Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3072. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Benzene ( C6H6 ) ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.39634 0.00015 0.00001 H 2.48326 0.00028 0.00002 C 0.69799 1.20935 0.00002 C -0.69834 1.20922 0. C -1.39634 -0.00015 -0.00001 C -0.69799 -1.20935 -0.00002 C 0.69834 -1.20922 0. H 1.24136 2.15071 0.00003 H -1.24185 2.15049 0.00001 H -2.48326 -0.00031 -0.00002 H -1.24137 -2.15071 -0.00003 H 1.24186 -2.15048 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396338 0.000154 0.000012 2 1 0 2.483257 0.000282 0.000020 3 6 0 0.697989 1.209347 0.000018 4 6 0 -0.698342 1.209221 0.000005 5 6 0 -1.396336 -0.000146 -0.000013 6 6 0 -0.697987 -1.209350 -0.000019 7 6 0 0.698338 -1.209222 -0.000003 8 1 0 1.241361 2.150708 0.000032 9 1 0 -1.241850 2.150488 0.000009 10 1 0 -2.483257 -0.000308 -0.000024 11 1 0 -1.241366 -2.150707 -0.000033 12 1 0 1.241857 -2.150484 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086919 0.000000 3 C 1.396366 2.156159 0.000000 4 C 2.418580 3.403544 1.396331 0.000000 5 C 2.792674 3.879593 2.418485 1.396340 0.000000 6 C 2.418491 3.403458 2.792641 2.418571 1.396376 7 C 1.396351 2.156116 2.418569 2.792774 2.418579 8 H 2.156130 2.483272 1.086929 2.156119 3.403472 9 H 3.403523 4.301141 2.156089 1.086915 2.156176 10 H 3.879594 4.966514 3.403467 2.156126 1.086921 11 H 3.403481 4.301113 3.879569 3.403526 2.156137 12 H 2.156179 2.483318 3.403565 3.879690 3.403530 6 7 8 9 10 6 C 0.000000 7 C 1.396325 0.000000 8 H 3.879570 3.403528 0.000000 9 H 3.403572 3.879688 2.483211 0.000000 10 H 2.156147 3.403530 4.301121 2.483347 0.000000 11 H 1.086928 2.156118 4.966498 4.301195 2.483245 12 H 2.156091 1.086916 4.301192 4.966605 4.301132 11 12 11 H 0.000000 12 H 2.483224 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657387 -1.231910 0.000012 2 1 0 -1.169095 -2.190841 0.000020 3 6 0 0.738199 -1.185230 0.000018 4 6 0 1.395608 0.046660 0.000005 5 6 0 0.657393 1.231905 -0.000013 6 6 0 -0.738203 1.185230 -0.000019 7 6 0 -1.395607 -0.046656 -0.000003 8 1 0 1.312791 -2.107867 0.000032 9 1 0 2.481918 0.082904 0.000009 10 1 0 1.169071 2.190853 -0.000024 11 1 0 -1.312787 2.107871 -0.000033 12 1 0 -2.481918 -0.082913 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6890671 5.6886016 2.8444172 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.242280601246 -2.327972596588 0.000022407630 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 C1 Shell 2 SP 3 bf 2 - 5 -1.242280601246 -2.327972596588 0.000022407630 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 C1 Shell 3 SP 1 bf 6 - 9 -1.242280601246 -2.327972596588 0.000022407630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.242280601246 -2.327972596588 0.000022407630 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.209268606156 -4.140089670023 0.000037356309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -2.209268606156 -4.140089670023 0.000037356309 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.394993145797 -2.239760305292 0.000033791529 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 8 SP 3 bf 19 - 22 1.394993145797 -2.239760305292 0.000033791529 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 9 SP 1 bf 23 - 26 1.394993145797 -2.239760305292 0.000033791529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.394993145797 -2.239760305292 0.000033791529 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 2.637315995168 0.088175312716 0.000008991708 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 12 SP 3 bf 34 - 37 2.637315995168 0.088175312716 0.000008991708 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 13 SP 1 bf 38 - 41 2.637315995168 0.088175312716 0.000008991708 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 2.637315995168 0.088175312716 0.000008991708 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.242292735267 2.327962289416 -0.000024831555 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 16 SP 3 bf 49 - 52 1.242292735267 2.327962289416 -0.000024831555 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 17 SP 1 bf 53 - 56 1.242292735267 2.327962289416 -0.000024831555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.242292735267 2.327962289416 -0.000024831555 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -1.395000958876 2.239760134670 -0.000035848658 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 C6 Shell 20 SP 3 bf 64 - 67 -1.395000958876 2.239760134670 -0.000035848658 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 C6 Shell 21 SP 1 bf 68 - 71 -1.395000958876 2.239760134670 -0.000035848658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -1.395000958876 2.239760134670 -0.000035848658 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -2.637314158345 -0.088166972673 -0.000004818788 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 C7 Shell 24 SP 3 bf 79 - 82 -2.637314158345 -0.088166972673 -0.000004818788 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 C7 Shell 25 SP 1 bf 83 - 86 -2.637314158345 -0.088166972673 -0.000004818788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -2.637314158345 -0.088166972673 -0.000004818788 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.480814584417 -3.983291431009 0.000061319170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 2.480814584417 -3.983291431009 0.000061319170 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.690145307706 0.156666004351 0.000016944432 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.690145307706 0.156666004351 0.000016944432 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.209224840922 4.140111498637 -0.000045565630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.209224840922 4.140111498637 -0.000045565630 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.480807685945 3.983298729089 -0.000062084104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.480807685945 3.983298729089 -0.000062084104 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.690145387533 -0.156682304544 -0.000006121376 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.690145387533 -0.156682304544 -0.000006121376 0.1612777588D+00 0.1000000000D+01 There are 102 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.248656245 A.U. after 11 cycles Convg = 0.4775D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10898190D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 23 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18766 -10.18739 -10.18739 -10.18684 -10.18684 Alpha occ. eigenvalues -- -10.18657 -0.84645 -0.73991 -0.73989 -0.59753 Alpha occ. eigenvalues -- -0.59752 -0.51863 -0.45925 -0.43818 -0.41729 Alpha occ. eigenvalues -- -0.41727 -0.35949 -0.34027 -0.34026 -0.24633 Alpha occ. eigenvalues -- -0.24632 Alpha virt. eigenvalues -- 0.00367 0.00368 0.09075 0.14471 0.14471 Alpha virt. eigenvalues -- 0.16408 0.18192 0.18193 0.19034 0.30276 Alpha virt. eigenvalues -- 0.30278 0.31929 0.31929 0.47481 0.52732 Alpha virt. eigenvalues -- 0.54935 0.55036 0.56423 0.59251 0.60197 Alpha virt. eigenvalues -- 0.60201 0.60219 0.60222 0.62683 0.62685 Alpha virt. eigenvalues -- 0.66756 0.66757 0.74492 0.84004 0.84006 Alpha virt. eigenvalues -- 0.84126 0.86498 0.86500 0.93915 0.93917 Alpha virt. eigenvalues -- 0.94067 0.95821 1.08269 1.08271 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20123 1.26189 1.39617 1.43654 Alpha virt. eigenvalues -- 1.43655 1.48706 1.48708 1.51544 1.51547 Alpha virt. eigenvalues -- 1.75693 1.79011 1.85743 1.89594 1.97373 Alpha virt. eigenvalues -- 1.97376 2.06643 2.06647 2.15182 2.15187 Alpha virt. eigenvalues -- 2.15481 2.15482 2.30975 2.30977 2.32200 Alpha virt. eigenvalues -- 2.54591 2.54594 2.65745 2.70599 2.70600 Alpha virt. eigenvalues -- 2.72223 2.72224 2.76023 3.01731 3.41104 Alpha virt. eigenvalues -- 4.08553 4.11783 4.11785 4.33042 4.33043 Alpha virt. eigenvalues -- 4.66615 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18766 -10.18739 -10.18739 -10.18684 -10.18684 1 1 C 1S 0.40563 -0.51694 0.24818 0.53042 -0.21669 2 2S 0.01978 -0.02564 0.01231 0.02673 -0.01092 3 2PX -0.00006 -0.00013 -0.00023 0.00003 -0.00024 4 2PY -0.00011 0.00003 0.00014 0.00025 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00257 0.00530 -0.00256 -0.01063 0.00435 7 3PX 0.00017 0.00075 0.00115 -0.00056 0.00162 8 3PY 0.00032 -0.00002 -0.00081 -0.00222 0.00017 9 3PZ 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00237 100 2S -0.01072 0.00000 -0.01267 -0.00010 -0.01097 101 12 H 1S 0.00011 0.00000 0.03947 0.04359 0.00005 102 2S 0.00007 0.00000 0.02442 0.03867 0.00004 86 87 88 89 90 86 3PZ 0.15220 87 4XX 0.00000 0.00190 88 4YY 0.00000 -0.00034 0.00127 89 4ZZ 0.00000 -0.00004 0.00011 0.00092 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00106 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 -0.00001 0.00012 0.00000 0.00000 100 2S 0.00000 -0.00033 0.00074 0.00008 -0.00003 101 12 H 1S 0.00000 0.00762 -0.00128 -0.00072 0.00002 102 2S 0.00000 0.00675 -0.00344 -0.00079 0.00000 91 92 93 94 95 91 4XZ 0.00023 92 4YZ 0.00000 0.00071 93 8 H 1S 0.00000 0.00000 0.21746 94 2S 0.00000 0.00000 0.11354 0.15757 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00085 0.21746 96 2S 0.00000 0.00000 -0.00085 -0.00417 0.11354 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00018 -0.00085 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00002 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 96 97 98 99 100 96 2S 0.15757 97 10 H 1S -0.00085 0.21746 98 2S -0.00417 0.11355 0.15759 99 11 H 1S 0.00000 -0.00001 -0.00085 0.21746 100 2S -0.00018 -0.00085 -0.00417 0.11354 0.15757 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00085 102 2S 0.00002 0.00000 -0.00018 -0.00085 -0.00417 101 102 101 12 H 1S 0.21746 102 2S 0.11354 0.15757 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71120 3 2PX 0.75880 4 2PY 0.75236 5 2PZ 0.56355 6 3S 0.51284 7 3PX 0.18377 8 3PY 0.21645 9 3PZ 0.42838 10 4XX 0.00208 11 4YY 0.01001 12 4ZZ -0.02435 13 4XY 0.01344 14 4XZ 0.00520 15 4YZ 0.00286 16 2 H 1S 0.53367 17 2S 0.33783 18 3 C 1S 1.99188 19 2S 0.71119 20 2PX 0.75813 21 2PY 0.75303 22 2PZ 0.56355 23 3S 0.51285 24 3PX 0.18719 25 3PY 0.21309 26 3PZ 0.42838 27 4XX 0.00267 28 4YY 0.00895 29 4ZZ -0.02435 30 4XY 0.01392 31 4XZ 0.00496 32 4YZ 0.00311 33 4 C 1S 1.99188 34 2S 0.71120 35 2PX 0.74981 36 2PY 0.76137 37 2PZ 0.56354 38 3S 0.51282 39 3PX 0.22939 40 3PY 0.17086 41 3PZ 0.42841 42 4XX 0.01458 43 4YY 0.00037 44 4ZZ -0.02435 45 4XY 0.01058 46 4XZ 0.00193 47 4YZ 0.00613 48 5 C 1S 1.99188 49 2S 0.71120 50 2PX 0.75880 51 2PY 0.75236 52 2PZ 0.56355 53 3S 0.51284 54 3PX 0.18377 55 3PY 0.21644 56 3PZ 0.42838 57 4XX 0.00208 58 4YY 0.01001 59 4ZZ -0.02435 60 4XY 0.01344 61 4XZ 0.00520 62 4YZ 0.00286 63 6 C 1S 1.99188 64 2S 0.71119 65 2PX 0.75813 66 2PY 0.75303 67 2PZ 0.56355 68 3S 0.51285 69 3PX 0.18719 70 3PY 0.21309 71 3PZ 0.42838 72 4XX 0.00267 73 4YY 0.00895 74 4ZZ -0.02435 75 4XY 0.01392 76 4XZ 0.00496 77 4YZ 0.00311 78 7 C 1S 1.99188 79 2S 0.71120 80 2PX 0.74981 81 2PY 0.76137 82 2PZ 0.56354 83 3S 0.51282 84 3PX 0.22939 85 3PY 0.17086 86 3PZ 0.42841 87 4XX 0.01458 88 4YY 0.00037 89 4ZZ -0.02435 90 4XY 0.01058 91 4XZ 0.00193 92 4YZ 0.00613 93 8 H 1S 0.53366 94 2S 0.33782 95 9 H 1S 0.53366 96 2S 0.33781 97 10 H 1S 0.53367 98 2S 0.33783 99 11 H 1S 0.53366 100 2S 0.33782 101 12 H 1S 0.53366 102 2S 0.33781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848661 0.358904 0.551591 -0.031936 -0.040970 -0.031938 2 H 0.358904 0.602146 -0.043802 0.004791 0.000580 0.004791 3 C 0.551591 -0.043802 4.848710 0.551624 -0.031937 -0.040966 4 C -0.031936 0.004791 0.551624 4.848662 0.551601 -0.031940 5 C -0.040970 0.000580 -0.031937 0.551601 4.848662 0.551583 6 C -0.031938 0.004791 -0.040966 -0.031940 0.551583 4.848710 7 C 0.551593 -0.043806 -0.031939 -0.040954 -0.031936 0.551632 8 H -0.043798 -0.005883 0.358915 -0.043798 0.004792 0.000580 9 H 0.004792 -0.000182 -0.043800 0.358911 -0.043801 0.004791 10 H 0.000580 0.000016 0.004791 -0.043806 0.358904 -0.043803 11 H 0.004792 -0.000182 0.000580 0.004791 -0.043798 0.358915 12 H -0.043801 -0.005881 0.004791 0.000580 0.004792 -0.043800 7 8 9 10 11 12 1 C 0.551593 -0.043798 0.004792 0.000580 0.004792 -0.043801 2 H -0.043806 -0.005883 -0.000182 0.000016 -0.000182 -0.005881 3 C -0.031939 0.358915 -0.043800 0.004791 0.000580 0.004791 4 C -0.040954 -0.043798 0.358911 -0.043806 0.004791 0.000580 5 C -0.031936 0.004792 -0.043801 0.358904 -0.043798 0.004792 6 C 0.551632 0.000580 0.004791 -0.043803 0.358915 -0.043800 7 C 4.848664 0.004791 0.000580 0.004791 -0.043798 0.358910 8 H 0.004791 0.602117 -0.005884 -0.000182 0.000016 -0.000182 9 H 0.000580 -0.005884 0.602113 -0.005881 -0.000182 0.000016 10 H 0.004791 -0.000182 -0.005881 0.602147 -0.005883 -0.000182 11 H -0.043798 0.000016 -0.000182 -0.005883 0.602116 -0.005884 12 H 0.358910 -0.000182 0.000016 -0.000182 -0.005884 0.602114 Mulliken atomic charges: 1 1 C -0.128470 2 H 0.128508 3 C -0.128556 4 C -0.128527 5 C -0.128472 6 C -0.128555 7 C -0.128528 8 H 0.128518 9 H 0.128529 10 H 0.128507 11 H 0.128518 12 H 0.128528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000038 2 H 0.000000 3 C -0.000039 4 C 0.000002 5 C 0.000036 6 C -0.000037 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.013697 2 H 0.013559 3 C -0.013450 4 C -0.013551 5 C -0.013695 6 C -0.013453 7 C -0.013550 8 H 0.013554 9 H 0.013586 10 H 0.013558 11 H 0.013555 12 H 0.013584 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000138 2 H 0.000000 3 C 0.000104 4 C 0.000034 5 C -0.000137 6 C 0.000102 7 C 0.000034 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4036 YY= -31.4043 ZZ= -38.5968 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3980 YY= 2.3973 ZZ= -4.7952 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0882 YYYY= -270.0773 ZZZZ= -40.0446 XXXY= -0.0017 XXXZ= -0.0003 YYYX= -0.0006 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0287 XXZZ= -60.3507 YYZZ= -60.3472 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437861907417D+02 KE= 2.299306422759D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18766 15.87007 2 (A)--O -10.18739 15.87513 3 (A)--O -10.18739 15.87513 4 (A)--O -10.18684 15.88486 5 (A)--O -10.18684 15.88486 6 (A)--O -10.18657 15.89307 7 (A)--O -0.84645 1.48760 8 (A)--O -0.73991 1.60065 9 (A)--O -0.73989 1.60062 10 (A)--O -0.59753 1.46100 11 (A)--O -0.59752 1.46099 12 (A)--O -0.51863 0.93925 13 (A)--O -0.45925 1.30142 14 (A)--O -0.43818 1.44709 15 (A)--O -0.41729 1.21472 16 (A)--O -0.41727 1.21475 17 (A)--O -0.35949 0.93291 18 (A)--O -0.34027 1.39205 19 (A)--O -0.34026 1.39205 20 (A)--O -0.24633 1.11853 21 (A)--O -0.24632 1.11856 22 (A)--V 0.00367 1.35403 23 (A)--V 0.00368 1.35403 24 (A)--V 0.09075 0.91054 25 (A)--V 0.14471 0.95847 26 (A)--V 0.14471 0.95848 27 (A)--V 0.16408 1.64649 28 (A)--V 0.18192 1.21001 29 (A)--V 0.18193 1.20999 30 (A)--V 0.19034 1.13286 31 (A)--V 0.30276 1.48834 32 (A)--V 0.30278 1.48828 33 (A)--V 0.31929 1.52779 34 (A)--V 0.31929 1.52774 35 (A)--V 0.47481 1.46041 36 (A)--V 0.52732 1.99498 37 (A)--V 0.54935 2.92486 38 (A)--V 0.55036 1.68244 39 (A)--V 0.56423 1.93105 40 (A)--V 0.59251 1.50934 41 (A)--V 0.60197 2.03807 42 (A)--V 0.60201 2.03806 43 (A)--V 0.60219 2.47557 44 (A)--V 0.60222 2.47569 45 (A)--V 0.62683 1.98207 46 (A)--V 0.62685 1.98214 47 (A)--V 0.66756 2.19888 48 (A)--V 0.66757 2.19889 49 (A)--V 0.74492 2.23476 50 (A)--V 0.84004 2.74562 51 (A)--V 0.84006 2.74564 52 (A)--V 0.84126 3.03193 53 (A)--V 0.86498 2.49212 54 (A)--V 0.86500 2.49215 55 (A)--V 0.93915 2.47412 56 (A)--V 0.93917 2.47410 57 (A)--V 0.94067 2.62349 58 (A)--V 0.95821 2.94162 59 (A)--V 1.08269 2.07688 60 (A)--V 1.08271 2.07693 61 (A)--V 1.14254 2.28781 62 (A)--V 1.14260 2.28784 63 (A)--V 1.20123 2.37300 64 (A)--V 1.26189 2.39639 65 (A)--V 1.39617 2.52761 66 (A)--V 1.43654 2.50157 67 (A)--V 1.43655 2.50159 68 (A)--V 1.48706 2.66411 69 (A)--V 1.48708 2.66413 70 (A)--V 1.51544 2.68954 71 (A)--V 1.51547 2.68956 72 (A)--V 1.75693 2.92594 73 (A)--V 1.79011 3.16044 74 (A)--V 1.85743 3.21577 75 (A)--V 1.89594 3.02844 76 (A)--V 1.97373 3.48418 77 (A)--V 1.97376 3.48421 78 (A)--V 2.06643 3.65731 79 (A)--V 2.06647 3.65732 80 (A)--V 2.15182 3.33629 81 (A)--V 2.15187 3.33636 82 (A)--V 2.15481 3.55025 83 (A)--V 2.15482 3.55026 84 (A)--V 2.30975 3.55711 85 (A)--V 2.30977 3.55714 86 (A)--V 2.32200 3.53103 87 (A)--V 2.54591 4.05298 88 (A)--V 2.54594 4.05319 89 (A)--V 2.65745 3.92581 90 (A)--V 2.70599 4.44955 91 (A)--V 2.70600 4.44938 92 (A)--V 2.72223 4.54683 93 (A)--V 2.72224 4.54692 94 (A)--V 2.76023 4.17008 95 (A)--V 3.01731 4.94003 96 (A)--V 3.41104 5.21915 97 (A)--V 4.08553 10.18754 98 (A)--V 4.11783 10.19685 99 (A)--V 4.11785 10.19688 100 (A)--V 4.33042 10.12832 101 (A)--V 4.33043 10.12831 102 (A)--V 4.66615 10.38891 Total kinetic energy from orbitals= 2.299306422759D+02 Exact polarizability: 71.267 0.000 71.266 0.000 -0.001 20.960 Approx polarizability: 118.348 0.001 118.345 0.000 -0.001 31.036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155551 0.000002476 0.000000319 2 1 0.000071390 0.000001142 0.000000134 3 6 0.000156968 0.000162728 -0.000000199 4 6 -0.000098090 0.000164476 0.000000167 5 6 -0.000158203 -0.000016384 -0.000000299 6 6 -0.000159505 -0.000156251 0.000000492 7 6 0.000103790 -0.000160507 -0.000000443 8 1 0.000033690 0.000057786 -0.000000082 9 1 -0.000044652 0.000059175 0.000000024 10 1 -0.000070809 0.000002344 -0.000000008 11 1 -0.000033622 -0.000058196 0.000000020 12 1 0.000043491 -0.000058788 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164476 RMS 0.000083937 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000156( 1) 0.000002( 13) 0.000000( 25) 2 H 0.000071( 2) 0.000001( 14) 0.000000( 26) 3 C 0.000157( 3) 0.000163( 15) 0.000000( 27) 4 C -0.000098( 4) 0.000164( 16) 0.000000( 28) 5 C -0.000158( 5) -0.000016( 17) 0.000000( 29) 6 C -0.000160( 6) -0.000156( 18) 0.000000( 30) 7 C 0.000104( 7) -0.000161( 19) 0.000000( 31) 8 H 0.000034( 8) 0.000058( 20) 0.000000( 32) 9 H -0.000045( 9) 0.000059( 21) 0.000000( 33) 10 H -0.000071( 10) 0.000002( 22) 0.000000( 34) 11 H -0.000034( 11) -0.000058( 23) 0.000000( 35) 12 H 0.000043( 12) -0.000059( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000164476 RMS 0.000083937 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 203.2223819043 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -232.248783497 A.U. after 8 cycles Convg = 0.4754D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10910715D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18887 -10.18798 -10.18780 -10.18646 -10.18628 Alpha occ. eigenvalues -- -10.18539 -0.84648 -0.73992 -0.73991 -0.59755 Alpha occ. eigenvalues -- -0.59754 -0.51867 -0.45927 -0.43819 -0.41730 Alpha occ. eigenvalues -- -0.41729 -0.35951 -0.34025 -0.34023 -0.24633 Alpha occ. eigenvalues -- -0.24633 Alpha virt. eigenvalues -- 0.00366 0.00367 0.09039 0.14444 0.14479 Alpha virt. eigenvalues -- 0.16409 0.18027 0.18216 0.19219 0.30266 Alpha virt. eigenvalues -- 0.30273 0.31936 0.31937 0.47480 0.52727 Alpha virt. eigenvalues -- 0.54933 0.55035 0.56423 0.59239 0.60196 Alpha virt. eigenvalues -- 0.60197 0.60214 0.60215 0.62692 0.62702 Alpha virt. eigenvalues -- 0.66754 0.66759 0.74497 0.83762 0.83982 Alpha virt. eigenvalues -- 0.84348 0.86508 0.86519 0.93872 0.93895 Alpha virt. eigenvalues -- 0.94120 0.95840 1.08267 1.08269 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20125 1.26188 1.39615 1.43654 Alpha virt. eigenvalues -- 1.43656 1.48704 1.48706 1.51545 1.51547 Alpha virt. eigenvalues -- 1.75692 1.79009 1.85740 1.89594 1.97374 Alpha virt. eigenvalues -- 1.97375 2.06642 2.06646 2.15180 2.15185 Alpha virt. eigenvalues -- 2.15480 2.15481 2.30974 2.30976 2.32200 Alpha virt. eigenvalues -- 2.54590 2.54592 2.65744 2.70598 2.70599 Alpha virt. eigenvalues -- 2.72222 2.72223 2.76023 3.01730 3.41103 Alpha virt. eigenvalues -- 4.08547 4.11781 4.11788 4.33040 4.33042 Alpha virt. eigenvalues -- 4.66615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846563 0.359651 0.551522 -0.031748 -0.040969 -0.032293 2 H 0.359651 0.594672 -0.044065 0.004741 0.000594 0.004735 3 C 0.551522 -0.044065 4.851281 0.551439 -0.031575 -0.040965 4 C -0.031748 0.004741 0.551439 4.853484 0.551419 -0.031772 5 C -0.040969 0.000594 -0.031575 0.551419 4.850960 0.551527 6 C -0.032293 0.004735 -0.040965 -0.031772 0.551527 4.846345 7 C 0.551726 -0.042299 -0.032110 -0.040961 -0.032127 0.551773 8 H -0.043629 -0.005891 0.358009 -0.045382 0.004856 0.000564 9 H 0.004907 -0.000184 -0.045183 0.357138 -0.045113 0.004906 10 H 0.000566 0.000016 0.004848 -0.045344 0.358101 -0.043523 11 H 0.004730 -0.000179 0.000596 0.004734 -0.043950 0.359749 12 H -0.042524 -0.005690 0.004679 0.000609 0.004679 -0.042458 7 8 9 10 11 12 1 C 0.551726 -0.043629 0.004907 0.000566 0.004730 -0.042524 2 H -0.042299 -0.005891 -0.000184 0.000016 -0.000179 -0.005690 3 C -0.032110 0.358009 -0.045183 0.004848 0.000596 0.004679 4 C -0.040961 -0.045382 0.357138 -0.045344 0.004734 0.000609 5 C -0.032127 0.004856 -0.045113 0.358101 -0.043950 0.004679 6 C 0.551773 0.000564 0.004906 -0.043523 0.359749 -0.042458 7 C 4.844151 0.004849 0.000549 0.004842 -0.042250 0.360429 8 H 0.004849 0.610628 -0.006091 -0.000185 0.000016 -0.000181 9 H 0.000549 -0.006091 0.618335 -0.006079 -0.000184 0.000016 10 H 0.004842 -0.000185 -0.006079 0.609720 -0.005876 -0.000181 11 H -0.042250 0.000016 -0.000184 -0.005876 0.593733 -0.005686 12 H 0.360429 -0.000181 0.000016 -0.000181 -0.005686 0.586391 Mulliken atomic charges: 1 1 C -0.128501 2 H 0.133899 3 C -0.128477 4 C -0.128357 5 C -0.128402 6 C -0.128588 7 C -0.128572 8 H 0.122437 9 H 0.116982 10 H 0.123096 11 H 0.134568 12 H 0.139916 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005398 2 H 0.000000 3 C -0.006040 4 C -0.011376 5 C -0.005306 6 C 0.005980 7 C 0.011345 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.012982 2 H 0.017894 3 C -0.014251 4 C -0.014961 5 C -0.014351 6 C -0.012710 7 C -0.012046 8 H 0.008688 9 H 0.004324 10 H 0.009215 11 H 0.018433 12 H 0.022746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004912 2 H 0.000000 3 C -0.005563 4 C -0.010637 5 C -0.005136 6 C 0.005724 7 C 0.010700 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3423 Y= 0.0000 Z= 0.0000 Tot= 0.3423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4064 YY= -31.4047 ZZ= -38.5970 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3963 YY= 2.3979 ZZ= -4.7943 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9123 YYY= 0.0002 ZZZ= 0.0000 XYY= -0.6375 XXY= -0.0002 XXZ= 0.0000 XZZ= -0.1971 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.1243 YYYY= -270.0832 ZZZZ= -40.0449 XXXY= -0.0021 XXXZ= -0.0004 YYYX= -0.0001 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0326 XXZZ= -60.3525 YYZZ= -60.3477 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437859391592D+02 KE= 2.299306444964D+02 Exact polarizability: 71.269 0.000 71.264 0.000 -0.001 20.960 Approx polarizability: 118.356 0.001 118.347 0.000 -0.001 31.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028638 -0.000301627 0.000000320 2 1 -0.000067255 0.000077518 0.000000132 3 6 0.000086918 -0.000045040 -0.000000201 4 6 -0.000066766 -0.000003533 0.000000164 5 6 0.000100549 -0.000010002 -0.000000297 6 6 -0.000043559 0.000390459 0.000000490 7 6 -0.000450428 -0.000029013 -0.000000444 8 1 0.000030411 -0.000216378 -0.000000079 9 1 0.000332918 0.000023562 0.000000026 10 1 0.000009671 0.000208664 -0.000000009 11 1 -0.000051048 -0.000095021 0.000000021 12 1 0.000147227 0.000000412 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450428 RMS 0.000141496 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 203.2223819043 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -232.248783488 A.U. after 8 cycles Convg = 0.4752D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10910923D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18887 -10.18798 -10.18780 -10.18646 -10.18628 Alpha occ. eigenvalues -- -10.18539 -0.84648 -0.73992 -0.73991 -0.59755 Alpha occ. eigenvalues -- -0.59754 -0.51867 -0.45927 -0.43819 -0.41730 Alpha occ. eigenvalues -- -0.41729 -0.35951 -0.34025 -0.34023 -0.24633 Alpha occ. eigenvalues -- -0.24633 Alpha virt. eigenvalues -- 0.00366 0.00367 0.09039 0.14444 0.14479 Alpha virt. eigenvalues -- 0.16409 0.18027 0.18216 0.19219 0.30266 Alpha virt. eigenvalues -- 0.30273 0.31936 0.31937 0.47480 0.52727 Alpha virt. eigenvalues -- 0.54933 0.55035 0.56423 0.59239 0.60196 Alpha virt. eigenvalues -- 0.60197 0.60213 0.60215 0.62692 0.62702 Alpha virt. eigenvalues -- 0.66754 0.66759 0.74497 0.83762 0.83982 Alpha virt. eigenvalues -- 0.84348 0.86508 0.86519 0.93872 0.93895 Alpha virt. eigenvalues -- 0.94120 0.95840 1.08267 1.08269 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20125 1.26188 1.39615 1.43654 Alpha virt. eigenvalues -- 1.43656 1.48704 1.48706 1.51545 1.51547 Alpha virt. eigenvalues -- 1.75692 1.79009 1.85740 1.89594 1.97374 Alpha virt. eigenvalues -- 1.97375 2.06642 2.06646 2.15180 2.15185 Alpha virt. eigenvalues -- 2.15480 2.15481 2.30974 2.30976 2.32200 Alpha virt. eigenvalues -- 2.54590 2.54592 2.65744 2.70598 2.70599 Alpha virt. eigenvalues -- 2.72222 2.72223 2.76023 3.01730 3.41103 Alpha virt. eigenvalues -- 4.08547 4.11781 4.11788 4.33040 4.33042 Alpha virt. eigenvalues -- 4.66615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850959 0.358101 0.551534 -0.032127 -0.040969 -0.031575 2 H 0.358101 0.609719 -0.043522 0.004842 0.000566 0.004849 3 C 0.551534 -0.043522 4.846345 0.551765 -0.032292 -0.040965 4 C -0.032127 0.004842 0.551765 4.844149 0.551733 -0.032110 5 C -0.040969 0.000566 -0.032292 0.551733 4.846564 0.551514 6 C -0.031575 0.004849 -0.040965 -0.032110 0.551514 4.851281 7 C 0.551411 -0.045345 -0.031772 -0.040961 -0.031747 0.551447 8 H -0.043950 -0.005876 0.359749 -0.042250 0.004730 0.000596 9 H 0.004679 -0.000181 -0.042458 0.360430 -0.042524 0.004679 10 H 0.000594 0.000016 0.004735 -0.042298 0.359650 -0.044066 11 H 0.004856 -0.000185 0.000564 0.004849 -0.043629 0.358009 12 H -0.045113 -0.006079 0.004906 0.000549 0.004907 -0.045183 7 8 9 10 11 12 1 C 0.551411 -0.043950 0.004679 0.000594 0.004856 -0.045113 2 H -0.045345 -0.005876 -0.000181 0.000016 -0.000185 -0.006079 3 C -0.031772 0.359749 -0.042458 0.004735 0.000564 0.004906 4 C -0.040961 -0.042250 0.360430 -0.042298 0.004849 0.000549 5 C -0.031747 0.004730 -0.042524 0.359650 -0.043629 0.004907 6 C 0.551447 0.000596 0.004679 -0.044066 0.358009 -0.045183 7 C 4.853486 0.004734 0.000609 0.004741 -0.045382 0.357137 8 H 0.004734 0.593733 -0.005686 -0.000179 0.000016 -0.000184 9 H 0.000609 -0.005686 0.586390 -0.005690 -0.000181 0.000016 10 H 0.004741 -0.000179 -0.005690 0.594673 -0.005892 -0.000184 11 H -0.045382 0.000016 -0.000181 -0.005892 0.610627 -0.006091 12 H 0.357137 -0.000184 0.000016 -0.000184 -0.006091 0.618337 Mulliken atomic charges: 1 1 C -0.128400 2 H 0.123096 3 C -0.128590 4 C -0.128570 5 C -0.128503 6 C -0.128476 7 C -0.128359 8 H 0.134568 9 H 0.139917 10 H 0.133899 11 H 0.122438 12 H 0.116981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005304 2 H 0.000000 3 C 0.005978 4 C 0.011347 5 C 0.005396 6 C -0.006038 7 C -0.011378 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.014353 2 H 0.009216 3 C -0.012707 4 C -0.012047 5 C -0.012979 6 C -0.014254 7 C -0.014959 8 H 0.018432 9 H 0.022747 10 H 0.017893 11 H 0.008689 12 H 0.004322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005137 2 H 0.000000 3 C 0.005726 4 C 0.010700 5 C 0.004913 6 C -0.005565 7 C -0.010637 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3423 Y= 0.0000 Z= 0.0000 Tot= 0.3423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4064 YY= -31.4047 ZZ= -38.5970 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3963 YY= 2.3979 ZZ= -4.7943 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9123 YYY= 0.0002 ZZZ= 0.0000 XYY= 0.6373 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.1971 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.1243 YYYY= -270.0832 ZZZZ= -40.0449 XXXY= -0.0021 XXXZ= -0.0003 YYYX= -0.0001 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0326 XXZZ= -60.3525 YYZZ= -60.3477 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437859388169D+02 KE= 2.299306445243D+02 Exact polarizability: 71.269 0.000 71.264 0.000 -0.001 20.960 Approx polarizability: 118.356 0.001 118.347 0.000 -0.001 31.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111577 0.000018895 0.000000319 2 1 -0.000006876 -0.000210817 0.000000135 3 6 0.000050477 -0.000391272 -0.000000196 4 6 0.000451239 0.000022113 0.000000170 5 6 0.000017620 0.000310520 -0.000000302 6 6 -0.000080017 0.000044223 0.000000494 7 6 0.000067589 -0.000003363 -0.000000442 8 1 0.000050649 0.000095157 -0.000000085 9 1 -0.000146332 0.000000438 0.000000021 10 1 0.000070061 -0.000079677 -0.000000006 11 1 -0.000030800 0.000216510 0.000000019 12 1 -0.000332034 -0.000022727 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451239 RMS 0.000142361 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 203.2223819043 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -232.248783489 A.U. after 8 cycles Convg = 0.4762D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10909391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18882 -10.18829 -10.18718 -10.18708 -10.18597 Alpha occ. eigenvalues -- -10.18544 -0.84648 -0.73993 -0.73990 -0.59755 Alpha occ. eigenvalues -- -0.59754 -0.51867 -0.45927 -0.43819 -0.41732 Alpha occ. eigenvalues -- -0.41727 -0.35951 -0.34025 -0.34022 -0.24635 Alpha occ. eigenvalues -- -0.24631 Alpha virt. eigenvalues -- 0.00365 0.00368 0.09039 0.14444 0.14480 Alpha virt. eigenvalues -- 0.16409 0.18026 0.18216 0.19219 0.30267 Alpha virt. eigenvalues -- 0.30272 0.31936 0.31937 0.47480 0.52727 Alpha virt. eigenvalues -- 0.54933 0.55035 0.56423 0.59239 0.60193 Alpha virt. eigenvalues -- 0.60201 0.60212 0.60216 0.62690 0.62704 Alpha virt. eigenvalues -- 0.66753 0.66759 0.74497 0.83761 0.83984 Alpha virt. eigenvalues -- 0.84348 0.86507 0.86520 0.93873 0.93894 Alpha virt. eigenvalues -- 0.94120 0.95840 1.08265 1.08271 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20125 1.26188 1.39615 1.43654 Alpha virt. eigenvalues -- 1.43656 1.48704 1.48705 1.51544 1.51548 Alpha virt. eigenvalues -- 1.75692 1.79009 1.85740 1.89594 1.97372 Alpha virt. eigenvalues -- 1.97377 2.06642 2.06646 2.15180 2.15186 Alpha virt. eigenvalues -- 2.15480 2.15482 2.30974 2.30976 2.32200 Alpha virt. eigenvalues -- 2.54589 2.54593 2.65744 2.70598 2.70599 Alpha virt. eigenvalues -- 2.72222 2.72224 2.76023 3.01730 3.41103 Alpha virt. eigenvalues -- 4.08547 4.11783 4.11786 4.33041 4.33042 Alpha virt. eigenvalues -- 4.66615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844680 0.360258 0.551765 -0.032239 -0.040975 -0.031953 2 H 0.360258 0.588239 -0.042178 0.004691 0.000606 0.004694 3 C 0.551765 -0.042178 4.844881 0.551660 -0.031928 -0.040970 4 C -0.032239 0.004691 0.551660 4.848903 0.551455 -0.031621 5 C -0.040975 0.000606 -0.031928 0.551455 4.852921 0.551389 6 C -0.031953 0.004694 -0.040970 -0.031621 0.551389 4.852808 7 C 0.551643 -0.043114 -0.032254 -0.040950 -0.031630 0.551493 8 H -0.042159 -0.005659 0.360220 -0.043207 0.004698 0.000605 9 H 0.004792 -0.000180 -0.042827 0.358856 -0.044862 0.004798 10 H 0.000553 0.000016 0.004891 -0.044501 0.357351 -0.045481 11 H 0.004888 -0.000182 0.000554 0.004891 -0.045491 0.357425 12 H -0.042740 -0.005761 0.004784 0.000581 0.004791 -0.044770 7 8 9 10 11 12 1 C 0.551643 -0.042159 0.004792 0.000553 0.004888 -0.042740 2 H -0.043114 -0.005659 -0.000180 0.000016 -0.000182 -0.005761 3 C -0.032254 0.360220 -0.042827 0.004891 0.000554 0.004784 4 C -0.040950 -0.043207 0.358856 -0.044501 0.004891 0.000581 5 C -0.031630 0.004698 -0.044862 0.357351 -0.045491 0.004791 6 C 0.551493 0.000605 0.004798 -0.045481 0.357425 -0.044770 7 C 4.848592 0.004694 0.000579 0.004895 -0.044388 0.358965 8 H 0.004694 0.588729 -0.005778 -0.000182 0.000016 -0.000180 9 H 0.000579 -0.005778 0.602639 -0.006004 -0.000185 0.000016 10 H 0.004895 -0.000182 -0.006004 0.616440 -0.006117 -0.000185 11 H -0.044388 0.000016 -0.000185 -0.006117 0.615859 -0.005994 12 H 0.358965 -0.000180 0.000016 -0.000185 -0.005994 0.601573 Mulliken atomic charges: 1 1 C -0.128514 2 H 0.138571 3 C -0.128600 4 C -0.128516 5 C -0.128327 6 C -0.128417 7 C -0.128525 8 H 0.138203 9 H 0.128155 10 H 0.118325 11 H 0.118724 12 H 0.128921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010057 2 H 0.000000 3 C 0.009603 4 C -0.000361 5 C -0.010002 6 C -0.009693 7 C 0.000396 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.012357 2 H 0.021650 3 C -0.012226 4 C -0.013594 5 C -0.014928 6 C -0.014698 7 C -0.013497 8 H 0.021355 9 H 0.013293 10 H 0.005386 11 H 0.005709 12 H 0.013907 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009293 2 H 0.000000 3 C 0.009129 4 C -0.000301 5 C -0.009542 6 C -0.008989 7 C 0.000410 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3423 Z= 0.0000 Tot= 0.3423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4040 YY= -31.4070 ZZ= -38.5970 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3986 YY= 2.3956 ZZ= -4.7943 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9120 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.6376 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1971 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0893 YYYY= -270.1089 ZZZZ= -40.0449 XXXY= -0.0012 XXXZ= -0.0003 YYYX= -0.0010 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0372 XXZZ= -60.3512 YYZZ= -60.3490 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437859389250D+02 KE= 2.299306445154D+02 Exact polarizability: 71.266 0.000 71.267 0.000 -0.001 20.960 Approx polarizability: 118.350 0.001 118.353 0.000 -0.001 31.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234220 -0.000312185 0.000000322 2 1 0.000106357 0.000084508 0.000000130 3 6 0.000245762 -0.000366608 -0.000000193 4 6 0.000181076 0.000135019 0.000000168 5 6 -0.000097910 -0.000026348 -0.000000292 6 6 0.000107755 0.000062571 0.000000495 7 6 -0.000205745 0.000110163 -0.000000441 8 1 -0.000115208 0.000072269 -0.000000087 9 1 0.000085335 -0.000095077 0.000000022 10 1 0.000184868 0.000239516 -0.000000013 11 1 -0.000196770 0.000213891 0.000000016 12 1 -0.000061301 -0.000117718 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366608 RMS 0.000141942 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 203.2223819043 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -232.248783492 A.U. after 8 cycles Convg = 0.4779D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10909426D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18882 -10.18829 -10.18718 -10.18708 -10.18597 Alpha occ. eigenvalues -- -10.18544 -0.84648 -0.73993 -0.73990 -0.59755 Alpha occ. eigenvalues -- -0.59754 -0.51867 -0.45927 -0.43819 -0.41732 Alpha occ. eigenvalues -- -0.41727 -0.35951 -0.34025 -0.34022 -0.24635 Alpha occ. eigenvalues -- -0.24631 Alpha virt. eigenvalues -- 0.00365 0.00368 0.09039 0.14444 0.14480 Alpha virt. eigenvalues -- 0.16409 0.18026 0.18216 0.19219 0.30267 Alpha virt. eigenvalues -- 0.30272 0.31936 0.31937 0.47480 0.52727 Alpha virt. eigenvalues -- 0.54933 0.55035 0.56423 0.59239 0.60193 Alpha virt. eigenvalues -- 0.60201 0.60212 0.60216 0.62690 0.62704 Alpha virt. eigenvalues -- 0.66753 0.66759 0.74497 0.83761 0.83984 Alpha virt. eigenvalues -- 0.84348 0.86507 0.86520 0.93873 0.93894 Alpha virt. eigenvalues -- 0.94120 0.95840 1.08265 1.08271 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20125 1.26188 1.39615 1.43654 Alpha virt. eigenvalues -- 1.43656 1.48704 1.48705 1.51544 1.51548 Alpha virt. eigenvalues -- 1.75692 1.79009 1.85740 1.89594 1.97372 Alpha virt. eigenvalues -- 1.97377 2.06642 2.06646 2.15180 2.15186 Alpha virt. eigenvalues -- 2.15480 2.15482 2.30974 2.30976 2.32200 Alpha virt. eigenvalues -- 2.54589 2.54593 2.65744 2.70598 2.70599 Alpha virt. eigenvalues -- 2.72222 2.72224 2.76023 3.01730 3.41103 Alpha virt. eigenvalues -- 4.08547 4.11783 4.11786 4.33041 4.33042 Alpha virt. eigenvalues -- 4.66615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852920 0.357352 0.551397 -0.031630 -0.040975 -0.031929 2 H 0.357352 0.616439 -0.045481 0.004895 0.000553 0.004892 3 C 0.551397 -0.045481 4.852808 0.551485 -0.031952 -0.040970 4 C -0.031630 0.004895 0.551485 4.848590 0.551651 -0.032255 5 C -0.040975 0.000553 -0.031952 0.551651 4.844681 0.551758 6 C -0.031929 0.004892 -0.040970 -0.032255 0.551758 4.844881 7 C 0.551447 -0.044502 -0.031620 -0.040950 -0.032239 0.551668 8 H -0.045491 -0.006117 0.357425 -0.044388 0.004888 0.000554 9 H 0.004791 -0.000185 -0.044771 0.358966 -0.042740 0.004783 10 H 0.000606 0.000016 0.004694 -0.043114 0.360258 -0.042178 11 H 0.004698 -0.000182 0.000605 0.004694 -0.042159 0.360221 12 H -0.044861 -0.006004 0.004798 0.000579 0.004792 -0.042827 7 8 9 10 11 12 1 C 0.551447 -0.045491 0.004791 0.000606 0.004698 -0.044861 2 H -0.044502 -0.006117 -0.000185 0.000016 -0.000182 -0.006004 3 C -0.031620 0.357425 -0.044771 0.004694 0.000605 0.004798 4 C -0.040950 -0.044388 0.358966 -0.043114 0.004694 0.000579 5 C -0.032239 0.004888 -0.042740 0.360258 -0.042159 0.004792 6 C 0.551668 0.000554 0.004783 -0.042178 0.360221 -0.042827 7 C 4.848905 0.004891 0.000581 0.004691 -0.043207 0.358855 8 H 0.004891 0.615859 -0.005994 -0.000182 0.000016 -0.000185 9 H 0.000581 -0.005994 0.601572 -0.005761 -0.000180 0.000016 10 H 0.004691 -0.000182 -0.005761 0.588240 -0.005659 -0.000180 11 H -0.043207 0.000016 -0.000180 -0.005659 0.588729 -0.005778 12 H 0.358855 -0.000185 0.000016 -0.000180 -0.005778 0.602640 Mulliken atomic charges: 1 1 C -0.128325 2 H 0.118325 3 C -0.128418 4 C -0.128523 5 C -0.128516 6 C -0.128598 7 C -0.128518 8 H 0.118724 9 H 0.128921 10 H 0.138570 11 H 0.138203 12 H 0.128155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010000 2 H 0.000000 3 C -0.009694 4 C 0.000398 5 C 0.010055 6 C 0.009605 7 C -0.000363 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.014931 2 H 0.005387 3 C -0.014695 4 C -0.013499 5 C -0.012355 6 C -0.012228 7 C -0.013593 8 H 0.005708 9 H 0.013908 10 H 0.021649 11 H 0.021356 12 H 0.013291 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009543 2 H 0.000000 3 C -0.008987 4 C 0.000410 5 C 0.009294 6 C 0.009128 7 C -0.000301 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3423 Z= 0.0000 Tot= 0.3423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4041 YY= -31.4070 ZZ= -38.5970 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3986 YY= 2.3956 ZZ= -4.7943 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9124 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.6372 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.1971 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0894 YYYY= -270.1088 ZZZZ= -40.0449 XXXY= -0.0012 XXXZ= -0.0003 YYYX= -0.0010 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0372 XXZZ= -60.3512 YYZZ= -60.3490 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437859390587D+02 KE= 2.299306445095D+02 Exact polarizability: 71.266 0.000 71.267 0.000 -0.001 20.960 Approx polarizability: 118.350 0.001 118.353 0.000 -0.001 31.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086889 0.000035232 0.000000316 2 1 -0.000182076 -0.000241659 0.000000138 3 6 -0.000100846 -0.000063380 -0.000000204 4 6 0.000206561 -0.000117063 0.000000167 5 6 0.000223195 0.000321085 -0.000000306 6 6 -0.000238852 0.000365788 0.000000489 7 6 -0.000180258 -0.000141914 -0.000000445 8 1 0.000196382 -0.000213758 -0.000000078 9 1 0.000062192 0.000118563 0.000000025 10 1 -0.000103547 -0.000086675 -0.000000002 11 1 0.000114808 -0.000072135 0.000000023 12 1 -0.000084448 0.000095917 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365788 RMS 0.000141660 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 203.2223819043 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -232.248693671 A.U. after 7 cycles Convg = 0.4027D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10898184D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18766 -10.18740 -10.18739 -10.18684 -10.18684 Alpha occ. eigenvalues -- -10.18658 -0.84646 -0.73991 -0.73989 -0.59753 Alpha occ. eigenvalues -- -0.59752 -0.51863 -0.45925 -0.43818 -0.41730 Alpha occ. eigenvalues -- -0.41727 -0.35949 -0.34027 -0.34026 -0.24633 Alpha occ. eigenvalues -- -0.24632 Alpha virt. eigenvalues -- 0.00367 0.00368 0.09075 0.14470 0.14471 Alpha virt. eigenvalues -- 0.16408 0.18192 0.18193 0.19034 0.30276 Alpha virt. eigenvalues -- 0.30278 0.31928 0.31929 0.47481 0.52726 Alpha virt. eigenvalues -- 0.54935 0.55038 0.56423 0.59255 0.60187 Alpha virt. eigenvalues -- 0.60191 0.60218 0.60220 0.62692 0.62694 Alpha virt. eigenvalues -- 0.66757 0.66758 0.74491 0.84004 0.84006 Alpha virt. eigenvalues -- 0.84126 0.86498 0.86500 0.93916 0.93917 Alpha virt. eigenvalues -- 0.94066 0.95821 1.08269 1.08272 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20123 1.26189 1.39617 1.43653 Alpha virt. eigenvalues -- 1.43655 1.48706 1.48708 1.51544 1.51547 Alpha virt. eigenvalues -- 1.75693 1.79011 1.85743 1.89594 1.97373 Alpha virt. eigenvalues -- 1.97376 2.06643 2.06647 2.15182 2.15187 Alpha virt. eigenvalues -- 2.15481 2.15482 2.30975 2.30977 2.32200 Alpha virt. eigenvalues -- 2.54591 2.54594 2.65744 2.70599 2.70600 Alpha virt. eigenvalues -- 2.72223 2.72224 2.76023 3.01731 3.41104 Alpha virt. eigenvalues -- 4.08553 4.11782 4.11784 4.33042 4.33043 Alpha virt. eigenvalues -- 4.66615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848689 0.358905 0.551580 -0.031937 -0.040972 -0.031938 2 H 0.358905 0.602145 -0.043804 0.004791 0.000580 0.004792 3 C 0.551580 -0.043804 4.848737 0.551613 -0.031938 -0.040967 4 C -0.031937 0.004791 0.551613 4.848690 0.551590 -0.031940 5 C -0.040972 0.000580 -0.031938 0.551590 4.848690 0.551573 6 C -0.031938 0.004792 -0.040967 -0.031940 0.551573 4.848737 7 C 0.551583 -0.043807 -0.031940 -0.040956 -0.031937 0.551621 8 H -0.043800 -0.005883 0.358916 -0.043799 0.004792 0.000580 9 H 0.004792 -0.000182 -0.043802 0.358913 -0.043802 0.004791 10 H 0.000580 0.000016 0.004791 -0.043807 0.358905 -0.043804 11 H 0.004792 -0.000182 0.000580 0.004791 -0.043799 0.358916 12 H -0.043802 -0.005881 0.004791 0.000580 0.004792 -0.043802 7 8 9 10 11 12 1 C 0.551583 -0.043800 0.004792 0.000580 0.004792 -0.043802 2 H -0.043807 -0.005883 -0.000182 0.000016 -0.000182 -0.005881 3 C -0.031940 0.358916 -0.043802 0.004791 0.000580 0.004791 4 C -0.040956 -0.043799 0.358913 -0.043807 0.004791 0.000580 5 C -0.031937 0.004792 -0.043802 0.358905 -0.043799 0.004792 6 C 0.551621 0.000580 0.004791 -0.043804 0.358916 -0.043802 7 C 4.848692 0.004791 0.000580 0.004791 -0.043799 0.358912 8 H 0.004791 0.602115 -0.005884 -0.000182 0.000016 -0.000182 9 H 0.000580 -0.005884 0.602112 -0.005881 -0.000182 0.000016 10 H 0.004791 -0.000182 -0.005881 0.602146 -0.005883 -0.000182 11 H -0.043799 0.000016 -0.000182 -0.005883 0.602114 -0.005884 12 H 0.358912 -0.000182 0.000016 -0.000182 -0.005884 0.602113 Mulliken atomic charges: 1 1 C -0.128473 2 H 0.128510 3 C -0.128559 4 C -0.128529 5 C -0.128474 6 C -0.128557 7 C -0.128531 8 H 0.128520 9 H 0.128531 10 H 0.128510 11 H 0.128521 12 H 0.128531 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000038 2 H 0.000000 3 C -0.000039 4 C 0.000002 5 C 0.000036 6 C -0.000036 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.013680 2 H 0.013561 3 C -0.013494 4 C -0.013550 5 C -0.013678 6 C -0.013497 7 C -0.013548 8 H 0.013570 9 H 0.013593 10 H 0.013560 11 H 0.013572 12 H 0.013591 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000119 2 H 0.000000 3 C 0.000076 4 C 0.000043 5 C -0.000118 6 C 0.000075 7 C 0.000043 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1007 Tot= 0.1007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4036 YY= -31.4042 ZZ= -38.5970 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3980 YY= 2.3973 ZZ= -4.7954 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= -0.1210 XYY= -0.0001 XXY= -0.0002 XXZ= -0.1612 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0877 YYYY= -270.0769 ZZZZ= -40.0450 XXXY= -0.0017 XXXZ= -0.0003 YYYX= -0.0006 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0285 XXZZ= -60.3510 YYZZ= -60.3475 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437861645898D+02 KE= 2.299306254858D+02 Exact polarizability: 71.265 0.000 71.263 0.000 -0.001 20.960 Approx polarizability: 118.349 0.001 118.346 0.000 -0.001 31.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071172 -0.000138568 0.000210049 2 1 -0.000032958 -0.000064174 -0.000209588 3 6 0.000069766 -0.000215276 0.000209577 4 6 0.000191496 0.000009092 0.000209921 5 6 0.000060139 0.000147468 0.000209429 6 6 -0.000062856 0.000214466 0.000210268 7 6 -0.000190679 -0.000015973 0.000209310 8 1 0.000035504 -0.000057562 -0.000209828 9 1 0.000073967 0.000011550 -0.000209767 10 1 0.000035757 0.000062008 -0.000209729 11 1 -0.000035890 0.000057681 -0.000209727 12 1 -0.000073074 -0.000010712 -0.000209914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215276 RMS 0.000147452 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2223819043 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 102 RedAO= T NBF= 102 NBsUse= 102 1.00D-06 NBFU= 102 The nuclear repulsion energy is now 203.2223819043 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -232.248693672 A.U. after 7 cycles Convg = 0.3794D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.10898184D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18766 -10.18740 -10.18739 -10.18684 -10.18684 Alpha occ. eigenvalues -- -10.18658 -0.84646 -0.73991 -0.73989 -0.59753 Alpha occ. eigenvalues -- -0.59752 -0.51863 -0.45925 -0.43818 -0.41730 Alpha occ. eigenvalues -- -0.41727 -0.35949 -0.34027 -0.34026 -0.24633 Alpha occ. eigenvalues -- -0.24632 Alpha virt. eigenvalues -- 0.00367 0.00368 0.09075 0.14470 0.14471 Alpha virt. eigenvalues -- 0.16408 0.18192 0.18193 0.19034 0.30276 Alpha virt. eigenvalues -- 0.30278 0.31928 0.31929 0.47481 0.52726 Alpha virt. eigenvalues -- 0.54935 0.55038 0.56423 0.59255 0.60187 Alpha virt. eigenvalues -- 0.60191 0.60218 0.60220 0.62692 0.62694 Alpha virt. eigenvalues -- 0.66757 0.66758 0.74491 0.84004 0.84006 Alpha virt. eigenvalues -- 0.84126 0.86498 0.86500 0.93916 0.93917 Alpha virt. eigenvalues -- 0.94066 0.95821 1.08269 1.08272 1.14254 Alpha virt. eigenvalues -- 1.14260 1.20123 1.26189 1.39617 1.43653 Alpha virt. eigenvalues -- 1.43655 1.48706 1.48708 1.51544 1.51547 Alpha virt. eigenvalues -- 1.75693 1.79011 1.85743 1.89594 1.97373 Alpha virt. eigenvalues -- 1.97376 2.06643 2.06647 2.15182 2.15187 Alpha virt. eigenvalues -- 2.15481 2.15482 2.30975 2.30977 2.32200 Alpha virt. eigenvalues -- 2.54591 2.54594 2.65744 2.70599 2.70600 Alpha virt. eigenvalues -- 2.72223 2.72224 2.76023 3.01731 3.41104 Alpha virt. eigenvalues -- 4.08553 4.11782 4.11784 4.33042 4.33043 Alpha virt. eigenvalues -- 4.66615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848689 0.358905 0.551580 -0.031937 -0.040972 -0.031938 2 H 0.358905 0.602145 -0.043804 0.004791 0.000580 0.004792 3 C 0.551580 -0.043804 4.848737 0.551613 -0.031938 -0.040967 4 C -0.031937 0.004791 0.551613 4.848690 0.551590 -0.031940 5 C -0.040972 0.000580 -0.031938 0.551590 4.848690 0.551573 6 C -0.031938 0.004792 -0.040967 -0.031940 0.551573 4.848737 7 C 0.551583 -0.043807 -0.031940 -0.040956 -0.031937 0.551621 8 H -0.043800 -0.005883 0.358916 -0.043799 0.004792 0.000580 9 H 0.004792 -0.000182 -0.043802 0.358913 -0.043802 0.004791 10 H 0.000580 0.000016 0.004791 -0.043807 0.358905 -0.043804 11 H 0.004792 -0.000182 0.000580 0.004791 -0.043799 0.358916 12 H -0.043802 -0.005881 0.004791 0.000580 0.004792 -0.043802 7 8 9 10 11 12 1 C 0.551583 -0.043800 0.004792 0.000580 0.004792 -0.043802 2 H -0.043807 -0.005883 -0.000182 0.000016 -0.000182 -0.005881 3 C -0.031940 0.358916 -0.043802 0.004791 0.000580 0.004791 4 C -0.040956 -0.043799 0.358913 -0.043807 0.004791 0.000580 5 C -0.031937 0.004792 -0.043802 0.358905 -0.043799 0.004792 6 C 0.551621 0.000580 0.004791 -0.043804 0.358916 -0.043802 7 C 4.848692 0.004791 0.000580 0.004791 -0.043799 0.358912 8 H 0.004791 0.602115 -0.005884 -0.000182 0.000016 -0.000182 9 H 0.000580 -0.005884 0.602111 -0.005881 -0.000182 0.000016 10 H 0.004791 -0.000182 -0.005881 0.602146 -0.005883 -0.000182 11 H -0.043799 0.000016 -0.000182 -0.005883 0.602115 -0.005884 12 H 0.358912 -0.000182 0.000016 -0.000182 -0.005884 0.602113 Mulliken atomic charges: 1 1 C -0.128473 2 H 0.128510 3 C -0.128559 4 C -0.128529 5 C -0.128474 6 C -0.128557 7 C -0.128531 8 H 0.128521 9 H 0.128531 10 H 0.128510 11 H 0.128521 12 H 0.128531 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000038 2 H 0.000000 3 C -0.000038 4 C 0.000002 5 C 0.000035 6 C -0.000037 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.013680 2 H 0.013561 3 C -0.013494 4 C -0.013550 5 C -0.013678 6 C -0.013497 7 C -0.013548 8 H 0.013571 9 H 0.013593 10 H 0.013560 11 H 0.013571 12 H 0.013591 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000119 2 H 0.000000 3 C 0.000076 4 C 0.000043 5 C -0.000118 6 C 0.000074 7 C 0.000043 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1007 Tot= 0.1007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4036 YY= -31.4042 ZZ= -38.5970 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3980 YY= 2.3973 ZZ= -4.7954 XY= -0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0002 ZZZ= 0.1210 XYY= -0.0001 XXY= -0.0002 XXZ= 0.1613 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1612 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0877 YYYY= -270.0769 ZZZZ= -40.0450 XXXY= -0.0017 XXXZ= -0.0003 YYYX= -0.0006 YYYZ= 0.0011 ZZZX= -0.0005 ZZZY= 0.0018 XXYY= -90.0285 XXZZ= -60.3510 YYZZ= -60.3475 XXYZ= 0.0004 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.032223819043D+02 E-N=-9.437861646060D+02 KE= 2.299306254864D+02 Exact polarizability: 71.265 0.000 71.263 0.000 -0.001 20.960 Approx polarizability: 118.349 0.001 118.346 0.000 -0.001 31.036 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071161 -0.000138573 -0.000209410 2 1 -0.000032956 -0.000064164 0.000209856 3 6 0.000069763 -0.000215282 -0.000209974 4 6 0.000191499 0.000009075 -0.000209586 5 6 0.000060149 0.000147459 -0.000210028 6 6 -0.000062858 0.000214460 -0.000209285 7 6 -0.000190681 -0.000015991 -0.000210197 8 1 0.000035496 -0.000057548 0.000209664 9 1 0.000073962 0.000011554 0.000209815 10 1 0.000035759 0.000062020 0.000209714 11 1 -0.000035898 0.000057696 0.000209767 12 1 -0.000073076 -0.000010707 0.000209665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215282 RMS 0.000147446 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 8.4452907814D-05 Isotropic polarizability= 54.50 Bohr**3. 1 2 3 1 0.712659D+02 2 -0.323340D-03 0.712646D+02 3 0.190084D-03 -0.677574D-03 0.209601D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.2028538159D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.3227389706D-03 Max difference in off-diagonal hyperpolarizabilities= 6.6346533368D-06 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.211764D-03 K= 2 block: 1 2 1 -0.141209D-02 2 -0.289659D-03 0.159251D-02 K= 3 block: 1 2 3 1 0.164640D-03 2 -0.675162D-04 -0.125987D-03 3 0.493075D-04 -0.172328D-04 -0.615431D-05 Full mass-weighted force constant matrix: Low frequencies --- -15.9412 -6.5407 -0.0012 -0.0008 -0.0004 4.2601 Low frequencies --- 414.2195 414.9882 621.8988 Diagonal vibrational polarizability: 0.2884583 0.2887313 4.3316937 Diagonal vibrational hyperpolarizability: 0.0001024 -0.0002809 0.0000275 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 414.2195 414.9882 621.8988 Red. masses -- 2.9599 2.9620 6.0821 Frc consts -- 0.2992 0.3005 1.3859 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 0.0000 0.0000 3.5567 Depolar (P) -- 0.7496 0.6148 0.7500 Depolar (U) -- 0.8569 0.7615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 0.09 0.11 0.32 0.00 2 1 0.00 0.00 0.49 0.00 0.00 0.19 0.23 0.26 0.00 3 6 0.00 0.00 -0.19 0.00 0.00 0.15 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 -0.24 0.29 -0.09 0.00 5 6 0.00 0.00 0.23 0.00 0.00 0.09 -0.11 -0.32 0.00 6 6 0.00 0.00 -0.19 0.00 0.00 0.15 -0.16 -0.04 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 -0.24 -0.29 0.09 0.00 8 1 0.00 0.00 -0.41 0.00 0.00 0.33 -0.16 -0.16 0.00 9 1 0.00 0.00 -0.08 0.00 0.00 -0.52 0.28 0.15 0.00 10 1 0.00 0.00 0.49 0.00 0.00 0.19 -0.23 -0.26 0.00 11 1 0.00 0.00 -0.41 0.00 0.00 0.33 0.16 0.16 0.00 12 1 0.00 0.00 -0.08 0.00 0.00 -0.52 -0.28 -0.15 0.00 4 5 6 A A A Frequencies -- 622.0509 693.9175 717.5338 Red. masses -- 6.0810 1.0848 3.9160 Frc consts -- 1.3864 0.3078 1.1879 IR Inten -- 0.0000 77.5065 0.0000 Raman Activ -- 3.5544 0.0000 0.0000 Depolar (P) -- 0.7500 0.7439 0.7494 Depolar (U) -- 0.8571 0.8532 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 1 0.12 -0.21 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 3 6 -0.17 0.31 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 4 6 0.22 0.13 0.00 0.00 0.00 0.03 0.00 0.00 0.21 5 6 0.19 0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 6 6 0.17 -0.31 0.00 0.00 0.00 0.03 0.00 0.00 0.21 7 6 -0.22 -0.13 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 8 1 -0.22 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.23 -0.17 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.12 0.21 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.22 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.23 0.17 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 863.9245 864.7897 968.7758 Red. masses -- 1.2477 1.2477 1.3555 Frc consts -- 0.5487 0.5498 0.7496 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 5.9557 5.9546 0.0000 Depolar (P) -- 0.7500 0.7500 0.6598 Depolar (U) -- 0.8571 0.8571 0.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 2 1 0.00 0.00 0.53 0.00 0.00 0.22 0.00 0.00 -0.54 3 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.07 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.02 5 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.10 6 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.07 7 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.02 8 1 0.00 0.00 0.45 0.00 0.00 -0.35 0.00 0.00 0.41 9 1 0.00 0.00 -0.07 0.00 0.00 -0.57 0.00 0.00 0.13 10 1 0.00 0.00 -0.53 0.00 0.00 -0.22 0.00 0.00 -0.54 11 1 0.00 0.00 -0.45 0.00 0.00 0.35 0.00 0.00 0.41 12 1 0.00 0.00 0.07 0.00 0.00 0.57 0.00 0.00 0.13 10 11 12 A A A Frequencies -- 969.3938 1010.8397 1019.9813 Red. masses -- 1.3551 1.2192 6.5547 Frc consts -- 0.7503 0.7340 4.0178 IR Inten -- 0.0003 0.0000 0.0000 Raman Activ -- 0.0000 0.0001 0.0000 Depolar (P) -- 0.7322 0.7500 0.1012 Depolar (U) -- 0.8454 0.8571 0.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.14 0.26 0.00 2 1 0.00 0.00 0.16 0.00 0.00 0.40 0.13 0.25 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.15 -0.25 0.00 4 6 0.00 0.00 0.10 0.00 0.00 -0.06 -0.29 -0.01 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.06 0.14 0.26 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.06 0.15 -0.25 0.00 7 6 0.00 0.00 0.10 0.00 0.00 0.06 -0.29 -0.01 0.00 8 1 0.00 0.00 0.39 0.00 0.00 -0.40 0.15 -0.24 0.00 9 1 0.00 0.00 -0.55 0.00 0.00 0.41 -0.29 -0.01 0.00 10 1 0.00 0.00 0.16 0.00 0.00 -0.40 0.13 0.25 0.00 11 1 0.00 0.00 0.39 0.00 0.00 0.40 0.15 -0.24 0.00 12 1 0.00 0.00 -0.55 0.00 0.00 -0.41 -0.29 -0.01 0.00 13 14 15 A A A Frequencies -- 1021.2683 1069.4022 1069.8182 Red. masses -- 6.0323 1.6989 1.6981 Frc consts -- 3.7069 1.1447 1.1451 IR Inten -- 0.0000 3.2672 3.2796 Raman Activ -- 51.8357 0.0000 0.0000 Depolar (P) -- 0.1019 0.1141 0.1136 Depolar (U) -- 0.1850 0.2049 0.2041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.24 0.00 0.09 0.03 0.00 0.00 0.11 0.00 2 1 -0.14 -0.27 0.00 0.42 -0.13 0.00 -0.25 0.25 0.00 3 6 0.15 -0.23 0.00 -0.07 0.09 0.00 -0.06 -0.06 0.00 4 6 0.28 0.01 0.00 -0.04 -0.08 0.00 0.11 -0.03 0.00 5 6 0.13 0.24 0.00 0.09 0.03 0.00 0.00 0.11 0.00 6 6 -0.15 0.23 0.00 -0.07 0.09 0.00 -0.06 -0.06 0.00 7 6 -0.28 -0.01 0.00 -0.04 -0.08 0.00 0.11 -0.03 0.00 8 1 0.16 -0.26 0.00 -0.13 0.07 0.00 -0.45 -0.30 0.00 9 1 0.30 0.01 0.00 -0.03 -0.50 0.00 0.12 -0.20 0.00 10 1 0.14 0.27 0.00 0.42 -0.13 0.00 -0.25 0.25 0.00 11 1 -0.16 0.26 0.00 -0.13 0.07 0.00 -0.45 -0.30 0.00 12 1 -0.30 -0.01 0.00 -0.03 -0.50 0.00 0.12 -0.20 0.00 16 17 18 A A A Frequencies -- 1185.8702 1208.0425 1208.1318 Red. masses -- 1.0789 1.1367 1.1368 Frc consts -- 0.8940 0.9774 0.9776 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 9.8667 9.8640 Depolar (P) -- 0.1064 0.7500 0.7500 Depolar (U) -- 0.1924 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 2 1 -0.36 0.19 0.00 -0.14 0.07 0.00 -0.49 0.26 0.00 3 6 0.03 0.02 0.00 -0.04 -0.02 0.00 0.04 0.03 0.00 4 6 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.03 0.02 0.00 0.02 -0.01 0.00 0.05 -0.03 0.00 6 6 0.03 0.02 0.00 0.04 0.02 0.00 -0.04 -0.03 0.00 7 6 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 8 1 0.35 0.22 0.00 -0.34 -0.21 0.00 0.35 0.22 0.00 9 1 0.01 -0.41 0.00 -0.02 0.56 0.00 0.00 0.14 0.00 10 1 -0.36 0.19 0.00 0.14 -0.07 0.00 0.49 -0.26 0.00 11 1 0.35 0.22 0.00 0.34 0.21 0.00 -0.35 -0.22 0.00 12 1 0.01 -0.41 0.00 0.02 -0.56 0.00 0.00 -0.14 0.00 19 20 21 A A A Frequencies -- 1358.0255 1387.2458 1531.7121 Red. masses -- 6.7238 1.2477 2.0183 Frc consts -- 7.3061 1.4147 2.7899 IR Inten -- 0.0000 0.0000 6.5559 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.1115 0.7348 0.7499 Depolar (U) -- 0.2005 0.8472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.14 0.00 0.05 -0.03 0.00 -0.13 0.02 0.00 2 1 -0.25 0.13 0.00 -0.36 0.19 0.00 0.38 -0.27 0.00 3 6 -0.25 -0.16 0.00 0.05 0.03 0.00 0.05 -0.08 0.00 4 6 -0.01 0.29 0.00 0.00 0.06 0.00 0.04 0.13 0.00 5 6 0.26 -0.14 0.00 -0.05 0.03 0.00 -0.13 0.02 0.00 6 6 -0.25 -0.16 0.00 -0.05 -0.03 0.00 0.05 -0.08 0.00 7 6 -0.01 0.29 0.00 0.00 -0.06 0.00 0.04 0.13 0.00 8 1 0.24 0.15 0.00 -0.34 -0.21 0.00 0.05 -0.10 0.00 9 1 0.01 -0.28 0.00 0.01 -0.40 0.00 0.07 -0.47 0.00 10 1 -0.25 0.13 0.00 0.36 -0.19 0.00 0.38 -0.27 0.00 11 1 0.24 0.15 0.00 0.34 0.21 0.00 0.05 -0.10 0.00 12 1 0.01 -0.28 0.00 -0.01 0.40 0.00 0.07 -0.47 0.00 22 23 24 A A A Frequencies -- 1532.1491 1657.0254 1657.1273 Red. masses -- 2.0196 5.3326 5.3363 Frc consts -- 2.7933 8.6268 8.6338 IR Inten -- 6.5280 0.0000 0.0000 Raman Activ -- 0.0000 11.4785 11.4860 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.00 0.29 -0.15 0.00 0.07 0.13 0.00 2 1 -0.29 0.05 0.00 -0.37 0.20 0.00 0.08 0.14 0.00 3 6 0.12 0.08 0.00 -0.21 0.02 0.00 -0.20 -0.21 0.00 4 6 -0.08 0.07 0.00 0.14 -0.16 0.00 0.06 0.29 0.00 5 6 0.03 -0.11 0.00 -0.29 0.15 0.00 -0.07 -0.13 0.00 6 6 0.12 0.08 0.00 0.21 -0.02 0.00 0.20 0.21 0.00 7 6 -0.08 0.07 0.00 -0.14 0.16 0.00 -0.06 -0.29 0.00 8 1 -0.46 -0.28 0.00 0.10 0.23 0.00 0.35 0.12 0.00 9 1 -0.09 -0.26 0.00 0.14 0.21 0.00 0.09 -0.36 0.00 10 1 -0.29 0.05 0.00 0.37 -0.20 0.00 -0.08 -0.14 0.00 11 1 -0.46 -0.28 0.00 -0.10 -0.23 0.00 -0.35 -0.12 0.00 12 1 -0.09 -0.26 0.00 -0.14 -0.21 0.00 -0.09 0.36 0.00 25 26 27 A A A Frequencies -- 3176.1109 3185.6232 3185.8908 Red. masses -- 1.0834 1.0875 1.0875 Frc consts -- 6.4393 6.5023 6.5033 IR Inten -- 0.0029 0.0000 0.0000 Raman Activ -- 0.0000 136.5402 136.5539 Depolar (P) -- 0.1790 0.7499 0.7500 Depolar (U) -- 0.3037 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.02 0.00 -0.02 -0.04 0.00 2 1 0.19 0.36 0.00 -0.11 -0.21 0.00 0.25 0.46 0.00 3 6 -0.02 0.03 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 5 6 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.02 0.04 0.00 6 6 -0.02 0.03 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 7 6 0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 8 1 0.22 -0.35 0.00 -0.30 0.49 0.00 0.03 -0.05 0.00 9 1 -0.40 -0.01 0.00 0.33 0.01 0.00 0.47 0.02 0.00 10 1 0.19 0.36 0.00 0.11 0.21 0.00 -0.25 -0.46 0.00 11 1 0.22 -0.35 0.00 0.30 -0.49 0.00 -0.03 0.05 0.00 12 1 -0.41 -0.01 0.00 -0.33 -0.01 0.00 -0.47 -0.02 0.00 28 29 30 A A A Frequencies -- 3201.4318 3201.6724 3212.2168 Red. masses -- 1.0949 1.0949 1.0991 Frc consts -- 6.6118 6.6129 6.6822 IR Inten -- 52.0318 52.0048 0.0000 Raman Activ -- 0.0000 0.0000 376.5876 Depolar (P) -- 0.5346 0.6854 0.1041 Depolar (U) -- 0.6967 0.8133 0.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.02 0.04 0.00 0.02 0.03 0.00 2 1 -0.14 -0.26 0.00 -0.23 -0.44 0.00 -0.19 -0.36 0.00 3 6 -0.03 0.04 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 4 6 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 5 6 0.02 0.02 0.00 0.02 0.04 0.00 -0.02 -0.03 0.00 6 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 7 6 -0.03 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 8 1 0.30 -0.49 0.00 0.00 0.01 0.00 0.21 -0.34 0.00 9 1 0.28 0.01 0.00 -0.50 -0.01 0.00 0.41 0.01 0.00 10 1 -0.14 -0.26 0.00 -0.23 -0.44 0.00 0.19 0.36 0.00 11 1 0.30 -0.49 0.00 0.00 0.01 0.00 -0.21 0.34 0.00 12 1 0.28 0.01 0.00 -0.50 -0.01 0.00 -0.41 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 317.22973 317.25568 634.48541 X 0.99934 -0.03631 0.00000 Y 0.03631 0.99934 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27303 0.27301 0.13651 Rotational constants (GHZ): 5.68907 5.68860 2.84442 Zero-point vibrational energy 264560.6 (Joules/Mol) 63.23150 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.97 597.07 894.77 894.99 998.39 (Kelvin) 1032.37 1242.99 1244.24 1393.85 1394.74 1454.37 1467.52 1469.38 1538.63 1539.23 1706.20 1738.10 1738.23 1953.89 1995.93 2203.79 2204.42 2384.09 2384.23 4569.71 4583.40 4583.78 4606.14 4606.49 4621.66 Zero-point correction= 0.100766 (Hartree/Particle) Thermal correction to Energy= 0.105153 Thermal correction to Enthalpy= 0.106097 Thermal correction to Gibbs Free Energy= 0.073304 Sum of electronic and zero-point Energies= -232.147890 Sum of electronic and thermal Energies= -232.143503 Sum of electronic and thermal Enthalpies= -232.142559 Sum of electronic and thermal Free Energies= -232.175352 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.985 17.128 69.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.207 11.167 4.380 Vibration 1 0.778 1.439 0.912 Vibration 2 0.778 1.438 0.909 Q Log10(Q) Ln(Q) Total Bot 0.191684D-33 -33.717415 -77.637217 Total V=0 0.428098D+13 12.631543 29.085202 Vib (Bot) 0.781893D-46 -46.106853 -106.164952 Vib (Bot) 1 0.425770D+00 -0.370825 -0.853857 Vib (Bot) 2 0.424734D+00 -0.371883 -0.856292 Vib (V=0) 0.174624D+01 0.242105 0.557467 Vib (V=0) 1 0.115672D+01 0.063228 0.145587 Vib (V=0) 2 0.115605D+01 0.062976 0.145007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904584D+05 4.956449 11.412645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155551 0.000002476 0.000000319 2 1 0.000071390 0.000001142 0.000000134 3 6 0.000156968 0.000162728 -0.000000199 4 6 -0.000098090 0.000164476 0.000000167 5 6 -0.000158203 -0.000016384 -0.000000299 6 6 -0.000159505 -0.000156251 0.000000492 7 6 0.000103790 -0.000160507 -0.000000443 8 1 0.000033690 0.000057786 -0.000000082 9 1 -0.000044652 0.000059175 0.000000024 10 1 -0.000070809 0.000002344 -0.000000008 11 1 -0.000033622 -0.000058196 0.000000020 12 1 0.000043491 -0.000058788 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164476 RMS 0.000083937 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000156( 1) 0.000002( 13) 0.000000( 25) 2 H 0.000071( 2) 0.000001( 14) 0.000000( 26) 3 C 0.000157( 3) 0.000163( 15) 0.000000( 27) 4 C -0.000098( 4) 0.000164( 16) 0.000000( 28) 5 C -0.000158( 5) -0.000016( 17) 0.000000( 29) 6 C -0.000160( 6) -0.000156( 18) 0.000000( 30) 7 C 0.000104( 7) -0.000161( 19) 0.000000( 31) 8 H 0.000034( 8) 0.000058( 20) 0.000000( 32) 9 H -0.000045( 9) 0.000059( 21) 0.000000( 33) 10 H -0.000071( 10) 0.000002( 22) 0.000000( 34) 11 H -0.000034( 11) -0.000058( 23) 0.000000( 35) 12 H 0.000043( 12) -0.000059( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000164476 RMS 0.000083937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01482 0.01487 0.02880 0.03252 0.05119 Eigenvalues --- 0.05119 0.05455 0.06449 0.06453 0.07738 Eigenvalues --- 0.07745 0.10432 0.10437 0.17966 0.18823 Eigenvalues --- 0.18850 0.19071 0.19938 0.28017 0.39617 Eigenvalues --- 0.39631 0.68235 0.68247 0.82349 0.95314 Eigenvalues --- 1.03750 1.11494 1.11566 1.29494 1.29513 Angle between quadratic step and forces= 34.92 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 0.000000 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.63870 0.00016 0.00000 0.00040 0.00040 2.63910 Y1 0.00029 0.00000 0.00000 0.00002 0.00000 0.00030 Z1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 X2 4.69268 0.00007 0.00000 0.00059 0.00059 4.69327 Y2 0.00053 0.00000 0.00000 -0.00003 -0.00005 0.00049 Z2 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 X3 1.31901 0.00016 0.00000 0.00037 0.00038 1.31939 Y3 2.28533 0.00016 0.00000 0.00051 0.00051 2.28584 Z3 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 X4 -1.31968 -0.00010 0.00000 -0.00018 -0.00017 -1.31985 Y4 2.28510 0.00016 0.00000 0.00042 0.00043 2.28552 Z4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X5 -2.63869 -0.00016 0.00000 -0.00041 -0.00041 -2.63910 Y5 -0.00028 -0.00002 0.00000 -0.00003 -0.00003 -0.00030 Z5 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X6 -1.31900 -0.00016 0.00000 -0.00037 -0.00038 -1.31938 Y6 -2.28534 -0.00016 0.00000 -0.00051 -0.00051 -2.28585 Z6 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 X7 1.31967 0.00010 0.00000 0.00019 0.00018 1.31985 Y7 -2.28510 -0.00016 0.00000 -0.00042 -0.00043 -2.28553 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 X8 2.34583 0.00003 0.00000 0.00044 0.00046 2.34629 Y8 4.06425 0.00006 0.00000 0.00066 0.00065 4.06490 Z8 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X9 -2.34676 -0.00004 0.00000 -0.00052 -0.00051 -2.34726 Y9 4.06383 0.00006 0.00000 0.00044 0.00045 4.06428 Z9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 X10 -4.69267 -0.00007 0.00000 -0.00059 -0.00059 -4.69327 Y10 -0.00058 0.00000 0.00000 0.00007 0.00009 -0.00049 Z10 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 X11 -2.34584 -0.00003 0.00000 -0.00043 -0.00045 -2.34629 Y11 -4.06425 -0.00006 0.00000 -0.00067 -0.00066 -4.06490 Z11 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X12 2.34677 0.00004 0.00000 0.00051 0.00049 2.34726 Y12 -4.06383 -0.00006 0.00000 -0.00045 -0.00046 -4.06429 Z12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-4.369357D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H6|PCUSER|16-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Benzene ( C6H6 )||0,1|C,1.396337866 8,0.0001543456,0.0000118576|H,2.4832572937,0.0002817713,0.0000197681|C ,0.6979889274,1.2093465185,0.0000178817|C,-0.6983422041,1.2092211103,0 .0000047582|C,-1.3963360786,-0.0001461126,-0.0000131403|C,-0.697986900 8,-1.2093501234,-0.0000189703|C,0.698337853,-1.2092223311,-0.00000255| H,1.2413612604,2.1507079458,0.0000324487|H,-1.2418497801,2.1504881239, 0.0000089666|H,-2.4832565784,-0.0003076418,-0.0000241123|H,-1.24136638 64,-2.1507065439,-0.0000328535|H,1.2418574095,-2.1504840994,-0.0000032 393||Version=x86-Win32-G03RevB.04|State=1-A|HF=-232.2486562|RMSD=4.775 e-009|RMSF=8.394e-005|Dipole=0.0000004,-0.0000024,0.0000002|DipoleDeri v=0.1371891,0.0001479,0.0000015,-0.0000419,-0.0672981,0.0000004,0.0000 014,0.0000004,-0.1109821,-0.127016,-0.0000159,-0.0000018,-0.000012,0.0 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 27 minutes 38.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 22:54:27 2010.