Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609261/Gau-26590.inp" -scrdir="/scratch/webmo-5066/609261/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26591. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity ------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; -------- C5H9(+1) -------- 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 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 7 B10 2 A9 1 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.309 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 0. D6 180. D7 0. D8 180. D9 180. D10 -60. D11 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 6 0 -1.333679 0.000000 2.310000 8 6 0 -2.467306 0.000000 1.655500 9 1 0 -3.411274 0.000000 2.200500 10 1 0 -2.467306 0.000000 0.565500 11 1 0 -1.333679 0.000000 3.400000 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 C 2.667358 1.540000 2.667358 2.690791 3.369283 8 C 2.971242 2.470008 3.856924 3.994074 4.479323 9 H 4.059432 3.474630 4.746216 4.696723 5.392695 10 H 2.531282 2.652782 4.182197 4.572059 4.701617 11 H 3.652219 2.288733 2.881475 2.468251 3.621356 12 H 1.090000 2.163046 3.566881 4.324332 3.898998 13 H 1.090000 2.163046 2.934438 3.898998 3.303401 14 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 C 3.369283 0.000000 8 C 4.479323 1.309000 0.000000 9 H 5.392695 2.080479 1.090000 0.000000 10 H 4.701617 2.080479 1.090000 1.887935 0.000000 11 H 3.621356 1.090000 2.080479 2.399000 3.052786 12 H 3.898998 2.690791 2.479569 3.500693 1.713274 13 H 2.782839 3.369283 3.708765 4.771976 3.246841 14 H 3.303401 3.369283 3.708765 4.771976 3.246841 11 12 13 14 11 H 0.000000 12 H 3.775755 0.000000 13 H 4.285795 1.779963 0.000000 14 H 4.285795 1.779963 1.779963 0.000000 Stoichiometry C5H9(1+) Framework group CS[SG(C5H5),X(H4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538861 -0.383026 0.000000 2 6 0 0.205181 0.386974 0.000000 3 6 0 0.205181 1.926974 0.000000 4 1 0 -0.822480 2.290308 0.000000 5 1 0 0.719012 2.290308 0.889981 6 1 0 0.719012 2.290308 -0.889981 7 6 0 -1.128498 -0.383026 -0.000000 8 6 0 -1.128498 -1.692026 -0.000000 9 1 0 -2.072465 -2.237026 -0.000000 10 1 0 -0.184530 -2.237026 -0.000000 11 1 0 -2.072465 0.161974 -0.000000 12 1 0 1.339685 -1.454674 -0.000000 13 1 0 2.110432 -0.119702 -0.889981 14 1 0 2.110432 -0.119702 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6837460 3.7682612 2.6117643 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 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 69 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 164.5078501435 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+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= 93 RedAO= T EigKep= 3.06D-03 NBF= 69 24 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 69 24 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=14625014. 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) = -195.628725795 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.51168 -10.42592 -10.41849 -10.39505 -10.39096 Alpha occ. eigenvalues -- -1.03960 -0.96888 -0.90853 -0.82227 -0.73991 Alpha occ. eigenvalues -- -0.69222 -0.66262 -0.64368 -0.60738 -0.59959 Alpha occ. eigenvalues -- -0.59471 -0.57031 -0.55801 -0.51380 Alpha virt. eigenvalues -- -0.32982 -0.16495 -0.08549 -0.07473 -0.05983 Alpha virt. eigenvalues -- -0.04369 -0.02384 -0.01048 -0.00975 0.00196 Alpha virt. eigenvalues -- 0.02219 0.05478 0.06604 0.13888 0.19691 Alpha virt. eigenvalues -- 0.26229 0.30023 0.30268 0.33395 0.35624 Alpha virt. eigenvalues -- 0.38263 0.40774 0.45474 0.47554 0.47935 Alpha virt. eigenvalues -- 0.49750 0.51610 0.56230 0.57847 0.64536 Alpha virt. eigenvalues -- 0.66989 0.67478 0.71214 0.71559 0.74860 Alpha virt. eigenvalues -- 0.75899 0.77587 0.78501 0.82153 0.92935 Alpha virt. eigenvalues -- 0.93535 1.03958 1.10946 1.18459 1.20052 Alpha virt. eigenvalues -- 1.24227 1.26461 1.43503 1.48763 1.59774 Alpha virt. eigenvalues -- 1.62905 1.64796 1.68231 1.74010 1.82686 Alpha virt. eigenvalues -- 1.87123 1.94733 1.97080 1.98444 2.02432 Alpha virt. eigenvalues -- 2.07409 2.14437 2.15248 2.22823 2.25684 Alpha virt. eigenvalues -- 2.33596 2.42227 2.61269 2.68465 3.78933 Alpha virt. eigenvalues -- 3.92126 4.04272 4.07973 4.24786 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.51168 -10.42592 -10.41849 -10.39505 -10.39096 1 1 C 1S 0.00080 -0.00013 -0.00008 0.99291 0.00106 2 2S -0.00011 -0.00011 -0.00001 0.05032 -0.00021 3 2PX 0.00024 0.00006 0.00008 -0.00027 -0.00002 4 2PY -0.00006 0.00004 -0.00004 0.00018 -0.00015 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00314 0.00058 -0.00076 -0.01834 0.00137 7 3PX -0.00173 -0.00011 0.00045 0.00145 -0.00025 8 3PY 0.00027 -0.00016 0.00031 -0.00040 0.00050 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00038 -0.00007 -0.00004 -0.00927 -0.00003 11 4YY -0.00023 -0.00001 0.00006 -0.00916 -0.00012 12 4ZZ -0.00008 -0.00008 -0.00003 -0.00910 -0.00013 13 4XY 0.00020 -0.00001 -0.00002 0.00007 0.00001 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 0.99307 -0.00011 -0.00127 -0.00102 -0.00098 17 2S 0.04787 -0.00010 -0.00028 -0.00017 -0.00016 18 2PX -0.00005 0.00002 0.00019 -0.00019 0.00003 19 2PY -0.00007 0.00010 0.00015 0.00015 -0.00023 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01490 -0.00018 0.00476 0.00429 0.00410 22 3PX 0.00072 -0.00027 -0.00170 0.00228 -0.00063 23 3PY 0.00080 -0.00074 -0.00230 -0.00254 0.00293 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00880 0.00002 -0.00049 -0.00036 -0.00014 26 4YY -0.00881 0.00001 -0.00026 -0.00023 -0.00045 27 4ZZ -0.00895 -0.00003 -0.00017 -0.00014 -0.00014 28 4XY -0.00001 0.00004 -0.00015 0.00018 0.00003 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 0.00078 -0.00004 -0.00012 -0.00118 0.99290 32 2S -0.00009 -0.00011 -0.00011 -0.00033 0.05024 33 2PX 0.00007 -0.00001 0.00002 -0.00013 0.00011 34 2PY 0.00025 -0.00001 0.00003 0.00005 -0.00035 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00273 0.00078 0.00069 0.00168 -0.01759 37 3PX -0.00057 0.00006 0.00024 0.00026 0.00002 38 3PY -0.00149 -0.00041 -0.00026 -0.00057 0.00150 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00011 -0.00002 -0.00001 -0.00007 -0.00916 41 4YY -0.00049 0.00001 0.00000 -0.00003 -0.00932 42 4ZZ -0.00007 -0.00003 -0.00006 -0.00011 -0.00912 43 4XY 0.00001 0.00001 -0.00004 0.00005 -0.00002 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 -0.00011 -0.00003 -0.00002 -0.00002 -0.00000 47 2S -0.00036 0.00009 0.00005 0.00018 0.00268 48 5 H 1S -0.00014 -0.00003 -0.00001 -0.00008 -0.00004 49 2S 0.00037 -0.00002 -0.00006 -0.00027 0.00274 50 6 H 1S -0.00014 -0.00003 -0.00001 -0.00008 -0.00004 51 2S 0.00037 -0.00002 -0.00006 -0.00027 0.00274 52 7 C 1S 0.00099 0.07032 0.99029 0.00008 0.00008 53 2S -0.00022 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0.07938 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67849 3 2PX 0.67901 4 2PY 0.73073 5 2PZ 0.73890 6 3S 0.67920 7 3PX 0.27301 8 3PY 0.32934 9 3PZ 0.39333 10 4XX -0.00221 11 4YY 0.00528 12 4ZZ 0.00840 13 4XY 0.00650 14 4XZ 0.00632 15 4YZ 0.00262 16 2 C 1S 1.99234 17 2S 0.77017 18 2PX 0.76317 19 2PY 0.78045 20 2PZ 0.26068 21 3S 0.59429 22 3PX 0.19716 23 3PY 0.20680 24 3PZ 0.21416 25 4XX 0.00170 26 4YY 0.00223 27 4ZZ -0.02337 28 4XY 0.01321 29 4XZ 0.00499 30 4YZ 0.00481 31 3 C 1S 1.99186 32 2S 0.68001 33 2PX 0.76272 34 2PY 0.64987 35 2PZ 0.73473 36 3S 0.67954 37 3PX 0.38714 38 3PY 0.22800 39 3PZ 0.38573 40 4XX 0.00712 41 4YY -0.00233 42 4ZZ 0.00846 43 4XY 0.00500 44 4XZ 0.00652 45 4YZ 0.00231 46 4 H 1S 0.51941 47 2S 0.25143 48 5 H 1S 0.50728 49 2S 0.23897 50 6 H 1S 0.50728 51 2S 0.23897 52 7 C 1S 1.99185 53 2S 0.71443 54 2PX 0.71012 55 2PY 0.78064 56 2PZ 0.57246 57 3S 0.50960 58 3PX 0.22429 59 3PY 0.15838 60 3PZ 0.41368 61 4XX 0.00952 62 4YY 0.00409 63 4ZZ -0.02353 64 4XY 0.01548 65 4XZ 0.00097 66 4YZ 0.00298 67 8 C 1S 1.99191 68 2S 0.73375 69 2PX 0.79022 70 2PY 0.81287 71 2PZ 0.41501 72 3S 0.63660 73 3PX 0.35117 74 3PY 0.20163 75 3PZ 0.29416 76 4XX 0.01669 77 4YY 0.00396 78 4ZZ -0.02601 79 4XY 0.01363 80 4XZ 0.00003 81 4YZ 0.00602 82 9 H 1S 0.51497 83 2S 0.23260 84 10 H 1S 0.52410 85 2S 0.25100 86 11 H 1S 0.51829 87 2S 0.25418 88 12 H 1S 0.52809 89 2S 0.26548 90 13 H 1S 0.50780 91 2S 0.23773 92 14 H 1S 0.50780 93 2S 0.23773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178975 0.366554 -0.056005 0.003312 -0.001463 -0.001463 2 C 0.366554 4.817566 0.350695 -0.031694 -0.020037 -0.020037 3 C -0.056005 0.350695 5.176836 0.373551 0.359014 0.359014 4 H 0.003312 -0.031694 0.373551 0.465180 -0.020360 -0.020360 5 H -0.001463 -0.020037 0.359014 -0.020360 0.441040 -0.014026 6 H -0.001463 -0.020037 0.359014 -0.020360 -0.014026 0.441040 7 C -0.044985 0.453922 -0.038077 -0.002651 0.001233 0.001233 8 C -0.014801 -0.022563 0.004771 0.000271 -0.000183 -0.000183 9 H 0.000452 0.003315 -0.000101 -0.000008 0.000002 0.000002 10 H 0.001702 -0.010414 0.000155 0.000013 -0.000005 -0.000005 11 H 0.002730 -0.032010 -0.003713 0.003793 0.000024 0.000024 12 H 0.364835 -0.029096 0.003640 -0.000120 -0.000045 -0.000045 13 H 0.360478 -0.021699 -0.001547 -0.000040 0.000230 0.000830 14 H 0.360478 -0.021699 -0.001547 -0.000040 0.000830 0.000230 7 8 9 10 11 12 1 C -0.044985 -0.014801 0.000452 0.001702 0.002730 0.364835 2 C 0.453922 -0.022563 0.003315 -0.010414 -0.032010 -0.029096 3 C -0.038077 0.004771 -0.000101 0.000155 -0.003713 0.003640 4 H -0.002651 0.000271 -0.000008 0.000013 0.003793 -0.000120 5 H 0.001233 -0.000183 0.000002 -0.000005 0.000024 -0.000045 6 H 0.001233 -0.000183 0.000002 -0.000005 0.000024 -0.000045 7 C 4.858341 0.562850 -0.024769 -0.047160 0.372368 -0.010600 8 C 0.562850 5.016349 0.364550 0.368224 -0.040949 0.003709 9 H -0.024769 0.364550 0.428942 -0.020528 -0.004265 -0.000011 10 H -0.047160 0.368224 -0.020528 0.467362 0.004137 0.012063 11 H 0.372368 -0.040949 -0.004265 0.004137 0.470477 -0.000036 12 H -0.010600 0.003709 -0.000011 0.012063 -0.000036 0.490751 13 H 0.001624 -0.000198 -0.000005 -0.000226 -0.000056 -0.020739 14 H 0.001624 -0.000198 -0.000005 -0.000226 -0.000056 -0.020739 13 14 1 C 0.360478 0.360478 2 C -0.021699 -0.021699 3 C -0.001547 -0.001547 4 H -0.000040 -0.000040 5 H 0.000230 0.000830 6 H 0.000830 0.000230 7 C 0.001624 0.001624 8 C -0.000198 -0.000198 9 H -0.000005 -0.000005 10 H -0.000226 -0.000226 11 H -0.000056 -0.000056 12 H -0.020739 -0.020739 13 H 0.441912 -0.015031 14 H -0.015031 0.441912 Mulliken charges: 1 1 C -0.520799 2 C 0.217199 3 C -0.526684 4 H 0.229154 5 H 0.253747 6 H 0.253747 7 C -0.084954 8 C -0.241649 9 H 0.252428 10 H 0.224908 11 H 0.227533 12 H 0.206434 13 H 0.254468 14 H 0.254468 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194571 2 C 0.217199 3 C 0.209963 7 C 0.142579 8 C 0.235688 Electronic spatial extent (au): = 493.0536 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0510 Y= -0.2358 Z= 0.0000 Tot= 0.2413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8179 YY= -17.1781 ZZ= -29.4588 XY= 3.6911 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3337 YY= 4.9735 ZZ= -7.3072 XY= 3.6911 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9529 YYY= -1.6093 ZZZ= -0.0000 XYY= -5.4462 XXY= -5.9413 XXZ= 0.0000 XZZ= 4.5851 YZZ= 3.1983 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.7514 YYYY= -283.5891 ZZZZ= -40.0775 XXXY= -25.6899 XXXZ= 0.0000 YYYX= -18.0956 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -78.8756 XXZZ= -45.4751 YYZZ= -60.6274 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -10.6133 N-N= 1.645078501435D+02 E-N=-7.720899649011D+02 KE= 1.934512696805D+02 Symmetry A' KE= 1.873667630405D+02 Symmetry A" KE= 6.084506640022D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.511678 15.892005 2 O -10.425923 15.877216 3 O -10.418492 15.881116 4 O -10.395055 15.881292 5 O -10.390958 15.881108 6 O -1.039598 1.464542 7 O -0.968884 1.537862 8 O -0.908532 1.361146 9 O -0.822271 1.429568 10 O -0.739908 1.273804 11 O -0.692225 1.109766 12 O -0.662620 1.186102 13 O -0.643679 0.927146 14 O -0.607382 1.211688 15 O -0.599586 1.037461 16 O -0.594710 1.129534 17 O -0.570310 1.313329 18 O -0.558013 1.253303 19 O -0.513798 1.077646 20 V -0.329819 1.305882 21 V -0.164946 1.420969 22 V -0.085490 1.067098 23 V -0.074730 0.989289 24 V -0.059829 1.062987 25 V -0.043691 1.243364 26 V -0.023844 1.701869 27 V -0.010477 1.149145 28 V -0.009751 0.954396 29 V 0.001959 0.936381 30 V 0.022192 1.387820 31 V 0.054779 1.588289 32 V 0.066038 1.263953 33 V 0.138878 1.379917 34 V 0.196906 1.440304 35 V 0.262290 1.684376 36 V 0.300234 1.882890 37 V 0.302682 1.905228 38 V 0.333950 1.949559 39 V 0.356243 1.829594 40 V 0.382630 1.725320 41 V 0.407735 1.931778 42 V 0.454738 1.696292 43 V 0.475542 2.135704 44 V 0.479348 2.663960 45 V 0.497500 2.320353 46 V 0.516098 2.000330 47 V 0.562297 1.950595 48 V 0.578467 2.310429 49 V 0.645356 2.556438 50 V 0.669894 2.583859 51 V 0.674781 2.482645 52 V 0.712141 2.435950 53 V 0.715589 2.496040 54 V 0.748596 2.536573 55 V 0.758986 2.597882 56 V 0.775866 2.565079 57 V 0.785006 2.538321 58 V 0.821527 2.534518 59 V 0.929352 2.293503 60 V 0.935350 2.235556 61 V 1.039576 2.249711 62 V 1.109461 2.485102 63 V 1.184593 2.447739 64 V 1.200515 2.580022 65 V 1.242266 2.479296 66 V 1.264609 2.693213 67 V 1.435034 2.796302 68 V 1.487631 3.114365 69 V 1.597740 3.154785 70 V 1.629054 3.217920 71 V 1.647963 3.204019 72 V 1.682309 3.052735 73 V 1.740101 3.270530 74 V 1.826862 3.281611 75 V 1.871229 3.362510 76 V 1.947328 3.520071 77 V 1.970797 3.432861 78 V 1.984440 3.609851 79 V 2.024320 3.587298 80 V 2.074095 3.649367 81 V 2.144367 3.691670 82 V 2.152476 3.699062 83 V 2.228230 3.724532 84 V 2.256843 3.956650 85 V 2.335963 4.216943 86 V 2.422268 4.331771 87 V 2.612691 4.652151 88 V 2.684646 4.647207 89 V 3.789326 10.021399 90 V 3.921257 10.104569 91 V 4.042716 10.121625 92 V 4.079730 10.289509 93 V 4.247859 10.172534 Total kinetic energy from orbitals= 1.934512696805D+02 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C5H9(1+)\AVANAARTSEN\11-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity\\C5H9(+ 1)\\1,1\C\C,1,1.54\C,2,1.54,1,120.\H,3,1.09,2,109.47122063,1,180.,0\H, 3,1.09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063,1,60.,0\C,2,1.5 4,1,120.,3,180.,0\C,7,1.309,2,120.,1,0.,0\H,8,1.09,7,120.,2,180.,0\H,8 ,1.09,7,120.,2,0.,0\H,7,1.09,2,120.,1,180.,0\H,1,1.09,2,109.47122063,3 ,180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063,3,60. ,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-195.6287258\RMSD=8.066e-09 \Dipole=-0.0702997,0.,-0.0637717\Quadrupole=5.5835891,-5.4327167,-0.15 08725,0.,-0.5222558,0.\PG=CS [SG(C5H5),X(H4)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:06:10 2019.