY 0.00000 0.00000 0.06836 9 3PZ 0.00000 0.00000 0.00000 0.07974 10 4XX -0.00917 0.00000 0.00000 0.00000 0.00098 11 4YY 0.00089 0.00000 0.00000 0.00000 0.00001 12 4ZZ 0.00420 0.00000 0.00000 0.00000 -0.00004 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 0.00015 0.00000 -0.00138 -0.00035 0.00000 17 2S 0.00415 0.00000 0.01684 0.00394 -0.00035 18 2PX 0.00000 0.03350 0.00000 0.00000 0.00000 19 2PY 0.02426 0.00000 0.00620 0.00988 -0.00064 20 2PZ 0.00942 0.00000 0.00854 -0.00292 -0.00023 21 3S -0.02365 0.00000 0.01205 0.00462 -0.00020 22 3PX 0.00000 0.04775 0.00000 0.00000 0.00000 23 3PY 0.00861 0.00000 -0.00167 0.00432 -0.00033 24 3PZ 0.00520 0.00000 0.00231 -0.00794 -0.00007 25 4XX -0.00044 0.00000 -0.00051 -0.00011 0.00002 26 4YY 0.00224 0.00000 -0.00097 0.00137 -0.00003 27 4ZZ -0.00093 0.00000 0.00051 -0.00087 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00047 0.00000 0.00000 0.00000 30 4YZ 0.00073 0.00000 0.00017 0.00008 -0.00004 31 3 C 1S 0.00006 0.00000 0.00014 0.00000 0.00000 32 2S -0.00119 0.00000 -0.00217 0.00000 0.00000 33 2PX 0.00000 0.00427 0.00000 0.00000 0.00000 34 2PY -0.00470 0.00000 -0.00515 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 36 3S -0.00156 0.00000 -0.00637 0.00000 0.00001 37 3PX 0.00000 0.01178 0.00000 0.00000 0.00000 38 3PY -0.00637 0.00000 -0.00537 0.00000 -0.00002 39 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 40 4XX 0.00001 0.00000 -0.00002 0.00000 0.00000 41 4YY 0.00041 0.00000 0.00084 0.00000 0.00000 42 4ZZ -0.00013 0.00000 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00025 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 -0.00003 0.00000 46 4 H 1S 0.00010 0.00000 0.00017 0.00001 0.00000 47 2S 0.00104 0.00000 0.00168 0.00002 0.00000 48 5 H 1S -0.00051 0.00000 -0.00007 -0.00007 0.00000 49 2S -0.00175 0.00000 -0.00090 0.00058 0.00000 50 6 H 1S -0.00290 0.00000 -0.00086 -0.00328 0.00000 51 2S -0.00639 0.00000 -0.00181 -0.00742 0.00005 52 7 H 1S 0.04962 0.00000 -0.00015 0.05930 -0.00073 53 2S 0.02108 0.00000 -0.00011 0.03965 -0.00045 54 8 H 1S 0.04511 0.00000 0.04750 0.01507 -0.00069 55 2S 0.01709 0.00000 0.02984 0.00923 -0.00043 11 12 13 14 15 11 4YY 0.00150 12 4ZZ -0.00033 0.00179 13 4XY 0.00000 0.00000 0.00054 14 4XZ 0.00000 0.00000 0.00000 0.00010 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 16 2 C 1S -0.00013 0.00000 0.00000 0.00000 -0.00017 17 2S 0.00163 -0.00032 0.00000 0.00000 0.00177 18 2PX 0.00000 0.00000 0.00188 0.00049 0.00000 19 2PY -0.00117 -0.00040 0.00000 0.00000 0.00235 20 2PZ 0.00278 -0.00042 0.00000 0.00000 -0.00006 21 3S 0.00103 -0.00032 0.00000 0.00000 0.00069 22 3PX 0.00000 0.00000 0.00105 0.00027 0.00000 23 3PY -0.00037 -0.00038 0.00000 0.00000 0.00009 24 3PZ 0.00132 -0.00099 0.00000 0.00000 0.00012 25 4XX -0.00003 0.00000 0.00000 0.00000 -0.00004 26 4YY 0.00017 -0.00018 0.00000 0.00000 -0.00015 27 4ZZ -0.00023 0.00006 0.00000 0.00000 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00008 0.00001 0.00000 30 4YZ -0.00017 0.00002 0.00000 0.00000 0.00005 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00006 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00032 -0.00002 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00013 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00025 0.00000 0.00000 38 3PY 0.00084 -0.00016 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00009 0.00008 0.00000 0.00000 0.00001 50 6 H 1S -0.00003 0.00010 0.00000 0.00000 0.00006 51 2S -0.00044 0.00074 0.00000 0.00000 0.00009 52 7 H 1S -0.00124 0.00758 0.00000 0.00000 0.00000 53 2S -0.00269 0.00434 0.00000 0.00000 0.00000 54 8 H 1S 0.00402 -0.00083 0.00000 0.00000 0.00312 55 2S 0.00257 -0.00130 0.00000 0.00000 0.00041 16 17 18 19 20 16 2 C 1S 2.05253 17 2S -0.01430 0.33493 18 2PX 0.00000 0.00000 0.32316 19 2PY 0.00000 0.00000 0.00000 0.41114 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.44951 21 3S -0.02917 0.20834 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10797 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05489 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09293 25 4XX -0.00094 -0.01112 0.00000 0.00000 0.00000 26 4YY -0.00130 -0.00289 0.00000 0.00000 0.00000 27 4ZZ -0.00166 0.00264 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 -0.00055 0.00000 -0.00220 -0.00079 32 2S -0.00056 0.01165 0.00000 0.03369 0.01202 33 2PX 0.00000 0.00000 0.02480 0.00000 0.00000 34 2PY -0.00221 0.03256 0.00000 0.05072 0.02797 35 2PZ -0.00078 0.01158 0.00000 0.02832 0.00045 36 3S 0.00015 0.00415 0.00000 0.02426 0.00942 37 3PX 0.00000 0.00000 0.03350 0.00000 0.00000 38 3PY -0.00138 0.01684 0.00000 0.00620 0.00854 39 3PZ -0.00035 0.00394 0.00000 0.00988 -0.00292 40 4XX 0.00000 -0.00035 0.00000 -0.00064 -0.00023 41 4YY -0.00013 0.00163 0.00000 -0.00117 0.00278 42 4ZZ 0.00000 -0.00032 0.00000 -0.00040 -0.00042 43 4XY 0.00000 0.00000 0.00188 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00049 0.00000 0.00000 45 4YZ -0.00017 0.00177 0.00000 0.00235 -0.00006 46 4 H 1S 0.00000 -0.00018 0.00000 -0.00067 0.00000 47 2S 0.00013 -0.00205 0.00000 -0.00644 0.00005 48 5 H 1S 0.00000 -0.00018 0.00000 -0.00023 -0.00051 49 2S 0.00012 -0.00229 0.00000 -0.00154 -0.00608 50 6 H 1S -0.00211 0.03408 0.00000 0.00000 0.10065 51 2S -0.00094 0.01129 0.00000 0.00000 0.04474 52 7 H 1S 0.00000 -0.00018 0.00000 -0.00023 -0.00051 53 2S 0.00012 -0.00229 0.00000 -0.00154 -0.00608 54 8 H 1S 0.00000 -0.00018 0.00000 -0.00067 0.00000 55 2S 0.00013 -0.00205 0.00000 -0.00644 0.00005 21 22 23 24 25 21 3S 0.22778 22 3PX 0.00000 0.11112 23 3PY 0.00000 0.00000 0.02341 24 3PZ 0.00000 0.00000 0.00000 0.06641 25 4XX -0.00684 0.00000 0.00000 0.00000 0.00085 26 4YY -0.00315 0.00000 0.00000 0.00000 0.00009 27 4ZZ 0.00421 0.00000 0.00000 0.00000 -0.00001 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 0.00047 0.00000 -0.00084 -0.00041 0.00000 32 2S -0.00175 0.00000 0.01167 0.00502 -0.00033 33 2PX 0.00000 0.03247 0.00000 0.00000 0.00000 34 2PY 0.02203 0.00000 0.00472 0.00630 -0.00063 35 2PZ 0.00969 0.00000 0.00760 -0.00591 -0.00023 36 3S -0.02365 0.00000 0.00861 0.00520 -0.00044 37 3PX 0.00000 0.04775 0.00000 0.00000 0.00000 38 3PY 0.01205 0.00000 -0.00167 0.00231 -0.00051 39 3PZ 0.00462 0.00000 0.00432 -0.00794 -0.00011 40 4XX -0.00020 0.00000 -0.00033 -0.00007 0.00002 41 4YY 0.00103 0.00000 -0.00037 0.00132 -0.00003 42 4ZZ -0.00032 0.00000 -0.00038 -0.00099 0.00000 43 4XY 0.00000 0.00105 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00069 0.00000 0.00009 0.00012 -0.00004 46 4 H 1S -0.00255 0.00000 -0.00278 0.00017 0.00000 47 2S -0.00522 0.00000 -0.00619 0.00031 0.00004 48 5 H 1S -0.00278 0.00000 -0.00140 -0.00519 0.00000 49 2S -0.00418 0.00000 -0.00193 -0.01176 0.00005 50 6 H 1S 0.05338 0.00000 0.00000 0.05781 -0.00066 51 2S 0.03143 0.00000 0.00000 0.03918 -0.00041 52 7 H 1S -0.00278 0.00000 -0.00140 -0.00519 0.00000 53 2S -0.00418 0.00000 -0.00193 -0.01176 0.00005 54 8 H 1S -0.00255 0.00000 -0.00278 0.00017 0.00000 55 2S -0.00522 0.00000 -0.00619 0.00031 0.00004 26 27 28 29 30 26 4YY 0.00130 27 4ZZ -0.00034 0.00183 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 31 3 C 1S -0.00013 0.00001 0.00000 0.00000 -0.00018 32 2S 0.00180 -0.00048 0.00000 0.00000 0.00194 33 2PX 0.00000 0.00000 0.00000 0.00081 0.00000 34 2PY -0.00129 0.00002 0.00000 0.00000 0.00308 35 2PZ 0.00252 -0.00039 0.00000 0.00000 -0.00006 36 3S 0.00224 -0.00093 0.00000 0.00000 0.00073 37 3PX 0.00000 0.00000 0.00000 0.00047 0.00000 38 3PY -0.00097 0.00051 0.00000 0.00000 0.00017 39 3PZ 0.00137 -0.00087 0.00000 0.00000 0.00008 40 4XX -0.00003 0.00000 0.00000 0.00000 -0.00004 41 4YY 0.00017 -0.00023 0.00000 0.00000 -0.00017 42 4ZZ -0.00018 0.00006 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00008 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ -0.00015 0.00002 0.00000 0.00000 0.00005 46 4 H 1S 0.00012 -0.00001 0.00000 0.00000 -0.00001 47 2S 0.00048 -0.00021 0.00000 0.00000 -0.00005 48 5 H 1S -0.00002 0.00008 0.00000 0.00000 0.00005 49 2S -0.00039 0.00074 0.00000 0.00000 0.00009 50 6 H 1S -0.00115 0.00710 0.00000 0.00000 0.00000 51 2S -0.00220 0.00421 0.00000 0.00000 0.00000 52 7 H 1S -0.00002 0.00008 0.00000 0.00000 0.00005 53 2S -0.00039 0.00074 0.00000 0.00000 0.00009 54 8 H 1S 0.00012 -0.00001 0.00000 0.00000 -0.00001 55 2S 0.00048 -0.00021 0.00000 0.00000 -0.00005 31 32 33 34 35 31 3 C 1S 2.05612 32 2S -0.01715 0.36695 33 2PX 0.00000 0.00000 0.17788 34 2PY 0.00000 0.00000 0.00000 0.47752 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.47605 36 3S -0.03328 0.26131 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06131 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09987 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10965 40 4XX -0.00088 -0.01257 0.00000 0.00000 0.00000 41 4YY -0.00156 0.00149 0.00000 0.00000 0.00000 42 4ZZ -0.00167 0.00309 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 H 1S -0.00203 0.03452 0.00000 0.08106 0.02306 47 2S -0.00069 0.01117 0.00000 0.03299 0.00877 48 5 H 1S -0.00202 0.03385 0.00000 -0.00001 0.10327 49 2S -0.00059 0.00957 0.00000 0.00000 0.04448 50 6 H 1S 0.00000 -0.00023 0.00000 -0.00022 -0.00049 51 2S 0.00016 -0.00292 0.00000 -0.00216 -0.00477 52 7 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 53 2S 0.00002 -0.00053 0.00000 -0.00117 0.00032 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00014 0.00000 0.00040 0.00000 36 37 38 39 40 36 3S 0.29773 37 3PX 0.00000 0.06509 38 3PY 0.00000 0.00000 0.06836 39 3PZ 0.00000 0.00000 0.00000 0.07974 40 4XX -0.00917 0.00000 0.00000 0.00000 0.00098 41 4YY 0.00089 0.00000 0.00000 0.00000 0.00001 42 4ZZ 0.00420 0.00000 0.00000 0.00000 -0.00004 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 H 1S 0.04511 0.00000 0.04750 0.01507 -0.00069 47 2S 0.01709 0.00000 0.02984 0.00923 -0.00043 48 5 H 1S 0.04962 0.00000 -0.00015 0.05930 -0.00073 49 2S 0.02108 0.00000 -0.00011 0.03965 -0.00045 50 6 H 1S -0.00290 0.00000 -0.00086 -0.00328 0.00000 51 2S -0.00639 0.00000 -0.00181 -0.00742 0.00005 52 7 H 1S -0.00051 0.00000 -0.00007 -0.00007 0.00000 53 2S -0.00175 0.00000 -0.00090 0.00058 0.00000 54 8 H 1S 0.00010 0.00000 0.00017 0.00001 0.00000 55 2S 0.00104 0.00000 0.00168 0.00002 0.00000 41 42 43 44 45 41 4YY 0.00150 42 4ZZ -0.00033 0.00179 43 4XY 0.00000 0.00000 0.00054 44 4XZ 0.00000 0.00000 0.00000 0.00010 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 46 4 H 1S 0.00402 -0.00083 0.00000 0.00000 0.00312 47 2S 0.00257 -0.00130 0.00000 0.00000 0.00041 48 5 H 1S -0.00124 0.00758 0.00000 0.00000 0.00000 49 2S -0.00269 0.00434 0.00000 0.00000 0.00000 50 6 H 1S -0.00003 0.00010 0.00000 0.00000 0.00006 51 2S -0.00044 0.00074 0.00000 0.00000 0.00009 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00009 0.00008 0.00000 0.00000 0.00001 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00002 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.20735 47 2S 0.06679 0.05654 48 5 H 1S -0.00047 -0.00461 0.20843 49 2S -0.00544 -0.00991 0.07163 0.06624 50 6 H 1S -0.00001 -0.00057 0.00000 0.00029 0.20813 51 2S -0.00050 -0.00157 0.00022 0.00213 0.07396 52 7 H 1S 0.00000 0.00001 0.00000 0.00046 0.00000 53 2S 0.00000 0.00006 0.00046 0.00303 0.00029 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 55 2S 0.00000 -0.00010 0.00001 0.00006 -0.00057 51 52 53 54 55 51 2S 0.06890 52 7 H 1S 0.00022 0.20843 53 2S 0.00213 0.07163 0.06624 54 8 H 1S -0.00050 -0.00047 -0.00544 0.20735 55 2S -0.00157 -0.00461 -0.00991 0.06679 0.05654 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.75942 3 2PX 0.30196 4 2PY 0.82011 5 2PZ 0.81283 6 3S 0.66045 7 3PX 0.22440 8 3PY 0.26736 9 3PZ 0.31387 10 4XX -0.02579 11 4YY 0.01053 12 4ZZ 0.01450 13 4XY 0.00383 14 4XZ 0.00087 15 4YZ 0.00954 16 2 C 1S 1.99178 17 2S 0.71938 18 2PX 0.55245 19 2PY 0.75027 20 2PZ 0.78826 21 3S 0.50585 22 3PX 0.38217 23 3PY 0.12056 24 3PZ 0.23332 25 4XX -0.02344 26 4YY 0.00141 27 4ZZ 0.01464 28 4XY 0.00000 29 4XZ 0.00324 30 4YZ 0.01275 31 3 C 1S 1.99201 32 2S 0.75942 33 2PX 0.30196 34 2PY 0.82011 35 2PZ 0.81283 36 3S 0.66045 37 3PX 0.22440 38 3PY 0.26736 39 3PZ 0.31387 40 4XX -0.02579 41 4YY 0.01053 42 4ZZ 0.01450 43 4XY 0.00383 44 4XZ 0.00087 45 4YZ 0.00954 46 4 H 1S 0.51197 47 2S 0.20041 48 5 H 1S 0.51427 49 2S 0.21318 50 6 H 1S 0.51489 51 2S 0.22099 52 7 H 1S 0.51427 53 2S 0.21318 54 8 H 1S 0.51197 55 2S 0.20041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001868 0.498268 -0.025210 0.003536 -0.004147 -0.032732 2 C 0.498268 4.804496 0.498268 -0.025043 -0.037349 0.376403 3 C -0.025210 0.498268 5.001868 0.359542 0.364776 -0.032732 4 H 0.003536 -0.025043 0.359542 0.397458 -0.020426 -0.002648 5 H -0.004147 -0.037349 0.364776 -0.020426 0.417929 0.002643 6 H -0.032732 0.376403 -0.032732 -0.002648 0.002643 0.424948 7 H 0.364776 -0.037349 -0.004147 0.000074 0.003951 0.002643 8 H 0.359542 -0.025043 0.003536 -0.000107 0.000074 -0.002648 7 8 1 C 0.364776 0.359542 2 C -0.037349 -0.025043 3 C -0.004147 0.003536 4 H 0.000074 -0.000107 5 H 0.003951 0.000074 6 H 0.002643 -0.002648 7 H 0.417929 -0.020426 8 H -0.020426 0.397458 Mulliken charges: 1 1 C -0.165900 2 C -0.052649 3 C -0.165900 4 H 0.287615 5 H 0.272549 6 H 0.264122 7 H 0.272549 8 H 0.287615 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.394263 2 C 0.211473 3 C 0.394263 Electronic spatial extent (au): = 160.1969 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5970 Tot= 0.5970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8198 YY= -5.8679 ZZ= -12.7480 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6746 YY= 6.2773 ZZ= -0.6028 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1450 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4145 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.6808 YYYY= -96.0384 ZZZZ= -35.0668 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.8932 XXZZ= -11.1973 YYZZ= -26.5603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.517198507035D+01 E-N=-3.944905439610D+02 KE= 1.157611694876D+02 Symmetry A1 KE= 7.375576097399D+01 Symmetry A2 KE= 9.681475451735D-19 Symmetry B1 KE= 2.100517421672D+00 Symmetry B2 KE= 3.990489109197D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.505720 15.881846 2 (B2)--O -10.505714 15.882412 3 (A1)--O -10.460725 15.879048 4 (A1)--O -1.072940 1.559758 5 (B2)--O -0.944257 1.537090 6 (A1)--O -0.820210 1.315194 7 (A1)--O -0.746462 1.051825 8 (B2)--O -0.707278 1.250709 9 (B2)--O -0.646872 1.282234 10 (A1)--O -0.628201 1.190209 11 (B1)--O -0.573718 1.050259 12 (A2)--V -0.382024 1.246041 13 (B1)--V -0.206174 1.433223 14 (A1)--V -0.107207 0.955841 15 (A1)--V -0.098622 0.952321 16 (B2)--V -0.069681 1.155598 17 (B2)--V -0.028449 1.081885 18 (A1)--V -0.022299 1.378182 19 (A1)--V 0.070648 1.184039 20 (B2)--V 0.127820 1.426859 21 (B2)--V 0.247859 1.448638 22 (B1)--V 0.279648 1.976690 23 (A1)--V 0.280315 1.827989 24 (A2)--V 0.352120 2.043263 25 (A1)--V 0.356248 1.765288 26 (A1)--V 0.392882 2.117098 27 (B2)--V 0.407242 2.106742 28 (B1)--V 0.408923 2.144638 29 (A1)--V 0.593337 2.630899 30 (B2)--V 0.604411 2.600816 31 (A1)--V 0.648361 2.549820 32 (A1)--V 0.674963 2.540736 33 (B2)--V 0.686033 2.636378 34 (B2)--V 0.745052 2.293708 35 (A1)--V 0.887369 2.169227 36 (B2)--V 0.890738 2.098916 37 (A1)--V 1.036389 2.355115 38 (A2)--V 1.090310 2.545372 39 (B1)--V 1.174196 2.611264 40 (A2)--V 1.392183 2.819486 41 (B1)--V 1.424976 2.866914 42 (A1)--V 1.591980 3.127058 43 (A1)--V 1.660609 3.315297 44 (B2)--V 1.661177 3.330155 45 (B2)--V 1.851157 3.438024 46 (A1)--V 1.936716 3.629128 47 (B1)--V 1.951122 3.437970 48 (B2)--V 2.027160 3.803336 49 (A2)--V 2.143810 3.667301 50 (A1)--V 2.271910 4.228058 51 (B2)--V 2.506440 4.679234 52 (A1)--V 2.613247 4.510521 53 (A1)--V 3.794032 10.096730 54 (B2)--V 3.840897 10.007051 55 (A1)--V 4.094125 10.017066 Total kinetic energy from orbitals= 1.157611694876D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112145/Gau-20665.EIn" output file "/scratch/webmo-13362/112145/Gau-20665.EOu" message file "/scratch/webmo-13362/112145/Gau-20665.EMs" fchk file "/scratch/webmo-13362/112145/Gau-20665.EFC" mat. el file "/scratch/webmo-13362/112145/Gau-20665.EUF" Writing Wrt12E file "/scratch/webmo-13362/112145/Gau-20665.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 1540 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C3H5(+1) allyl cation C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.50570 2 C 1 s Val( 2s) 1.14211 -0.46867 3 C 1 s Ryd( 3s) 0.00061 0.86584 4 C 1 s Ryd( 4s) 0.00002 3.65497 5 C 1 px Val( 2p) 0.50151 -0.37306 6 C 1 px Ryd( 3p) 0.00017 0.32246 7 C 1 py Val( 2p) 1.14440 -0.29517 8 C 1 py Ryd( 3p) 0.00285 0.41685 9 C 1 pz Val( 2p) 1.20363 -0.31567 10 C 1 pz Ryd( 3p) 0.00355 0.58012 11 C 1 dxy Ryd( 3d) 0.00060 1.53712 12 C 1 dxz Ryd( 3d) 0.00011 1.44400 13 C 1 dyz Ryd( 3d) 0.00125 1.95755 14 C 1 dx2y2 Ryd( 3d) 0.00101 1.89157 15 C 1 dz2 Ryd( 3d) 0.00142 1.87275 16 C 2 s Cor( 1s) 2.00000 -10.46071 17 C 2 s Val( 2s) 1.03498 -0.40487 18 C 2 s Ryd( 3s) 0.00112 0.72664 19 C 2 s Ryd( 4s) 0.00008 3.92785 20 C 2 px Val( 2p) 0.99390 -0.36906 21 C 2 px Ryd( 3p) 0.00057 0.36915 22 C 2 py Val( 2p) 1.06765 -0.28321 23 C 2 py Ryd( 3p) 0.00445 0.42687 24 C 2 pz Val( 2p) 1.25286 -0.32271 25 C 2 pz Ryd( 3p) 0.00443 0.78360 26 C 2 dxy Ryd( 3d) 0.00000 1.66598 27 C 2 dxz Ryd( 3d) 0.00076 1.52825 28 C 2 dyz Ryd( 3d) 0.00110 2.10733 29 C 2 dx2y2 Ryd( 3d) 0.00072 2.04574 30 C 2 dz2 Ryd( 3d) 0.00111 1.94672 31 C 3 s Cor( 1s) 2.00000 -10.50570 32 C 3 s Val( 2s) 1.14211 -0.46867 33 C 3 s Ryd( 3s) 0.00061 0.86584 34 C 3 s Ryd( 4s) 0.00002 3.65497 35 C 3 px Val( 2p) 0.50151 -0.37306 36 C 3 px Ryd( 3p) 0.00017 0.32246 37 C 3 py Val( 2p) 1.14440 -0.29517 38 C 3 py Ryd( 3p) 0.00285 0.41685 39 C 3 pz Val( 2p) 1.20363 -0.31567 40 C 3 pz Ryd( 3p) 0.00355 0.58012 41 C 3 dxy Ryd( 3d) 0.00060 1.53712 42 C 3 dxz Ryd( 3d) 0.00011 1.44400 43 C 3 dyz Ryd( 3d) 0.00125 1.95755 44 C 3 dx2y2 Ryd( 3d) 0.00101 1.89157 45 C 3 dz2 Ryd( 3d) 0.00142 1.87275 46 H 4 s Val( 1s) 0.72397 -0.12286 47 H 4 s Ryd( 2s) 0.00029 0.38651 48 H 5 s Val( 1s) 0.74191 -0.14206 49 H 5 s Ryd( 2s) 0.00065 0.39962 50 H 6 s Val( 1s) 0.69567 -0.09017 51 H 6 s Ryd( 2s) 0.00051 0.38009 52 H 7 s Val( 1s) 0.74191 -0.14206 53 H 7 s Ryd( 2s) 0.00065 0.39962 54 H 8 s Val( 1s) 0.72397 -0.12286 55 H 8 s Ryd( 2s) 0.00029 0.38651 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.00323 2.00000 3.99165 0.01158 6.00323 C 2 -0.36374 2.00000 4.34940 0.01434 6.36374 C 3 -0.00323 2.00000 3.99165 0.01158 6.00323 H 4 0.27575 0.00000 0.72397 0.00029 0.72425 H 5 0.25745 0.00000 0.74191 0.00065 0.74255 H 6 0.30382 0.00000 0.69567 0.00051 0.69618 H 7 0.25745 0.00000 0.74191 0.00065 0.74255 H 8 0.27575 0.00000 0.72397 0.00029 0.72425 ==================================================================== * Total * 1.00000 5.99999 15.96012 0.03989 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 15.96012 ( 99.7507% of 16) Natural Minimal Basis 21.96011 ( 99.8187% of 22) Natural Rydberg Basis 0.03989 ( 0.1813% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 2.85)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.31)3p( 0.01) C 3 [core]2s( 1.14)2p( 2.85)3p( 0.01) H 4 1s( 0.72) H 5 1s( 0.74) H 6 1s( 0.70) H 7 1s( 0.74) H 8 1s( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 20.92160 1.07840 3 7 0 1 1 2 2 2 1.49 21.42399 0.57601 3 8 0 0 0 1 3 2 1.40 21.42399 0.57601 3 8 0 0 0 1 4 2 1.49 21.42399 0.57601 3 8 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.42400 ( 96.400% of 16) ================== ============================= Total Lewis 21.42399 ( 97.382% of 22) ----------------------------------------------------- Valence non-Lewis 0.55738 ( 2.534% of 22) Rydberg non-Lewis 0.01863 ( 0.085% of 22) ================== ============================= Total non-Lewis 0.57601 ( 2.618% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99243) BD ( 1) C 1- C 2 ( 48.57%) 0.6969* C 1 s( 37.55%)p 1.66( 62.36%)d 0.00( 0.09%) 0.0000 0.6125 -0.0192 0.0012 0.0000 0.0000 0.6769 0.0164 0.4057 0.0229 0.0000 0.0000 0.0227 -0.0199 -0.0027 ( 51.43%) 0.7172* C 2 s( 34.11%)p 1.93( 65.82%)d 0.00( 0.08%) 0.0000 0.5838 -0.0139 0.0002 0.0000 0.0000 -0.7061 -0.0304 -0.3982 0.0099 0.0000 0.0000 0.0212 -0.0177 0.0011 5. (1.98997) BD ( 1) C 1- H 7 ( 62.91%) 0.7932* C 1 s( 31.14%)p 2.21( 68.76%)d 0.00( 0.10%) 0.0000 0.5579 0.0100 0.0000 0.0000 0.0000 -0.0072 -0.0304 -0.8286 0.0042 0.0000 0.0000 -0.0018 -0.0020 0.0317 ( 37.09%) 0.6090* H 7 s(100.00%) 1.0000 0.0017 6. (1.98983) BD ( 1) C 1- H 8 ( 63.75%) 0.7984* C 1 s( 31.27%)p 2.19( 68.63%)d 0.00( 0.10%) 0.0000 0.5592 0.0056 -0.0011 0.0000 0.0000 -0.7343 -0.0014 0.3829 -0.0223 0.0000 0.0000 -0.0225 -0.0212 -0.0028 ( 36.25%) 0.6021* H 8 s(100.00%) 1.0000 0.0009 7. (1.99243) BD ( 1) C 2- C 3 ( 51.43%) 0.7172* C 2 s( 34.11%)p 1.93( 65.82%)d 0.00( 0.08%) 0.0000 0.5838 -0.0139 0.0002 0.0000 0.0000 0.7061 0.0304 -0.3982 0.0099 0.0000 0.0000 -0.0212 -0.0177 0.0011 ( 48.57%) 0.6969* C 3 s( 37.55%)p 1.66( 62.36%)d 0.00( 0.09%) 0.0000 0.6125 -0.0192 0.0012 0.0000 0.0000 -0.6769 -0.0164 0.4057 0.0229 0.0000 0.0000 -0.0227 -0.0199 -0.0027 8. (1.49761) BD ( 2) C 2- C 3 ( 66.45%) 0.8152* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0000 ( 33.55%) 0.5792* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0182 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0148 0.0000 0.0000 0.0000 9. (1.98193) BD ( 1) C 2- H 6 ( 65.46%) 0.8091* C 2 s( 31.80%)p 2.14( 68.14%)d 0.00( 0.06%) 0.0000 0.5635 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.8253 -0.0178 0.0000 0.0000 0.0000 -0.0043 0.0251 ( 34.54%) 0.5877* H 6 s(100.00%) 1.0000 0.0021 10. (1.98983) BD ( 1) C 3- H 4 ( 63.75%) 0.7984* C 3 s( 31.27%)p 2.19( 68.63%)d 0.00( 0.10%) 0.0000 0.5592 0.0056 -0.0011 0.0000 0.0000 0.7343 0.0014 0.3829 -0.0223 0.0000 0.0000 0.0225 -0.0212 -0.0028 ( 36.25%) 0.6021* H 4 s(100.00%) 1.0000 0.0009 11. (1.98997) BD ( 1) C 3- H 5 ( 62.91%) 0.7932* C 3 s( 31.14%)p 2.21( 68.76%)d 0.00( 0.10%) 0.0000 0.5579 0.0100 0.0000 0.0000 0.0000 0.0072 0.0304 -0.8286 0.0042 0.0000 0.0000 0.0018 -0.0020 0.0317 ( 37.09%) 0.6090* H 5 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 12. (0.50239) LV ( 1) C 1 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0347 0.0148 0.0000 0.0000 0.0000 13. (0.00879) BD*( 1) C 1- C 2 ( 51.43%) 0.7172* C 1 s( 37.55%)p 1.66( 62.36%)d 0.00( 0.09%) 0.0000 0.6125 -0.0192 0.0012 0.0000 0.0000 0.6769 0.0164 0.4057 0.0229 0.0000 0.0000 0.0227 -0.0199 -0.0027 ( 48.57%) -0.6969* C 2 s( 34.11%)p 1.93( 65.82%)d 0.00( 0.08%) 0.0000 0.5838 -0.0139 0.0002 0.0000 0.0000 -0.7061 -0.0304 -0.3982 0.0099 0.0000 0.0000 0.0212 -0.0177 0.0011 14. (0.00611) BD*( 1) C 1- H 7 ( 37.09%) 0.6090* C 1 s( 31.14%)p 2.21( 68.76%)d 0.00( 0.10%) 0.0000 -0.5579 -0.0100 0.0000 0.0000 0.0000 0.0072 0.0304 0.8286 -0.0042 0.0000 0.0000 0.0018 0.0020 -0.0317 ( 62.91%) -0.7932* H 7 s(100.00%) -1.0000 -0.0017 15. (0.00408) BD*( 1) C 1- H 8 ( 36.25%) 0.6021* C 1 s( 31.27%)p 2.19( 68.63%)d 0.00( 0.10%) 0.0000 -0.5592 -0.0056 0.0011 0.0000 0.0000 0.7343 0.0014 -0.3829 0.0223 0.0000 0.0000 0.0225 0.0212 0.0028 ( 63.75%) -0.7984* H 8 s(100.00%) -1.0000 -0.0009 16. (0.00879) BD*( 1) C 2- C 3 ( 48.57%) 0.6969* C 2 s( 34.11%)p 1.93( 65.82%)d 0.00( 0.08%) 0.0000 -0.5838 0.0139 -0.0002 0.0000 0.0000 -0.7061 -0.0304 0.3982 -0.0099 0.0000 0.0000 0.0212 0.0177 -0.0011 ( 51.43%) -0.7172* C 3 s( 37.55%)p 1.66( 62.36%)d 0.00( 0.09%) 0.0000 -0.6125 0.0192 -0.0012 0.0000 0.0000 0.6769 0.0164 -0.4057 -0.0229 0.0000 0.0000 0.0227 0.0199 0.0027 17. (0.00000) BD*( 2) C 2- C 3 ( 33.55%) 0.5792* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) ( 66.45%) -0.8152* C 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 18. (0.01702) BD*( 1) C 2- H 6 ( 34.54%) 0.5877* C 2 s( 31.80%)p 2.14( 68.14%)d 0.00( 0.06%) 0.0000 -0.5635 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8253 0.0178 0.0000 0.0000 0.0000 0.0043 -0.0251 ( 65.46%) -0.8091* H 6 s(100.00%) -1.0000 -0.0021 19. (0.00408) BD*( 1) C 3- H 4 ( 36.25%) 0.6021* C 3 s( 31.27%)p 2.19( 68.63%)d 0.00( 0.10%) 0.0000 -0.5592 -0.0056 0.0011 0.0000 0.0000 -0.7343 -0.0014 -0.3829 0.0223 0.0000 0.0000 -0.0225 0.0212 0.0028 ( 63.75%) -0.7984* H 4 s(100.00%) -1.0000 -0.0009 20. (0.00611) BD*( 1) C 3- H 5 ( 37.09%) 0.6090* C 3 s( 31.14%)p 2.21( 68.76%)d 0.00( 0.10%) 0.0000 -0.5579 -0.0100 0.0000 0.0000 0.0000 -0.0072 -0.0304 0.8286 -0.0042 0.0000 0.0000 -0.0018 0.0020 -0.0317 ( 62.91%) -0.7932* H 5 s(100.00%) -1.0000 -0.0017 21. (0.00421) RY ( 1) C 1 s( 2.06%)p43.99( 90.50%)d 3.62( 7.44%) 0.0000 -0.0066 0.1384 0.0369 0.0000 0.0000 -0.0191 -0.5834 0.0295 0.7506 0.0000 0.0000 0.1371 0.1322 0.1954 22. (0.00025) RY ( 2) C 1 s( 2.05%)p43.05( 88.32%)d 4.69( 9.63%) 0.0000 0.0016 -0.0394 0.1377 0.0000 0.0000 -0.0309 0.6966 -0.0305 0.6293 0.0000 0.0000 0.0503 -0.1853 -0.2438 23. (0.00004) RY ( 3) C 1 s( 56.45%)p 0.07( 3.84%)d 0.70( 39.71%) 24. (0.00000) RY ( 4) C 1 s( 35.30%)p 0.03( 1.07%)d 1.80( 63.63%) 25. (0.00000) RY ( 5) C 1 s( 81.80%)p 0.04( 2.93%)d 0.19( 15.27%) 26. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 27. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 28. (0.00000) RY ( 8) C 1 s( 21.33%)p 0.61( 12.99%)d 3.08( 65.68%) 29. (0.00000) RY ( 9) C 1 s( 1.06%)p 0.57( 0.60%)d93.03( 98.34%) 30. (0.00000) RY (10) C 1 s( 0.00%)p 1.00(100.00%) 31. (0.00453) RY ( 1) C 2 s( 1.58%)p56.11( 88.81%)d 6.07( 9.61%) 0.0000 0.0011 0.1249 -0.0151 0.0000 0.0000 0.0000 0.0000 -0.0320 -0.9418 0.0000 0.0000 0.0000 0.1469 0.2730 32. (0.00244) RY ( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0389 0.9913 0.0000 0.0000 0.0000 0.0000 0.1259 0.0000 0.0000 33. (0.00016) RY ( 3) C 2 s( 0.00%)p 1.00( 1.68%)d58.69( 98.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0351 -0.1246 0.0000 0.0000 0.0000 0.0000 0.9916 0.0000 0.0000 34. (0.00011) RY ( 4) C 2 s( 73.12%)p 0.04( 2.84%)d 0.33( 24.04%) 0.0000 0.0027 0.1940 0.8328 0.0000 0.0000 0.0000 0.0000 -0.0124 0.1680 0.0000 0.0000 0.0000 0.3413 0.3520 35. (0.00000) RY ( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 36. (0.00000) RY ( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY ( 7) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 38. (0.00000) RY ( 8) C 2 s( 79.74%)p 0.03( 2.24%)d 0.23( 18.02%) 39. (0.00000) RY ( 9) C 2 s( 30.04%)p 0.01( 0.16%)d 2.32( 69.79%) 40. (0.00000) RY (10) C 2 s( 15.50%)p 0.39( 6.09%)d 5.06( 78.41%) 41. (0.00421) RY ( 1) C 3 s( 2.06%)p43.99( 90.50%)d 3.62( 7.44%) 0.0000 -0.0066 0.1384 0.0369 0.0000 0.0000 0.0191 0.5834 0.0295 0.7506 0.0000 0.0000 -0.1371 0.1322 0.1954 42. (0.00025) RY ( 2) C 3 s( 2.05%)p43.05( 88.32%)d 4.69( 9.63%) 0.0000 0.0016 -0.0394 0.1377 0.0000 0.0000 0.0309 -0.6966 -0.0305 0.6293 0.0000 0.0000 -0.0503 -0.1853 -0.2438 43. (0.00004) RY ( 3) C 3 s( 56.45%)p 0.07( 3.84%)d 0.70( 39.71%) 44. (0.00000) RY ( 4) C 3 s( 35.30%)p 0.03( 1.07%)d 1.80( 63.63%) 45. (0.00000) RY ( 5) C 3 s( 21.33%)p 0.61( 12.99%)d 3.08( 65.68%) 46. (0.00000) RY ( 6) C 3 s( 81.80%)p 0.04( 2.93%)d 0.19( 15.27%) 47. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 48. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 49. (0.00000) RY ( 9) C 3 s( 1.06%)p 0.57( 0.60%)d93.03( 98.34%) 50. (0.00000) RY (10) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00029) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 52. (0.00065) RY ( 1) H 5 s(100.00%) -0.0017 1.0000 53. (0.00052) RY ( 1) H 6 s(100.00%) -0.0021 1.0000 54. (0.00065) RY ( 1) H 7 s(100.00%) -0.0017 1.0000 55. (0.00029) RY ( 1) H 8 s(100.00%) -0.0009 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. BD ( 1) C 1- C 2 59.4 90.0 58.3 90.0 1.1 -- -- -- 7. BD ( 1) C 2- C 3 120.6 90.0 -- -- -- 58.3 270.0 1.1 8. BD ( 2) C 2- C 3 120.6 90.0 90.9 180.0 89.5 89.5 181.3 88.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. BD ( 1) C 1- C 2 16. BD*( 1) C 2- C 3 0.86 1.19 0.029 4. BD ( 1) C 1- C 2 18. BD*( 1) C 2- H 6 0.93 1.14 0.029 4. BD ( 1) C 1- C 2 19. BD*( 1) C 3- H 4 1.24 1.12 0.033 4. BD ( 1) C 1- C 2 41. RY ( 1) C 3 2.31 1.73 0.056 5. BD ( 1) C 1- H 7 16. BD*( 1) C 2- C 3 0.58 1.07 0.022 5. BD ( 1) C 1- H 7 18. BD*( 1) C 2- H 6 3.59 1.02 0.054 5. BD ( 1) C 1- H 7 31. RY ( 1) C 2 0.54 1.72 0.027 5. BD ( 1) C 1- H 7 32. RY ( 2) C 2 1.03 1.22 0.032 6. BD ( 1) C 1- H 8 16. BD*( 1) C 2- C 3 3.96 1.07 0.058 6. BD ( 1) C 1- H 8 31. RY ( 1) C 2 1.12 1.71 0.039 7. BD ( 1) C 2- C 3 13. BD*( 1) C 1- C 2 0.86 1.19 0.029 7. BD ( 1) C 2- C 3 15. BD*( 1) C 1- H 8 1.24 1.12 0.033 7. BD ( 1) C 2- C 3 18. BD*( 1) C 2- H 6 0.93 1.14 0.029 7. BD ( 1) C 2- C 3 21. RY ( 1) C 1 2.31 1.73 0.056 8. BD ( 2) C 2- C 3 12. LV ( 1) C 1 127.48 0.13 0.117 8. BD ( 2) C 2- C 3 17. BD*( 2) C 2- C 3 10.61 0.27 0.048 8. BD ( 2) C 2- C 3 26. RY ( 6) C 1 1.03 2.04 0.041 8. BD ( 2) C 2- C 3 30. RY (10) C 1 1.97 0.83 0.036 8. BD ( 2) C 2- C 3 35. RY ( 5) C 2 0.74 0.88 0.023 8. BD ( 2) C 2- C 3 36. RY ( 6) C 2 0.71 2.17 0.035 9. BD ( 1) C 2- H 6 14. BD*( 1) C 1- H 7 2.35 0.96 0.042 9. BD ( 1) C 2- H 6 20. BD*( 1) C 3- H 5 2.35 0.96 0.042 9. BD ( 1) C 2- H 6 21. RY ( 1) C 1 0.89 1.58 0.033 9. BD ( 1) C 2- H 6 41. RY ( 1) C 3 0.89 1.58 0.033 10. BD ( 1) C 3- H 4 13. BD*( 1) C 1- C 2 3.96 1.07 0.058 10. BD ( 1) C 3- H 4 31. RY ( 1) C 2 1.12 1.71 0.039 11. BD ( 1) C 3- H 5 13. BD*( 1) C 1- C 2 0.58 1.07 0.022 11. BD ( 1) C 3- H 5 18. BD*( 1) C 2- H 6 3.59 1.02 0.054 11. BD ( 1) C 3- H 5 31. RY ( 1) C 2 0.54 1.72 0.027 11. BD ( 1) C 3- H 5 32. RY ( 2) C 2 1.03 1.22 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H5) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.50570 2. CR ( 1) C 2 2.00000 -10.46071 3. CR ( 1) C 3 2.00000 -10.50570 4. BD ( 1) C 1- C 2 1.99243 -0.88129 41(v),19(v),18(g),16(g) 5. BD ( 1) C 1- H 7 1.98997 -0.76074 18(v),32(v),16(v),31(v) 6. BD ( 1) C 1- H 8 1.98983 -0.75529 16(v),31(v) 7. BD ( 1) C 2- C 3 1.99243 -0.88129 21(v),15(v),18(g),13(g) 8. BD ( 2) C 2- C 3 1.49761 -0.50622 12(v),17(g),30(v),26(v) 35(g),36(g) 9. BD ( 1) C 2- H 6 1.98193 -0.73371 14(v),20(v),21(v),41(v) 10. BD ( 1) C 3- H 4 1.98983 -0.75529 13(v),31(v) 11. BD ( 1) C 3- H 5 1.98997 -0.76074 18(v),32(v),13(v),31(v) ------ non-Lewis ---------------------------------- 12. LV ( 1) C 1 0.50239 -0.37250 13. BD*( 1) C 1- C 2 0.00879 0.31066 14. BD*( 1) C 1- H 7 0.00611 0.22568 15. BD*( 1) C 1- H 8 0.00408 0.24048 16. BD*( 1) C 2- C 3 0.00879 0.31066 17. BD*( 2) C 2- C 3 0.00000 -0.23724 18. BD*( 1) C 2- H 6 0.01702 0.25510 19. BD*( 1) C 3- H 4 0.00408 0.24048 20. BD*( 1) C 3- H 5 0.00611 0.22568 21. RY ( 1) C 1 0.00421 0.84428 22. RY ( 2) C 1 0.00025 0.51186 23. RY ( 3) C 1 0.00004 1.50279 24. RY ( 4) C 1 0.00000 1.60145 25. RY ( 5) C 1 0.00000 3.26622 26. RY ( 6) C 1 0.00000 1.53461 27. RY ( 7) C 1 0.00000 1.44339 28. RY ( 8) C 1 0.00000 1.56364 29. RY ( 9) C 1 0.00000 1.92655 30. RY (10) C 1 0.00000 0.32503 31. RY ( 1) C 2 0.00453 0.95625 32. RY ( 2) C 2 0.00244 0.46408 33. RY ( 3) C 2 0.00016 2.05707 34. RY ( 4) C 2 0.00011 3.34054 35. RY ( 5) C 2 0.00000 0.37224 36. RY ( 6) C 2 0.00000 1.66598 37. RY ( 7) C 2 0.00000 1.52705 38. RY ( 8) C 2 0.00000 0.95110 39. RY ( 9) C 2 0.00000 2.03422 40. RY (10) C 2 0.00000 2.14105 41. RY ( 1) C 3 0.00421 0.84428 42. RY ( 2) C 3 0.00025 0.51186 43. RY ( 3) C 3 0.00004 1.50279 44. RY ( 4) C 3 0.00000 1.60145 45. RY ( 5) C 3 0.00000 1.56364 46. RY ( 6) C 3 0.00000 3.26622 47. RY ( 7) C 3 0.00000 1.53465 48. RY ( 8) C 3 0.00000 1.44339 49. RY ( 9) C 3 0.00000 1.92655 50. RY (10) C 3 0.00000 0.32498 51. RY ( 1) H 4 0.00029 0.38601 52. RY ( 1) H 5 0.00065 0.39866 53. RY ( 1) H 6 0.00052 0.37894 54. RY ( 1) H 7 0.00065 0.39866 55. RY ( 1) H 8 0.00029 0.38601 ------------------------------- Total Lewis 21.42399 ( 97.3818%) Valence non-Lewis 0.55738 ( 2.5335%) Rydberg non-Lewis 0.01863 ( 0.0847%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1144691 words of 99978766 available 7 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.27 kcal/mol for reference 1 Delocalization list threshold set to 1.27 kcal/mol for reference 2 Reference 1: rho*=0.57601, f(w)=0.96424 converged after 11 iterations Reference 2: rho*=0.57601, f(w)=0.96424 converged after 11 iterations Multi-ref( 2): D(W)=0.06214, F(W)=0.29302 converged after 219 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 0.57601 0.09594 0.96424 0.96604 0.96604 2 0.50000 0.57601 0.09594 0.96424 0.96604 0.96604 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 2. C 1 0 2 0 0 1 0 0 3. C 0 2 0 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 48.67 2* 48.67 C 1- C 2, ( C 2- C 3) 3 0.24 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 4 0.24 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 5 0.24 C 1- C 2, C 1- C 2, ( C 1- H 8), ( C 2- C 3), ( C 2- C 3), C 3 6 0.24 ( C 3- H 4), C 1 7 0.23 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 6 8 0.23 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 6 9 0.23 C 1- C 2, C 1- C 2, ( C 1- H 7), ( C 2- C 3), ( C 2- H 6), H 6 10 0.23 C 1- C 2, ( C 2- H 6), ( C 3- H 5), H 6 11 0.20 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 7 12 0.20 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 5 13 0.20 C 1- C 2, C 1- C 2, ( C 1- H 7), ( C 2- C 3), ( C 2- H 6), H 7 14 0.20 C 1- C 2, ( C 2- H 6), ( C 3- H 5), H 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0047 1.5085 0.0000 0.0000 0.0000 0.0000 0.9915 0.9953 c --- 1.2361 0.0000 0.0000 0.0000 0.0000 0.7354 0.7216 i --- 0.2725 0.0000 0.0000 0.0000 0.0000 0.2560 0.2736 2. C t 1.5085 0.0000 1.5085 0.0000 0.0000 0.9829 0.0000 0.0000 c 1.2361 --- 1.2361 0.0000 0.0000 0.6790 0.0000 0.0000 i 0.2725 --- 0.2725 0.0000 0.0000 0.3040 0.0000 0.0000 3. C t 0.0000 1.5085 0.0047 0.9953 0.9915 0.0000 0.0000 0.0000 c 0.0000 1.2361 --- 0.7216 0.7354 0.0000 0.0000 0.0000 i 0.0000 0.2725 --- 0.2736 0.2560 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7216 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2736 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9915 0.0000 0.0040 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7354 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2560 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.9829 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 c 0.0000 0.6790 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.3040 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 c 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2560 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.4953 2.6931 0.8021 2. C 4.0000 3.1511 0.8489 3. C 3.4953 2.6931 0.8021 4. H 0.9953 0.7216 0.2736 5. H 0.9915 0.7354 0.2560 6. H 0.9829 0.6790 0.3040 7. H 0.9915 0.7354 0.2560 8. H 0.9953 0.7216 0.2736 $NRTSTR STR ! Wgt = 48.67% BOND S 1 2 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt = 48.67% BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1291458 words Maximum scratch memory used by G09NBO was 23808 words Read Unf file /scratch/webmo-13362/112145/Gau-20665.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H5(+1) allyl cation C2v NAtoms= 8 NBasis= 55 NBsUse= 55 ICharg= 1 Multip= 1 NE= 22 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -116.972218655 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C3H5(1+)\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C3H5(+1) allyl cation C2v\\1,1\C\C,1,1.384263069\C,2,1.384263069,1, 118.7307349\H,3,1.088937079,2,121.5948262,1,-180.,0\H,3,1.089504176,2, 121.4094701,1,0.,0\H,2,1.086626265,1,120.6346325,3,180.,0\H,1,1.089504 176,2,121.4094701,3,0.,0\H,1,1.088937079,2,121.5948262,3,180.,0\\Versi on=EM64L-G09RevD.01\State=1-A1\HF=-116.9722187\RMSD=8.956e-09\Dipole=0 .2021015,0.,-0.1196875\Quadrupole=0.8800368,-4.2189053,3.3388684,0.,2. 242717,0.\PG=C02V [C2(C1H1),SGV(C2H4)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:47:10 2017.