Entering Gaussian System, Link 0=g09 Initial command: /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe "/home/Andriy.Zhugayevych/scratch/molec_CAM-B3LYPp2p_mgf/Gau-25194.inp" -scrdir="/home/Andriy.Zhugayevych/scratch/molec_CAM-B3LYPp2p_mgf/" Entering Link 1 = /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe PID= 25195. 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: ES64L-G09RevD.01 24-Apr-2013 11-Apr-2016 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. --------------------------------------------- #T gfprint pop(full) CAM-B3LYP 6-31g* Density --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 1.76259 0. C 1.2364 0.55997 0. C -1.2364 0.55997 0. C 0.71377 -0.69615 0. C -0.71377 -0.69615 0. H 2.27772 0.84977 0. H -2.27772 0.84977 0. H 1.31906 -1.59489 0. H -1.31906 -1.59489 0. Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.724810 0.000000 3 C 1.724810 2.472798 0.000000 4 C 2.560248 1.360512 2.319695 0.000000 5 C 2.560248 2.319695 1.360512 1.427530 0.000000 6 H 2.453824 1.080894 3.526048 2.199051 3.367321 7 H 2.453824 3.526048 1.080894 3.367321 2.199051 8 H 3.607293 2.156445 3.342719 1.083561 2.222631 9 H 3.607293 3.342719 2.156445 2.222631 1.083561 6 7 8 9 6 H 0.000000 7 H 4.555440 0.000000 8 H 2.625905 4.348924 0.000000 9 H 4.348924 2.625905 2.638112 0.000000 Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 1.192657 2 6 0 0.000000 1.236399 -0.009960 3 6 0 0.000000 -1.236399 -0.009960 4 6 0 0.000000 0.713765 -1.266084 5 6 0 0.000000 -0.713765 -1.266084 6 1 0 0.000000 2.277720 0.279836 7 1 0 0.000000 -2.277720 0.279836 8 1 0 0.000000 1.319056 -2.164820 9 1 0 0.000000 -1.319056 -2.164820 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0372378 5.4113644 3.2339735 AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 2.253794413296 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 2.253794413296 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 2.253794413296 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 2.253794413296 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 2.253794413296 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 0.000000000000 2.336455500974 -0.018822359457 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 Atom C2 Shell 7 SP 3 bf 21 - 24 0.000000000000 2.336455500974 -0.018822359457 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 Atom C2 Shell 8 SP 1 bf 25 - 28 0.000000000000 2.336455500974 -0.018822359457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 0.000000000000 2.336455500974 -0.018822359457 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 0.000000000000 -2.336455500974 -0.018822359457 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 Atom C3 Shell 11 SP 3 bf 36 - 39 0.000000000000 -2.336455500974 -0.018822359457 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 Atom C3 Shell 12 SP 1 bf 40 - 43 0.000000000000 -2.336455500974 -0.018822359457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 0.000000000000 -2.336455500974 -0.018822359457 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 0.000000000000 1.348820373239 -2.392552708402 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 Atom C4 Shell 15 SP 3 bf 51 - 54 0.000000000000 1.348820373239 -2.392552708402 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 Atom C4 Shell 16 SP 1 bf 55 - 58 0.000000000000 1.348820373239 -2.392552708402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 0.000000000000 1.348820373239 -2.392552708402 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 0.000000000000 -1.348820373239 -2.392552708402 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 Atom C5 Shell 19 SP 3 bf 66 - 69 0.000000000000 -1.348820373239 -2.392552708402 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 Atom C5 Shell 20 SP 1 bf 70 - 73 0.000000000000 -1.348820373239 -2.392552708402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 0.000000000000 -1.348820373239 -2.392552708402 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 0.000000000000 4.304267007396 0.528812714949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 0.000000000000 4.304267007396 0.528812714949 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 0.000000000000 -4.304267007396 0.528812714949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 0.000000000000 -4.304267007396 0.528812714949 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 0.000000000000 2.492654593940 -4.090917614167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 0.000000000000 2.492654593940 -4.090917614167 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 0.000000000000 -2.492654593940 -4.090917614167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 0.000000000000 -2.492654593940 -4.090917614167 0.1612777588D+00 0.1000000000D+01 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.6387659410 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor=20419 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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RCAM-B3LYP) = -552.900355297 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.97549 -10.28345 -10.28344 -10.26230 -10.26186 Alpha occ. eigenvalues -- -8.03811 -6.00310 -5.99917 -5.99600 -0.96037 Alpha occ. eigenvalues -- -0.80970 -0.80066 -0.63323 -0.62117 -0.58313 Alpha occ. eigenvalues -- -0.47620 -0.45251 -0.44520 -0.44450 -0.40059 Alpha occ. eigenvalues -- -0.30201 -0.28935 Alpha virt. eigenvalues -- 0.04348 0.09075 0.12807 0.15301 0.16363 Alpha virt. eigenvalues -- 0.20598 0.22987 0.23032 0.30309 0.35334 Alpha virt. eigenvalues -- 0.36123 0.42504 0.45379 0.48300 0.51297 Alpha virt. eigenvalues -- 0.54034 0.59747 0.61097 0.63919 0.65991 Alpha virt. eigenvalues -- 0.68395 0.71080 0.71835 0.85712 0.86070 Alpha virt. eigenvalues -- 0.86994 0.87543 0.89859 0.91884 0.92331 Alpha virt. eigenvalues -- 0.98093 0.98804 1.05793 1.08874 1.12912 Alpha virt. eigenvalues -- 1.15286 1.18835 1.23519 1.38895 1.43785 Alpha virt. eigenvalues -- 1.49559 1.53377 1.57706 1.80588 1.88954 Alpha virt. eigenvalues -- 1.93151 1.95973 2.03303 2.09780 2.26479 Alpha virt. eigenvalues -- 2.30231 2.33414 2.33589 2.34339 2.54389 Alpha virt. eigenvalues -- 2.56120 2.67788 2.72476 2.95881 3.07836 Alpha virt. eigenvalues -- 4.01780 4.17964 4.18613 4.38494 4.50953 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -88.97549 -10.28345 -10.28344 -10.26230 -10.26186 1 1 S 1S 0.99614 0.00000 -0.00001 -0.00001 0.00000 2 2S 0.01476 0.00000 -0.00005 -0.00005 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 5 2PZ -0.00008 0.00000 0.00003 -0.00001 0.00000 6 3S -0.02389 0.00000 0.00002 -0.00052 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00021 0.00000 0.00000 -0.00033 9 3PZ 0.00014 0.00000 -0.00042 0.00014 0.00000 10 4S 0.00269 0.00000 0.00707 0.00096 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00140 0.00000 0.00000 0.00025 13 4PZ -0.00004 0.00000 -0.00356 -0.00054 0.00000 14 5XX 0.00842 0.00000 -0.00025 -0.00011 0.00000 15 5YY 0.00842 0.00000 -0.00028 0.00005 0.00000 16 5ZZ 0.00839 0.00000 -0.00015 0.00012 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00017 0.00000 0.00000 0.00007 20 2 C 1S 0.00001 0.70188 0.70196 -0.01211 -0.01214 21 2S 0.00013 0.03511 0.03531 -0.00090 -0.00088 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00005 -0.00036 -0.00038 0.00009 0.00014 24 2PZ 0.00005 0.00030 0.00027 0.00024 0.00015 25 3S 0.00014 -0.00993 -0.01252 0.00286 0.00583 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00024 0.00172 0.00242 -0.00052 -0.00206 28 3PZ -0.00004 0.00064 -0.00005 -0.00150 -0.00221 29 4XX -0.00002 -0.00678 -0.00667 0.00007 0.00005 30 4YY -0.00003 -0.00664 -0.00638 0.00002 -0.00011 31 4ZZ -0.00002 -0.00657 -0.00647 -0.00009 -0.00019 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00008 0.00012 0.00018 0.00000 -0.00005 35 3 C 1S 0.00001 -0.70188 0.70196 -0.01211 0.01214 36 2S 0.00013 -0.03511 0.03531 -0.00090 0.00088 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00005 -0.00036 0.00038 -0.00009 0.00014 39 2PZ 0.00005 -0.00030 0.00027 0.00024 -0.00015 40 3S 0.00014 0.00993 -0.01252 0.00286 -0.00583 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00024 0.00172 -0.00242 0.00052 -0.00206 43 3PZ -0.00004 -0.00064 -0.00005 -0.00150 0.00221 44 4XX -0.00002 0.00678 -0.00667 0.00007 -0.00005 45 4YY -0.00003 0.00664 -0.00638 0.00002 0.00011 46 4ZZ -0.00002 0.00657 -0.00647 -0.00009 0.00019 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00008 0.00012 -0.00018 0.00000 -0.00005 50 4 C 1S 0.00000 0.01182 0.01181 0.70175 0.70203 51 2S -0.00001 0.00033 0.00014 0.03494 0.03558 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00002 -0.00008 0.00003 0.00011 -0.00027 54 2PZ -0.00004 -0.00022 -0.00019 0.00018 0.00028 55 3S -0.00020 0.00410 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3PX 0.16091 72 3PY 0.00000 0.04540 73 3PZ 0.00000 0.00000 0.03626 74 4XX 0.00000 0.00000 0.00000 0.00101 75 4YY 0.00000 0.00000 0.00000 0.00008 0.00115 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00021 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00017 -0.00003 0.00000 0.00000 81 2S 0.00000 0.00193 -0.00011 0.00000 -0.00001 82 7 H 1S 0.00000 -0.00127 0.00003 0.00000 0.00004 83 2S 0.00000 -0.00475 -0.00100 0.00007 0.00058 84 8 H 1S 0.00000 -0.00250 0.00011 0.00000 0.00001 85 2S 0.00000 -0.00931 0.00036 0.00007 -0.00031 86 9 H 1S 0.00000 0.01440 0.02906 -0.00076 -0.00043 87 2S 0.00000 0.01276 0.02382 -0.00085 -0.00049 76 77 78 79 80 76 4ZZ 0.00125 77 4XY 0.00000 0.00063 78 4XZ 0.00000 0.00000 0.00056 79 4YZ 0.00000 0.00000 0.00000 0.00154 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.20627 81 2S 0.00000 0.00000 0.00000 -0.00001 0.09591 82 7 H 1S -0.00003 0.00000 0.00000 0.00005 0.00000 83 2S -0.00050 0.00000 0.00000 0.00016 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 85 2S 0.00025 0.00000 0.00000 0.00025 -0.00038 86 9 H 1S 0.00270 0.00000 0.00000 0.00379 0.00000 87 2S 0.00285 0.00000 0.00000 0.00080 0.00000 81 82 83 84 85 81 2S 0.11525 82 7 H 1S 0.00000 0.20627 83 2S -0.00006 0.09591 0.11525 84 8 H 1S -0.00053 0.00000 0.00000 0.20943 85 2S -0.00253 0.00000 -0.00011 0.10680 0.14429 86 9 H 1S 0.00000 0.00000 -0.00053 0.00000 -0.00035 87 2S -0.00011 -0.00038 -0.00253 -0.00035 -0.00180 86 87 86 9 H 1S 0.20943 87 2S 0.10680 0.14429 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98790 3 2PX 1.99106 4 2PY 1.98727 5 2PZ 1.98907 6 3S 1.40310 7 3PX 1.14524 8 3PY 0.84234 9 3PZ 1.05162 10 4S 0.45801 11 4PX 0.54083 12 4PY 0.09077 13 4PZ 0.21881 14 5XX -0.02571 15 5YY 0.00563 16 5ZZ -0.00352 17 5XY 0.01826 18 5XZ 0.00782 19 5YZ 0.04508 20 2 C 1S 1.99185 21 2S 0.69734 22 2PX 0.61496 23 2PY 0.72289 24 2PZ 0.71435 25 3S 0.58917 26 3PX 0.49122 27 3PY 0.26979 28 3PZ 0.23918 29 4XX -0.02616 30 4YY 0.01696 31 4ZZ 0.00062 32 4XY 0.00259 33 4XZ 0.00717 34 4YZ 0.01341 35 3 C 1S 1.99185 36 2S 0.69734 37 2PX 0.61496 38 2PY 0.72289 39 2PZ 0.71435 40 3S 0.58917 41 3PX 0.49122 42 3PY 0.26979 43 3PZ 0.23918 44 4XX -0.02616 45 4YY 0.01696 46 4ZZ 0.00062 47 4XY 0.00259 48 4XZ 0.00717 49 4YZ 0.01341 50 4 C 1S 1.99179 51 2S 0.70239 52 2PX 0.58849 53 2PY 0.74203 54 2PZ 0.75357 55 3S 0.48847 56 3PX 0.43417 57 3PY 0.20571 58 3PZ 0.18709 59 4XX -0.02556 60 4YY 0.00253 61 4ZZ 0.00933 62 4XY 0.00528 63 4XZ 0.00451 64 4YZ 0.01318 65 5 C 1S 1.99179 66 2S 0.70239 67 2PX 0.58849 68 2PY 0.74203 69 2PZ 0.75357 70 3S 0.48847 71 3PX 0.43417 72 3PY 0.20571 73 3PZ 0.18709 74 4XX -0.02556 75 4YY 0.00253 76 4ZZ 0.00933 77 4XY 0.00528 78 4XZ 0.00451 79 4YZ 0.01318 80 6 H 1S 0.51680 81 2S 0.30484 82 7 H 1S 0.51680 83 2S 0.30484 84 8 H 1S 0.52219 85 2S 0.33173 86 9 H 1S 0.52219 87 2S 0.33173 Condensed to atoms (all electrons): Mulliken charges: 1 1 S 0.247794 2 C -0.345334 3 C -0.345334 4 C -0.103003 5 C -0.103003 6 H 0.178354 7 H 0.178354 8 H 0.146086 9 H 0.146086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.247794 2 C -0.166980 3 C -0.166980 4 C 0.043083 5 C 0.043083 Electronic spatial extent (au): = 398.7874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6515 Tot= 0.6515 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -88.975489 120.987372 2 (B2)--O -10.283446 15.878937 3 (A1)--O -10.283437 15.880733 4 (A1)--O -10.262295 15.874090 5 (B2)--O -10.261863 15.883734 6 (A1)--O -8.038112 18.487946 7 (B2)--O -6.003102 17.497586 8 (A1)--O -5.999168 17.500430 9 (B1)--O -5.996004 17.523434 10 (A1)--O -0.960370 1.698281 11 (A1)--O -0.809699 1.989144 12 (B2)--O -0.800660 1.630238 13 (A1)--O -0.633230 1.574559 14 (B2)--O -0.621166 1.427991 15 (A1)--O -0.583125 1.147771 16 (B2)--O -0.476200 1.322728 17 (A1)--O -0.452513 1.414766 18 (B2)--O -0.445197 1.574363 19 (B1)--O -0.444497 1.139344 20 (A1)--O -0.400587 1.911619 21 (B1)--O -0.302015 1.571195 22 (A2)--O -0.289354 1.159714 23 (B1)--V 0.043479 1.484262 24 (B2)--V 0.090752 1.521712 25 (A2)--V 0.128073 1.384859 26 (A1)--V 0.153006 0.882126 27 (A1)--V 0.163633 1.719847 28 (B2)--V 0.205977 0.986296 29 (B2)--V 0.229867 1.182114 30 (A1)--V 0.230322 0.962512 31 (A1)--V 0.303091 1.296681 32 (B2)--V 0.353340 1.481613 33 (A1)--V 0.361225 1.790145 34 (B1)--V 0.425042 2.134197 35 (A1)--V 0.453787 2.347599 36 (B2)--V 0.483003 2.613175 37 (B2)--V 0.512974 1.728422 38 (A1)--V 0.540342 2.177137 39 (A1)--V 0.597472 1.717712 40 (B1)--V 0.610971 2.042727 41 (A2)--V 0.639190 2.121275 42 (B2)--V 0.659908 2.438234 43 (A1)--V 0.683955 2.196553 44 (B1)--V 0.710804 2.275712 45 (A2)--V 0.718347 2.309718 46 (B2)--V 0.857118 2.226036 47 (B1)--V 0.860704 2.212940 48 (A1)--V 0.869938 2.505526 49 (A2)--V 0.875429 2.182263 50 (B2)--V 0.898587 2.572126 51 (A1)--V 0.918840 2.659789 52 (B2)--V 0.923310 2.866551 53 (A1)--V 0.980926 2.613136 54 (B2)--V 0.988041 2.504971 55 (A1)--V 1.057933 2.427885 56 (B2)--V 1.088736 2.695116 57 (A1)--V 1.129117 2.645266 58 (A1)--V 1.152856 2.132068 59 (B2)--V 1.188352 2.285253 60 (B2)--V 1.235187 2.578287 61 (A1)--V 1.388954 2.593151 62 (B1)--V 1.437849 2.526725 63 (B1)--V 1.495586 2.595100 64 (B2)--V 1.533768 2.595385 65 (A2)--V 1.577058 2.722976 66 (A2)--V 1.805878 2.936679 67 (A1)--V 1.889540 3.216943 68 (B1)--V 1.931506 3.109981 69 (A1)--V 1.959732 3.387849 70 (A1)--V 2.033035 3.382130 71 (B2)--V 2.097803 3.596897 72 (B2)--V 2.264787 3.755273 73 (B2)--V 2.302307 3.703503 74 (A1)--V 2.334143 4.098928 75 (B1)--V 2.335885 3.491623 76 (A2)--V 2.343385 3.489934 77 (A2)--V 2.543885 3.723063 78 (A1)--V 2.561202 4.099467 79 (B2)--V 2.677879 4.278345 80 (A1)--V 2.724765 4.577294 81 (B2)--V 2.958806 4.869483 82 (B2)--V 3.078361 4.601423 83 (A1)--V 4.017802 12.619248 84 (B2)--V 4.179640 10.148733 85 (A1)--V 4.186132 10.210643 86 (A1)--V 4.384940 10.447285 87 (B2)--V 4.509534 10.142828 Total kinetic energy from orbitals= 5.501519486928D+02 1\1\GINC-NODE9\SP\RCAM-B3LYP\6-31G(d)\C4H4S1\ROOT\11-Apr-2016\0\\#T gf print pop(full) CAM-B3LYP 6-31g* Density\\\0,1\S,0,0.,1.76259022,0.\C, 0,1.236399,0.55997322,0.\C,0,-1.236399,0.55997322,0.\C,0,0.713765,-0.6 9615078,0.\C,0,-0.713765,-0.69615078,0.\H,0,2.27772,0.84976922,0.\H,0, -2.27772,0.84976922,0.\H,0,1.319056,-1.59488678,0.\H,0,-1.319056,-1.59 488678,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-552.9003553\RMSD=8. 100e-09\Dipole=0.,-0.2563275,0.\Quadrupole=2.9999325,0.3751067,-3.3750 392,0.,0.,0.\PG=C02V [C2(S1),SGV(C4H4)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 20.2 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Apr 11 15:45:25 2016.