Entering Gaussian System, Link 0=g09 Initial command: /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe "/scr/82014.mgmt.skoltech.ru/furan_molec_CAM-B3LYPp2p_mgf/Gau-5803.inp" -scrdir="/scr/82014.mgmt.skoltech.ru/furan_molec_CAM-B3LYPp2p_mgf/" Entering Link 1 = /home/Andriy.Zhugayevych/local/gaussian/g09/l1.exe PID= 5811. 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 5-Oct-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=24GB --------------------------------------------- #T CAM-B3LYP 6-31G* gfprint pop(full) Density --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 1.37634 0. C 1.0895 0.56802 0. C -1.0895 0.56802 0. C 0.71633 -0.73372 0. C -0.71633 -0.73372 0. H 2.04488 1.06902 0. H -2.04488 1.06902 0. H 1.37287 -1.5915 0. H -1.37287 -1.5915 0. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.356610 0.000000 3 C 1.356610 2.179004 0.000000 4 C 2.228334 1.354172 2.226110 0.000000 5 C 2.228334 2.226110 1.354172 1.432666 0.000000 6 H 2.067841 1.078766 3.174165 2.239393 3.297594 7 H 2.067841 3.174165 1.078766 3.297594 2.239393 8 H 3.269995 2.178037 3.275185 1.080204 2.258446 9 H 3.269995 3.275185 2.178037 2.258446 1.080204 6 7 8 9 6 H 0.000000 7 H 4.089752 0.000000 8 H 2.744076 4.331209 0.000000 9 H 4.331209 2.744076 2.745746 0.000000 Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.154745 2 6 0 0.000000 1.089502 0.346428 3 6 0 0.000000 -1.089502 0.346428 4 6 0 0.000000 0.716333 -0.955312 5 6 0 0.000000 -0.716333 -0.955312 6 1 0 0.000000 2.044876 0.847423 7 1 0 0.000000 -2.044876 0.847423 8 1 0 0.000000 1.372873 -1.813097 9 1 0 0.000000 -1.372873 -1.813097 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5298652 9.3361652 4.7160104 AO basis set (Overlap normalization): Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 2.182151593349 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 2.182151593349 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 2.182151593349 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 2.182151593349 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 2.058860401231 0.654653834794 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 6 SP 3 bf 17 - 20 0.000000000000 2.058860401231 0.654653834794 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 7 SP 1 bf 21 - 24 0.000000000000 2.058860401231 0.654653834794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 2.058860401231 0.654653834794 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000000000000 -2.058860401231 0.654653834794 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 10 SP 3 bf 32 - 35 0.000000000000 -2.058860401231 0.654653834794 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 11 SP 1 bf 36 - 39 0.000000000000 -2.058860401231 0.654653834794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000000000000 -2.058860401231 0.654653834794 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.000000000000 1.353673189948 -1.805278261429 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 14 SP 3 bf 47 - 50 0.000000000000 1.353673189948 -1.805278261429 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 15 SP 1 bf 51 - 54 0.000000000000 1.353673189948 -1.805278261429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.000000000000 1.353673189948 -1.805278261429 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.000000000000 -1.353673189948 -1.805278261429 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 18 SP 3 bf 62 - 65 0.000000000000 -1.353673189948 -1.805278261429 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 19 SP 1 bf 66 - 69 0.000000000000 -1.353673189948 -1.805278261429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.000000000000 -1.353673189948 -1.805278261429 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 0.000000000000 3.864255615711 1.601397178739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 0.000000000000 3.864255615711 1.601397178739 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 0.000000000000 -3.864255615711 1.601397178739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 0.000000000000 -3.864255615711 1.601397178739 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.000000000000 2.594353985233 -3.426256992326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.000000000000 2.594353985233 -3.426256992326 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.000000000000 -2.594353985233 -3.426256992326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.000000000000 -2.594353985233 -3.426256992326 0.1612777588D+00 0.1000000000D+01 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.3649194332 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (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) = -229.905210737 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.28358 -10.30376 -10.30373 -10.25502 -10.25460 Alpha occ. eigenvalues -- -1.18865 -0.87449 -0.82017 -0.66698 -0.63713 Alpha occ. eigenvalues -- -0.61001 -0.51683 -0.50622 -0.47191 -0.45747 Alpha occ. eigenvalues -- -0.43143 -0.33323 -0.28113 Alpha virt. eigenvalues -- 0.07497 0.13630 0.17025 0.19815 0.20857 Alpha virt. eigenvalues -- 0.21979 0.25249 0.26655 0.37125 0.43556 Alpha virt. eigenvalues -- 0.50229 0.57403 0.59253 0.64386 0.64833 Alpha virt. eigenvalues -- 0.64986 0.65909 0.67616 0.69673 0.73888 Alpha virt. eigenvalues -- 0.74293 0.86370 0.89440 0.90898 0.96973 Alpha virt. eigenvalues -- 0.97273 1.05097 1.05288 1.08380 1.10477 Alpha virt. eigenvalues -- 1.20492 1.20904 1.41665 1.44744 1.45473 Alpha virt. eigenvalues -- 1.46721 1.60296 1.63037 1.64170 1.64252 Alpha virt. eigenvalues -- 1.75246 1.92008 2.01218 2.09746 2.13875 Alpha virt. eigenvalues -- 2.17265 2.27590 2.30390 2.34034 2.34106 Alpha virt. eigenvalues -- 2.40150 2.48179 2.66112 2.69805 2.70601 Alpha virt. eigenvalues -- 2.78640 2.86393 3.02415 3.03553 3.18263 Alpha virt. eigenvalues -- 4.01358 4.22293 4.22981 4.35896 4.53558 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.28358 -10.30376 -10.30373 -10.25502 -10.25460 1 1 O 1S 0.99276 0.00000 0.00001 0.00009 0.00000 2 2S 0.02576 0.00000 0.00079 0.00034 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00005 0.00000 0.00000 0.00001 5 2PZ -0.00098 0.00000 -0.00008 -0.00009 0.00000 6 3S 0.01271 0.00000 -0.00297 -0.00248 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00119 0.00000 0.00000 -0.00065 9 3PZ -0.00026 0.00000 0.00225 0.00077 0.00000 10 4XX -0.00803 0.00000 0.00080 0.00023 0.00000 11 4YY -0.00811 0.00000 -0.00041 0.00026 0.00000 12 4ZZ -0.00812 0.00000 -0.00024 0.00031 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 0.00059 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.70201 0.70191 -0.00561 -0.00571 17 2S 0.00033 0.03515 0.03451 -0.00068 -0.00068 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00034 -0.00087 -0.00088 0.00003 0.00014 20 2PZ 0.00027 0.00051 0.00063 0.00030 0.00015 21 3S -0.00154 -0.01148 -0.00542 0.00456 0.00737 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00093 0.00301 -0.00174 -0.00147 -0.00273 24 3PZ -0.00101 0.00348 -0.00011 -0.00172 -0.00253 25 4XX -0.00001 -0.00674 -0.00700 -0.00006 -0.00007 26 4YY 0.00003 -0.00640 -0.00616 -0.00004 -0.00016 27 4ZZ 0.00012 -0.00646 -0.00644 -0.00015 -0.00023 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 -0.00008 -0.00010 -0.00011 -0.00002 -0.00009 31 3 C 1S 0.00000 -0.70201 0.70191 -0.00561 0.00571 32 2S 0.00033 -0.03515 0.03451 -0.00068 0.00068 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00034 -0.00087 0.00088 -0.00003 0.00014 35 2PZ 0.00027 -0.00051 0.00063 0.00030 -0.00015 36 3S -0.00154 0.01148 -0.00542 0.00456 -0.00737 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00093 0.00301 0.00174 0.00147 -0.00273 39 3PZ -0.00101 -0.00348 -0.00011 -0.00172 0.00253 40 4XX -0.00001 0.00674 -0.00700 -0.00006 0.00007 41 4YY 0.00003 0.00640 -0.00616 -0.00004 0.00016 42 4ZZ 0.00012 0.00646 -0.00644 -0.00015 0.00023 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 0.00008 -0.00010 0.00011 0.00002 -0.00009 46 4 C 1S 0.00000 0.00533 0.00529 0.70182 0.70211 47 2S 0.00008 -0.00016 -0.00003 0.03510 0.03574 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00006 -0.00003 -0.00015 0.00000 -0.00032 50 2PZ -0.00006 -0.00018 -0.00029 0.00015 0.00030 51 3S -0.00033 0.00760 0.00138 -0.00813 -0.01909 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00044 -0.00022 0.00079 -0.00013 0.00453 54 3PZ 0.00011 0.00373 0.00011 -0.00185 -0.00440 55 4XX -0.00002 -0.00017 -0.00010 -0.00691 -0.00666 56 4YY -0.00004 -0.00031 -0.00011 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77 2S -0.00001 0.00000 0.00210 0.00041 0.00063 78 7 H 1S 0.00008 0.00052 -0.00025 -0.00002 -0.00004 79 2S -0.00001 0.00000 0.00210 0.00041 -0.00063 80 8 H 1S 0.00009 -0.00001 -0.00011 -0.00039 -0.00039 81 2S 0.00014 0.00045 -0.00029 0.00095 0.00012 82 9 H 1S 0.00009 0.00001 -0.00011 -0.00039 0.00039 83 2S 0.00014 -0.00045 -0.00029 0.00095 -0.00012 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -1.18865 -0.87449 -0.82017 -0.66698 -0.63713 1 1 O 1S -0.19369 0.07977 0.00000 0.00000 0.05124 2 2S 0.42389 -0.18944 0.00000 0.00000 -0.12539 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.26288 0.31112 0.00000 5 2PZ -0.12071 -0.04330 0.00000 0.00000 -0.01883 6 3S 0.42134 -0.20120 0.00000 0.00000 -0.15096 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.12318 0.14115 0.00000 9 3PZ -0.06306 -0.03025 0.00000 0.00000 -0.02602 10 4XX -0.01228 -0.00257 0.00000 0.00000 -0.00154 11 4YY 0.00338 -0.00439 0.00000 0.00000 0.00966 12 4ZZ 0.00512 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0.00019 -0.00287 0.00000 -0.00354 -0.00540 80 8 H 1S 0.00000 -0.00011 0.00000 -0.00038 -0.00008 81 2S 0.00014 -0.00201 0.00000 -0.00616 -0.00158 82 9 H 1S -0.00216 0.03303 0.00000 0.03551 0.06223 83 2S -0.00172 0.01672 0.00000 0.02200 0.03858 66 67 68 69 70 66 3S 0.22617 67 3PX 0.00000 0.17528 68 3PY 0.00000 0.00000 0.04815 69 3PZ 0.00000 0.00000 0.00000 0.04419 70 4XX -0.00755 0.00000 0.00000 0.00000 0.00101 71 4YY 0.00003 0.00000 0.00000 0.00000 0.00007 72 4ZZ 0.00164 0.00000 0.00000 0.00000 -0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00008 0.00000 0.00020 -0.00006 0.00000 77 2S 0.00102 0.00000 0.00223 -0.00061 0.00000 78 7 H 1S -0.00289 0.00000 -0.00193 -0.00248 0.00000 79 2S -0.01031 0.00000 -0.00583 -0.00806 0.00009 80 8 H 1S -0.00267 0.00000 -0.00220 -0.00003 0.00000 81 2S -0.01103 0.00000 -0.00797 -0.00047 0.00006 82 9 H 1S 0.04410 0.00000 0.01638 0.02582 -0.00078 83 2S 0.03373 0.00000 0.01456 0.02122 -0.00090 71 72 73 74 75 71 4YY 0.00119 72 4ZZ -0.00021 0.00110 73 4XY 0.00000 0.00000 0.00062 74 4XZ 0.00000 0.00000 0.00000 0.00067 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00142 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 78 7 H 1S 0.00002 -0.00002 0.00000 0.00000 0.00003 79 2S 0.00046 -0.00047 0.00000 0.00000 0.00010 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 81 2S -0.00034 0.00021 0.00000 0.00000 0.00023 82 9 H 1S 0.00001 0.00179 0.00000 0.00000 0.00381 83 2S 0.00018 0.00178 0.00000 0.00000 0.00075 76 77 78 79 80 76 6 H 1S 0.20989 77 2S 0.10030 0.12430 78 7 H 1S 0.00000 0.00000 0.20989 79 2S 0.00000 -0.00014 0.10030 0.12430 80 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.20851 81 2S -0.00007 -0.00026 0.00000 -0.00011 0.10439 82 9 H 1S 0.00000 0.00000 0.00000 -0.00016 0.00000 83 2S 0.00000 -0.00011 -0.00007 -0.00026 -0.00025 81 82 83 81 2S 0.13607 82 9 H 1S -0.00025 0.20851 83 2S -0.00146 0.10439 0.13607 Gross orbital populations: 1 1 1 O 1S 1.99239 2 2S 0.90322 3 2PX 1.02477 4 2PY 0.85266 5 2PZ 1.04584 6 3S 0.95532 7 3PX 0.64593 8 3PY 0.37641 9 3PZ 0.57349 10 4XX -0.01196 11 4YY 0.01050 12 4ZZ -0.00494 13 4XY 0.00844 14 4XZ 0.00548 15 4YZ 0.01375 16 2 C 1S 1.99170 17 2S 0.70369 18 2PX 0.63635 19 2PY 0.67071 20 2PZ 0.73167 21 3S 0.45429 22 3PX 0.43056 23 3PY 0.13045 24 3PZ 0.14165 25 4XX -0.02712 26 4YY 0.01647 27 4ZZ 0.00247 28 4XY 0.00574 29 4XZ 0.01039 30 4YZ 0.02715 31 3 C 1S 1.99170 32 2S 0.70369 33 2PX 0.63635 34 2PY 0.67071 35 2PZ 0.73167 36 3S 0.45429 37 3PX 0.43056 38 3PY 0.13045 39 3PZ 0.14165 40 4XX -0.02712 41 4YY 0.01647 42 4ZZ 0.00247 43 4XY 0.00574 44 4XZ 0.01039 45 4YZ 0.02715 46 4 C 1S 1.99179 47 2S 0.69604 48 2PX 0.60600 49 2PY 0.73530 50 2PZ 0.76168 51 3S 0.51693 52 3PX 0.45837 53 3PY 0.20401 54 3PZ 0.20345 55 4XX -0.02562 56 4YY 0.00347 57 4ZZ 0.01009 58 4XY 0.00519 59 4XZ 0.00510 60 4YZ 0.01213 61 5 C 1S 1.99179 62 2S 0.69604 63 2PX 0.60600 64 2PY 0.73530 65 2PZ 0.76168 66 3S 0.51693 67 3PX 0.45837 68 3PY 0.20401 69 3PZ 0.20345 70 4XX -0.02562 71 4YY 0.00347 72 4ZZ 0.01009 73 4XY 0.00519 74 4XZ 0.00510 75 4YZ 0.01213 76 6 H 1S 0.52317 77 2S 0.31734 78 7 H 1S 0.52317 79 2S 0.31734 80 8 H 1S 0.52107 81 2S 0.33269 82 9 H 1S 0.52107 83 2S 0.33269 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.391308 2 C 0.073850 3 C 0.073850 4 C -0.183928 5 C -0.183928 6 H 0.159490 7 H 0.159490 8 H 0.146242 9 H 0.146242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.391308 2 C 0.233340 3 C 0.233340 4 C -0.037686 5 C -0.037686 Electronic spatial extent (au): = 288.4020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6279 Tot= 0.6279 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.283578 29.028682 2 (B2)--O -10.303763 15.880392 3 (A1)--O -10.303734 15.879047 4 (A1)--O -10.255023 15.873341 5 (B2)--O -10.254605 15.882899 6 (A1)--O -1.188647 2.476312 7 (A1)--O -0.874487 1.784446 8 (B2)--O -0.820165 1.792138 9 (B2)--O -0.666977 1.666540 10 (A1)--O -0.637129 1.453771 11 (A1)--O -0.610010 1.304201 12 (B1)--O -0.516833 1.631512 13 (B2)--O -0.506220 1.564554 14 (B2)--O -0.471911 1.361164 15 (A1)--O -0.457470 1.551883 16 (A1)--O -0.431425 2.070031 17 (B1)--O -0.333230 1.525027 18 (A2)--O -0.281127 1.217205 19 (B1)--V 0.074973 1.715172 20 (A2)--V 0.136298 1.420552 21 (A1)--V 0.170246 0.971471 22 (A1)--V 0.198151 1.512591 23 (B2)--V 0.208565 1.042063 24 (B2)--V 0.219793 1.029607 25 (A1)--V 0.252487 1.476862 26 (B2)--V 0.266552 1.893263 27 (A1)--V 0.371247 1.410102 28 (B2)--V 0.435557 1.262372 29 (B2)--V 0.502291 2.574981 30 (A1)--V 0.574031 1.586962 31 (B1)--V 0.592525 1.993398 32 (A2)--V 0.643856 1.971243 33 (B2)--V 0.648334 2.390178 34 (A1)--V 0.649855 3.042162 35 (A1)--V 0.659087 2.129320 36 (B1)--V 0.676159 2.142081 37 (B2)--V 0.696733 2.276870 38 (A1)--V 0.738878 1.999957 39 (A2)--V 0.742928 2.266556 40 (B2)--V 0.863695 2.502397 41 (A1)--V 0.894401 2.720718 42 (B2)--V 0.908982 2.867749 43 (A1)--V 0.969731 2.497717 44 (B2)--V 0.972731 2.488487 45 (B1)--V 1.050968 3.528590 46 (A1)--V 1.052883 2.222221 47 (A1)--V 1.083803 2.689816 48 (B2)--V 1.104767 2.683269 49 (B2)--V 1.204923 2.527719 50 (A1)--V 1.209042 2.306871 51 (B1)--V 1.416645 2.503259 52 (A2)--V 1.447437 2.537007 53 (B2)--V 1.454733 2.788391 54 (B1)--V 1.467207 2.536797 55 (B2)--V 1.602965 2.666607 56 (A2)--V 1.630374 2.788645 57 (B1)--V 1.641704 2.740484 58 (A1)--V 1.642521 2.983681 59 (A1)--V 1.752459 2.863906 60 (A1)--V 1.920084 3.274278 61 (A1)--V 2.012181 3.499224 62 (B2)--V 2.097459 3.640602 63 (A1)--V 2.138749 3.659917 64 (B2)--V 2.172650 3.945775 65 (A2)--V 2.275902 3.409120 66 (A1)--V 2.303903 3.855583 67 (B2)--V 2.340343 3.608467 68 (B1)--V 2.341062 3.498600 69 (A2)--V 2.401497 3.568151 70 (B1)--V 2.481789 3.643318 71 (A2)--V 2.661117 3.837317 72 (A1)--V 2.698048 4.487109 73 (B2)--V 2.706008 4.322811 74 (A1)--V 2.786400 4.769650 75 (B2)--V 2.863926 4.704728 76 (A1)--V 3.024154 4.499661 77 (B2)--V 3.035535 4.766700 78 (B2)--V 3.182632 4.829110 79 (A1)--V 4.013578 10.688964 80 (B2)--V 4.222931 10.174114 81 (A1)--V 4.229809 10.548443 82 (A1)--V 4.358964 9.963790 83 (B2)--V 4.535579 10.227651 Total kinetic energy from orbitals= 2.278862893867D+02 1\1\GINC-NODE16\SP\RCAM-B3LYP\6-31G(d)\C4H4O1\ROOT\05-Oct-2016\0\\#T C AM-B3LYP 6-31G* gfprint pop(full) Density\\\0,1\O,0,0.,1.37634178,0.\C ,0,1.089502,0.56802478,0.\C,0,-1.089502,0.56802478,0.\C,0,0.716333,-0. 73371522,0.\C,0,-0.716333,-0.73371522,0.\H,0,2.044876,1.06901978,0.\H, 0,-2.044876,1.06901978,0.\H,0,1.372873,-1.59150022,0.\H,0,-1.372873,-1 .59150022,0.\\Version=ES64L-G09RevD.01\State=1-A1\HF=-229.9052107\RMSD =1.984e-09\Dipole=0.,-0.2470501,0.\Quadrupole=2.8209036,-0.1402058,-2. 6806979,0.,0.,0.\PG=C02V [C2(O1),SGV(C4H4)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 5 15:02:06 2016.