Entering Gaussian System, Link 0=g03 Input=a00040.gjf Output=a00040.log Initial command: l1.exe .\gxx.inp a00040.log /scrdir=.\ Entering Link 1 = l1.exe PID= 752. 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 26-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; -------------------------- 2-Butene (cis-CH3CH=CHCH3) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24315 -0.00135 0.91089 H -0.18646 -0.00231 2.00017 C 0.91273 0.0015 0.23615 H 1.83337 0.00268 0.82111 C -1.63891 -0.00346 0.35256 H -2.19666 -0.88501 0.6972 H -2.20011 0.8751 0.69924 H -1.66052 -0.00223 -0.7407 C 1.11284 0.00334 -1.25376 H 1.69074 -0.87523 -1.57181 H 0.17149 0.00191 -1.81012 H 1.68709 0.88488 -1.57015 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 -0.243151 -0.001352 0.910893 2 1 0 -0.186455 -0.002311 2.000174 3 6 0 0.912733 0.001503 0.236151 4 1 0 1.833367 0.002682 0.821112 5 6 0 -1.638912 -0.003455 0.352561 6 1 0 -2.196663 -0.885006 0.697199 7 1 0 -2.200111 0.875104 0.699236 8 1 0 -1.660519 -0.002227 -0.740698 9 6 0 1.112840 0.003337 -1.253762 10 1 0 1.690740 -0.875225 -1.571809 11 1 0 0.171488 0.001906 -1.810124 12 1 0 1.687094 0.884885 -1.570149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090755 0.000000 3 C 1.338414 2.078462 0.000000 4 H 2.078462 2.338780 1.090755 0.000000 5 C 1.503292 2.196420 2.554303 3.503754 0.000000 6 H 2.154697 2.553004 3.266008 4.128497 1.098633 7 H 2.154684 2.552862 3.266102 4.128549 1.098633 8 H 2.176393 3.112112 2.752430 3.827076 1.093473 9 C 2.554303 3.503754 1.503292 2.196420 3.186292 10 H 3.266098 4.128547 2.154685 2.552867 3.943318 11 H 2.752430 3.827076 2.176393 3.112112 2.820423 12 H 3.266012 4.128499 2.154697 2.552999 3.943130 6 7 8 9 10 6 H 0.000000 7 H 1.760114 0.000000 8 H 1.770395 1.770389 0.000000 9 C 3.943123 3.943326 2.820423 0.000000 10 H 4.501155 4.833220 3.561433 1.098633 0.000000 11 H 3.561099 3.561438 2.121306 1.093473 1.770389 12 H 4.832903 4.501173 3.561105 1.098633 1.760114 11 12 11 H 0.000000 12 H 1.770395 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] 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 -0.669207 0.664088 0.000000 2 1 0 -1.169390 1.633399 0.000003 3 6 0 0.669207 0.664088 0.000000 4 1 0 1.169390 1.633399 -0.000004 5 6 0 -1.593146 -0.521755 0.000000 6 1 0 -2.250457 -0.505400 0.880153 7 1 0 -2.250708 -0.505180 -0.879961 8 1 0 -1.060653 -1.476813 -0.000201 9 6 0 1.593146 -0.521755 0.000000 10 1 0 2.250699 -0.505188 0.879968 11 1 0 1.060653 -1.476813 0.000188 12 1 0 2.250466 -0.505393 -0.880146 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3068087 5.0422923 4.0438266 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.264617939504 1.254944027988 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.264617939504 1.254944027988 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.264617939504 1.254944027988 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.264617939504 1.254944027988 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -2.209827202120 3.086676489341 0.000006121417 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 -2.209827202120 3.086676489341 0.000006121417 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.264617928047 1.254944187987 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.264617928047 1.254944187987 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.264617928047 1.254944187987 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.264617928047 1.254944187987 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.209827116120 3.086676631559 -0.000006769327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.209827116120 3.086676631559 -0.000006769327 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.010609311914 -0.985974835173 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.010609311914 -0.985974835173 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.010609311914 -0.985974835173 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.010609311914 -0.985974835173 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.252746469646 -0.955067555504 1.663248309735 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -4.252746469646 -0.955067555504 1.663248309735 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.253221126492 -0.954652105979 -1.662885802223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.253221126492 -0.954652105979 -1.662885802223 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -2.004344015208 -2.790772354711 -0.000380589074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -2.004344015208 -2.790772354711 -0.000380589074 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 3.010609344347 -0.985974897010 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 3.010609344347 -0.985974897010 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 3.010609344347 -0.985974897010 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 3.010609344347 -0.985974897010 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 4.253204269366 -0.954666075925 1.662898923089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 4.253204269366 -0.954666075925 1.662898923089 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 2.004343641486 -2.790772080828 0.000355330146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 2.004343641486 -2.790772080828 0.000355330146 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 4.252763660641 -0.955053850706 -1.663235207203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 4.252763660641 -0.955053850706 -1.663235207203 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5071336. 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) = -157.224768846 A.U. after 12 cycles Convg = 0.2204D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4714294. 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. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 192 with in-core refinement. Isotropic polarizability for W= 0.000000 42.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17844 -10.17761 -10.17698 -10.17697 -0.78842 Alpha occ. eigenvalues -- -0.71735 -0.64952 -0.52080 -0.47165 -0.41154 Alpha occ. eigenvalues -- -0.40732 -0.39672 -0.38059 -0.35769 -0.32709 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03682 0.10290 0.12003 0.14313 0.16857 Alpha virt. eigenvalues -- 0.17604 0.18996 0.19041 0.22361 0.22593 Alpha virt. eigenvalues -- 0.31683 0.46213 0.49408 0.51367 0.52172 Alpha virt. eigenvalues -- 0.59979 0.62129 0.62869 0.65365 0.68098 Alpha virt. eigenvalues -- 0.68872 0.74721 0.78611 0.80655 0.86341 Alpha virt. eigenvalues -- 0.89542 0.89629 0.90144 0.92484 0.93116 Alpha virt. eigenvalues -- 0.96064 1.00106 1.13940 1.23488 1.26687 Alpha virt. eigenvalues -- 1.36854 1.49236 1.53871 1.56705 1.75234 Alpha virt. eigenvalues -- 1.79418 1.86173 1.95902 2.01055 2.04905 Alpha virt. eigenvalues -- 2.06176 2.10135 2.27543 2.28688 2.32411 Alpha virt. eigenvalues -- 2.41220 2.49838 2.50977 2.52108 2.81399 Alpha virt. eigenvalues -- 2.99425 4.09586 4.21178 4.30047 4.49040 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17844 -10.17761 -10.17698 -10.17697 -0.78842 1 1 C 1S 0.69921 -0.68686 -0.06087 0.14590 -0.13334 2 2S 0.03426 -0.03456 -0.00319 0.00743 0.25727 3 2PX -0.00032 -0.00027 0.00005 -0.00006 0.05168 4 2PY -0.00003 0.00013 0.00023 -0.00016 -0.02689 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00653 0.01453 0.00349 -0.00589 0.17467 7 3PX 0.00084 0.00307 -0.00089 0.00120 0.00014 8 3PY 0.00027 -0.00173 -0.00139 0.00279 0.00237 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00658 0.00604 0.00043 -0.00103 0.00592 11 4YY -0.00676 0.00633 0.00037 -0.00113 -0.00012 12 4ZZ -0.00685 0.00647 0.00043 -0.00131 -0.01388 13 4XY -0.00001 -0.00005 -0.00011 0.00019 0.00097 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00025 0.00026 -0.00006 -0.00003 0.06440 17 2S 0.00147 -0.00088 0.00020 -0.00003 0.00877 18 3 C 1S 0.69918 0.68689 -0.06065 -0.14600 -0.13334 19 2S 0.03426 0.03456 -0.00318 -0.00743 0.25727 20 2PX 0.00032 -0.00027 -0.00005 -0.00006 -0.05168 21 2PY -0.00003 -0.00013 0.00023 0.00016 -0.02689 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S -0.00652 -0.01453 0.00349 0.00590 0.17467 24 3PX -0.00084 0.00307 0.00089 0.00120 -0.00014 25 3PY 0.00027 0.00173 -0.00139 -0.00279 0.00237 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00658 -0.00604 0.00043 0.00103 0.00592 28 4YY -0.00676 -0.00633 0.00037 0.00113 -0.00012 29 4ZZ -0.00685 -0.00647 0.00043 0.00131 -0.01388 30 4XY 0.00001 -0.00005 0.00011 0.00019 -0.00097 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.00025 -0.00026 -0.00006 0.00003 0.06440 34 2S 0.00147 0.00088 0.00020 0.00003 0.00877 35 5 C 1S 0.06061 -0.14578 0.69996 -0.68631 -0.08788 36 2S 0.00290 -0.00725 0.03522 -0.03468 0.16501 37 2PX -0.00021 0.00010 -0.00004 -0.00002 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-0.00018 0.00083 0.00480 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 76 2S -0.00002 0.00000 0.00004 0.00001 -0.00018 56 57 58 59 60 56 9 C 1S 2.05026 57 2S -0.01153 0.29952 58 2PX 0.00000 0.00000 0.39914 59 2PY 0.00000 0.00000 0.00000 0.39511 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.40013 61 3S -0.03331 0.22760 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.11147 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10701 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.10463 65 4XX -0.00142 -0.00102 0.00000 0.00000 0.00000 66 4YY -0.00137 -0.00181 0.00000 0.00000 0.00000 67 4ZZ -0.00147 -0.00003 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00165 0.02717 0.03380 0.00005 0.06209 72 2S -0.00068 0.01185 0.02080 0.00004 0.04007 73 11 H 1S -0.00172 0.02788 0.02426 0.07352 0.00000 74 2S -0.00061 0.01144 0.01432 0.04517 0.00000 75 12 H 1S -0.00165 0.02717 0.03378 0.00005 0.06212 76 2S -0.00069 0.01185 0.02079 0.00004 0.04009 61 62 63 64 65 61 3S 0.29049 62 3PX 0.00000 0.09729 63 3PY 0.00000 0.00000 0.09259 64 3PZ 0.00000 0.00000 0.00000 0.08440 65 4XX -0.00001 0.00000 0.00000 0.00000 0.00041 66 4YY -0.00100 0.00000 0.00000 0.00000 -0.00007 67 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00011 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03182 0.02357 0.00002 0.04024 0.00033 72 2S 0.00952 0.02238 0.00003 0.04033 0.00057 73 11 H 1S 0.03474 0.01568 0.04897 0.00000 -0.00057 74 2S 0.00845 0.01422 0.04658 0.00000 -0.00114 75 12 H 1S 0.03182 0.02355 0.00002 0.04026 0.00033 76 2S 0.00952 0.02236 0.00003 0.04035 0.00057 66 67 68 69 70 66 4YY 0.00149 67 4ZZ -0.00026 0.00110 68 4XY 0.00000 0.00000 0.00109 69 4XZ 0.00000 0.00000 0.00000 0.00172 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 71 10 H 1S -0.00092 0.00255 0.00000 0.00375 0.00000 72 2S -0.00235 0.00253 0.00000 0.00087 0.00000 73 11 H 1S 0.00405 -0.00082 0.00296 0.00000 0.00000 74 2S 0.00421 -0.00216 0.00059 0.00000 0.00000 75 12 H 1S -0.00092 0.00255 0.00000 0.00375 0.00000 76 2S -0.00235 0.00253 0.00000 0.00087 0.00000 71 72 73 74 75 71 10 H 1S 0.21131 72 2S 0.10887 0.14527 73 11 H 1S -0.00042 -0.00624 0.21266 74 2S -0.00600 -0.01636 0.10534 0.13690 75 12 H 1S -0.00041 -0.00699 -0.00042 -0.00600 0.21131 76 2S -0.00699 -0.02166 -0.00624 -0.01636 0.10887 76 76 2S 0.14527 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.70730 3 2PX 0.76203 4 2PY 0.71483 5 2PZ 0.57068 6 3S 0.50863 7 3PX 0.18954 8 3PY 0.20359 9 3PZ 0.43445 10 4XX 0.00266 11 4YY 0.00706 12 4ZZ -0.02454 13 4XY 0.01430 14 4XZ 0.00702 15 4YZ 0.00137 16 2 H 1S 0.53420 17 2S 0.34746 18 3 C 1S 1.99183 19 2S 0.70730 20 2PX 0.76203 21 2PY 0.71483 22 2PZ 0.57068 23 3S 0.50863 24 3PX 0.18954 25 3PY 0.20359 26 3PZ 0.43445 27 4XX 0.00266 28 4YY 0.00706 29 4ZZ -0.02454 30 4XY 0.01430 31 4XZ 0.00702 32 4YZ 0.00137 33 4 H 1S 0.53420 34 2S 0.34746 35 5 C 1S 1.99184 36 2S 0.67686 37 2PX 0.71313 38 2PY 0.70946 39 2PZ 0.71241 40 3S 0.63782 41 3PX 0.35103 42 3PY 0.31371 43 3PZ 0.35280 44 4XX -0.00112 45 4YY 0.00280 46 4ZZ 0.00412 47 4XY 0.00871 48 4XZ 0.01234 49 4YZ 0.00170 50 6 H 1S 0.52375 51 2S 0.32217 52 7 H 1S 0.52375 53 2S 0.32217 54 8 H 1S 0.52783 55 2S 0.32032 56 9 C 1S 1.99184 57 2S 0.67686 58 2PX 0.71313 59 2PY 0.70946 60 2PZ 0.71241 61 3S 0.63782 62 3PX 0.35103 63 3PY 0.31371 64 3PZ 0.35280 65 4XX -0.00112 66 4YY 0.00280 67 4ZZ 0.00412 68 4XY 0.00871 69 4XZ 0.01234 70 4YZ 0.00170 71 10 H 1S 0.52375 72 2S 0.32217 73 11 H 1S 0.52783 74 2S 0.32032 75 12 H 1S 0.52375 76 2S 0.32217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800143 0.362382 0.721625 -0.034707 0.379350 -0.031009 2 H 0.362382 0.620041 -0.034707 -0.011929 -0.063338 -0.001022 3 C 0.721625 -0.034707 4.800143 0.362382 -0.037297 -0.000160 4 H -0.034707 -0.011929 0.362382 0.620041 0.006745 -0.000170 5 C 0.379350 -0.063338 -0.037297 0.006745 5.110052 0.368777 6 H -0.031009 -0.001022 -0.000160 -0.000170 0.368777 0.574312 7 H -0.031007 -0.001025 -0.000157 -0.000170 0.368777 -0.036053 8 H -0.031942 0.004866 -0.006467 -0.000018 0.370000 -0.029027 9 C -0.037297 0.006745 0.379350 -0.063338 -0.019778 0.000437 10 H -0.000157 -0.000170 -0.031007 -0.001025 0.000437 0.000044 11 H -0.006467 -0.000018 -0.031942 0.004866 0.003447 -0.000191 12 H -0.000160 -0.000170 -0.031009 -0.001022 0.000437 -0.000023 7 8 9 10 11 12 1 C -0.031007 -0.031942 -0.037297 -0.000157 -0.006467 -0.000160 2 H -0.001025 0.004866 0.006745 -0.000170 -0.000018 -0.000170 3 C -0.000157 -0.006467 0.379350 -0.031007 -0.031942 -0.031009 4 H -0.000170 -0.000018 -0.063338 -0.001025 0.004866 -0.001022 5 C 0.368777 0.370000 -0.019778 0.000437 0.003447 0.000437 6 H -0.036053 -0.029027 0.000437 0.000044 -0.000191 -0.000023 7 H 0.574314 -0.029026 0.000437 -0.000023 -0.000191 0.000044 8 H -0.029026 0.560244 0.003447 -0.000191 0.006451 -0.000191 9 C 0.000437 0.003447 5.110052 0.368777 0.370000 0.368777 10 H -0.000023 -0.000191 0.368777 0.574314 -0.029026 -0.036053 11 H -0.000191 0.006451 0.370000 -0.029026 0.560244 -0.029027 12 H 0.000044 -0.000191 0.368777 -0.036053 -0.029027 0.574312 Mulliken atomic charges: 1 1 C -0.090754 2 H 0.118345 3 C -0.090754 4 H 0.118345 5 C -0.487610 6 H 0.154084 7 H 0.154081 8 H 0.151854 9 C -0.487610 10 H 0.154081 11 H 0.151854 12 H 0.154084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027591 2 H 0.000000 3 C 0.027591 4 H 0.000000 5 C -0.027591 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.027591 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.028287 2 H -0.023752 3 C 0.028287 4 H -0.023752 5 C 0.064549 6 H -0.028315 7 H -0.028312 8 H -0.012456 9 C 0.064549 10 H -0.028312 11 H -0.012456 12 H -0.028315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004535 2 H 0.000000 3 C 0.004535 4 H 0.000000 5 C -0.004535 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004535 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1787 Z= 0.0000 Tot= 0.1787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8142 YY= -25.7574 ZZ= -27.5731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2340 YY= 0.2908 ZZ= -1.5249 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1191 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.1439 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1326 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.8951 YYYY= -114.9197 ZZZZ= -41.8116 XXXY= 0.0000 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0011 ZZZY= 0.0000 XXYY= -75.1405 XXZZ= -57.0454 YYZZ= -28.8173 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.171808662204D+02 E-N=-5.973065344364D+02 KE= 1.555951129456D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17844 15.87385 2 (A)--O -10.17761 15.88696 3 (A)--O -10.17698 15.88213 4 (A)--O -10.17697 15.88394 5 (A)--O -0.78842 1.45204 6 (A)--O -0.71735 1.37791 7 (A)--O -0.64952 1.41240 8 (A)--O -0.52080 1.30251 9 (A)--O -0.47165 0.94842 10 (A)--O -0.41154 0.92596 11 (A)--O -0.40732 1.20986 12 (A)--O -0.39672 0.96691 13 (A)--O -0.38059 1.09751 14 (A)--O -0.35769 1.20892 15 (A)--O -0.32709 1.24469 16 (A)--O -0.23459 1.12355 17 (A)--V 0.03682 1.32596 18 (A)--V 0.10290 0.97929 19 (A)--V 0.12003 0.89440 20 (A)--V 0.14313 0.96884 21 (A)--V 0.16857 0.85824 22 (A)--V 0.17604 0.95119 23 (A)--V 0.18996 0.97110 24 (A)--V 0.19041 1.26187 25 (A)--V 0.22361 1.07458 26 (A)--V 0.22593 1.52927 27 (A)--V 0.31683 1.40809 28 (A)--V 0.46213 1.55952 29 (A)--V 0.49408 1.74337 30 (A)--V 0.51367 1.59189 31 (A)--V 0.52172 1.76579 32 (A)--V 0.59979 2.57520 33 (A)--V 0.62129 1.88043 34 (A)--V 0.62869 1.96187 35 (A)--V 0.65365 1.78873 36 (A)--V 0.68098 1.97752 37 (A)--V 0.68872 2.22586 38 (A)--V 0.74721 2.05544 39 (A)--V 0.78611 2.24143 40 (A)--V 0.80655 2.80007 41 (A)--V 0.86341 2.47866 42 (A)--V 0.89542 2.73296 43 (A)--V 0.89629 2.56019 44 (A)--V 0.90144 2.47077 45 (A)--V 0.92484 2.53808 46 (A)--V 0.93116 2.37565 47 (A)--V 0.96064 2.71805 48 (A)--V 1.00106 2.73288 49 (A)--V 1.13940 2.29911 50 (A)--V 1.23488 2.32799 51 (A)--V 1.26687 2.16666 52 (A)--V 1.36854 2.53443 53 (A)--V 1.49236 2.45989 54 (A)--V 1.53871 2.67526 55 (A)--V 1.56705 2.72421 56 (A)--V 1.75234 3.03894 57 (A)--V 1.79418 2.98599 58 (A)--V 1.86173 3.15878 59 (A)--V 1.95902 3.20267 60 (A)--V 2.01055 3.21143 61 (A)--V 2.04905 3.22628 62 (A)--V 2.06176 3.53110 63 (A)--V 2.10135 3.44101 64 (A)--V 2.27543 3.71158 65 (A)--V 2.28688 3.62950 66 (A)--V 2.32411 3.64828 67 (A)--V 2.41220 3.80078 68 (A)--V 2.49838 4.17573 69 (A)--V 2.50977 3.76975 70 (A)--V 2.52108 3.88329 71 (A)--V 2.81399 4.74103 72 (A)--V 2.99425 4.84708 73 (A)--V 4.09586 10.15631 74 (A)--V 4.21178 10.22682 75 (A)--V 4.30047 10.19482 76 (A)--V 4.49040 10.11393 Total kinetic energy from orbitals= 1.555951129456D+02 Exact polarizability: 59.629 0.000 40.114 0.000 0.000 29.027 Approx polarizability: 83.301 0.000 52.309 -0.001 0.000 39.332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070923 -0.000000543 -0.000018217 2 1 -0.000006143 -0.000000457 0.000003874 3 6 -0.000050734 0.000000615 0.000052704 4 1 0.000006396 0.000000400 -0.000003435 5 6 -0.000036977 0.000001723 -0.000000251 6 1 0.000007051 0.000002327 -0.000000828 7 1 0.000007099 -0.000002901 -0.000001415 8 1 0.000001523 -0.000000748 -0.000008527 9 6 0.000018015 -0.000001712 -0.000032243 10 1 -0.000004746 0.000002927 0.000005498 11 1 -0.000008189 0.000000707 -0.000002900 12 1 -0.000004218 -0.000002339 0.000005741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070923 RMS 0.000019680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000071( 1) -0.000001( 13) -0.000018( 25) 2 H -0.000006( 2) 0.000000( 14) 0.000004( 26) 3 C -0.000051( 3) 0.000001( 15) 0.000053( 27) 4 H 0.000006( 4) 0.000000( 16) -0.000003( 28) 5 C -0.000037( 5) 0.000002( 17) 0.000000( 29) 6 H 0.000007( 6) 0.000002( 18) -0.000001( 30) 7 H 0.000007( 7) -0.000003( 19) -0.000001( 31) 8 H 0.000002( 8) -0.000001( 20) -0.000009( 32) 9 C 0.000018( 9) -0.000002( 21) -0.000032( 33) 10 H -0.000005( 10) 0.000003( 22) 0.000005( 34) 11 H -0.000008( 11) 0.000001( 23) -0.000003( 35) 12 H -0.000004( 12) -0.000002( 24) 0.000006( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000070923 RMS 0.000019680 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 117.1808662204 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. Keep R1 integrals in memory in canonical form, NReq= 5071282. SCF Done: E(RB+HF-LYP) = -157.224875312 A.U. after 8 cycles Convg = 0.8196D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 42.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18077 -10.17853 -10.17750 -10.17326 -0.78849 Alpha occ. eigenvalues -- -0.71738 -0.64947 -0.52081 -0.47171 -0.41253 Alpha occ. eigenvalues -- -0.40736 -0.39577 -0.38084 -0.35739 -0.32704 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03681 0.10236 0.11989 0.14327 0.16722 Alpha virt. eigenvalues -- 0.17608 0.19075 0.19132 0.22361 0.22594 Alpha virt. eigenvalues -- 0.31690 0.46207 0.49408 0.51364 0.52166 Alpha virt. eigenvalues -- 0.59969 0.62143 0.62855 0.65377 0.68089 Alpha virt. eigenvalues -- 0.68877 0.74722 0.78609 0.80668 0.86268 Alpha virt. eigenvalues -- 0.89462 0.89702 0.90215 0.92386 0.93190 Alpha virt. eigenvalues -- 0.96067 1.00134 1.13940 1.23474 1.26698 Alpha virt. eigenvalues -- 1.36851 1.49239 1.53866 1.56709 1.75222 Alpha virt. eigenvalues -- 1.79421 1.86177 1.95900 2.01045 2.04913 Alpha virt. eigenvalues -- 2.06175 2.10133 2.27541 2.28661 2.32436 Alpha virt. eigenvalues -- 2.41222 2.49832 2.50977 2.52114 2.81399 Alpha virt. eigenvalues -- 2.99425 4.09581 4.21175 4.30049 4.49042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793979 0.363330 0.721446 -0.033860 0.380704 -0.030402 2 H 0.363330 0.612667 -0.035532 -0.011930 -0.061446 -0.001100 3 C 0.721446 -0.035532 4.806782 0.361361 -0.037988 -0.000066 4 H -0.033860 -0.011930 0.361361 0.627541 0.006725 -0.000170 5 C 0.380704 -0.061446 -0.037988 0.006725 5.107444 0.369767 6 H -0.030402 -0.001100 -0.000066 -0.000170 0.369767 0.564076 7 H -0.030400 -0.001103 -0.000063 -0.000170 0.369767 -0.034425 8 H -0.032702 0.004850 -0.006741 -0.000020 0.369641 -0.028921 9 C -0.036598 0.006767 0.377895 -0.065281 -0.019782 0.000427 10 H -0.000253 -0.000170 -0.031625 -0.000943 0.000448 0.000044 11 H -0.006194 -0.000016 -0.031184 0.004884 0.003676 -0.000201 12 H -0.000255 -0.000170 -0.031627 -0.000941 0.000448 -0.000023 7 8 9 10 11 12 1 C -0.030400 -0.032702 -0.036598 -0.000253 -0.006194 -0.000255 2 H -0.001103 0.004850 0.006767 -0.000170 -0.000016 -0.000170 3 C -0.000063 -0.006741 0.377895 -0.031625 -0.031184 -0.031627 4 H -0.000170 -0.000020 -0.065281 -0.000943 0.004884 -0.000941 5 C 0.369767 0.369641 -0.019782 0.000448 0.003676 0.000448 6 H -0.034425 -0.028921 0.000427 0.000044 -0.000201 -0.000023 7 H 0.564075 -0.028921 0.000427 -0.000023 -0.000201 0.000044 8 H -0.028921 0.564193 0.003220 -0.000182 0.006463 -0.000182 9 C 0.000427 0.003220 5.113091 0.367664 0.370310 0.367665 10 H -0.000023 -0.000182 0.367664 0.584752 -0.029127 -0.037727 11 H -0.000201 0.006463 0.370310 -0.029127 0.556295 -0.029128 12 H 0.000044 -0.000182 0.367665 -0.037727 -0.029128 0.584747 Mulliken atomic charges: 1 1 C -0.088796 2 H 0.123854 3 C -0.092656 4 H 0.112804 5 C -0.489405 6 H 0.160994 7 H 0.160992 8 H 0.149302 9 C -0.485805 10 H 0.147144 11 H 0.154422 12 H 0.147149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035058 2 H 0.000000 3 C 0.020147 4 H 0.000000 5 C -0.018116 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.037090 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039923 2 H -0.019200 3 C 0.016656 4 H -0.028285 5 C 0.055983 6 H -0.020020 7 H -0.020015 8 H -0.014362 9 C 0.073093 10 H -0.036625 11 H -0.010522 12 H -0.036627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020723 2 H 0.000000 3 C -0.011628 4 H 0.000000 5 C 0.001586 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.010681 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2864 Y= -0.1787 Z= 0.0000 Tot= 0.3376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8155 YY= -25.7576 ZZ= -27.5737 XY= 0.0028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2334 YY= 0.2913 ZZ= -1.5247 XY= 0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7894 YYY= 1.1188 ZZZ= 0.0000 XYY= -0.3345 XXY= 1.1439 XXZ= -0.0001 XZZ= -0.3341 YZZ= -1.1324 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.9123 YYYY= -114.9221 ZZZZ= -41.8136 XXXY= 0.6236 XXXZ= 0.0015 YYYX= -0.1860 YYYZ= 0.0000 ZZZX= -0.0011 ZZZY= -0.0001 XXYY= -75.1430 XXZZ= -57.0494 YYZZ= -28.8178 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0876 N-N= 1.171808662204D+02 E-N=-5.973064003479D+02 KE= 1.555950928098D+02 Exact polarizability: 59.632 0.026 40.117 0.000 0.000 29.027 Approx polarizability: 83.306 0.042 52.314 -0.001 0.000 39.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196354 -0.000311241 0.000000749 2 1 0.000068458 -0.000101383 0.000000442 3 6 -0.000290229 0.000335806 -0.000000712 4 1 0.000095803 0.000107721 -0.000000385 5 6 -0.000040519 0.000008628 -0.000001852 6 1 0.000097833 0.000118409 -0.000238771 7 1 0.000098253 0.000117808 0.000239406 8 1 -0.000015433 -0.000099425 0.000000731 9 6 -0.000004009 -0.000032508 0.000001724 10 1 0.000110562 -0.000114260 0.000244533 11 1 -0.000035156 0.000084343 -0.000000747 12 1 0.000110790 -0.000113898 -0.000245120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335806 RMS 0.000141549 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 117.1808662204 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. Keep R1 integrals in memory in canonical form, NReq= 5071282. SCF Done: E(RB+HF-LYP) = -157.224875312 A.U. after 8 cycles Convg = 0.8196D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 42.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18077 -10.17853 -10.17750 -10.17326 -0.78849 Alpha occ. eigenvalues -- -0.71738 -0.64947 -0.52081 -0.47171 -0.41253 Alpha occ. eigenvalues -- -0.40736 -0.39577 -0.38084 -0.35739 -0.32704 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03681 0.10236 0.11989 0.14327 0.16722 Alpha virt. eigenvalues -- 0.17608 0.19075 0.19132 0.22361 0.22594 Alpha virt. eigenvalues -- 0.31690 0.46207 0.49408 0.51364 0.52166 Alpha virt. eigenvalues -- 0.59969 0.62143 0.62855 0.65377 0.68089 Alpha virt. eigenvalues -- 0.68877 0.74722 0.78609 0.80668 0.86268 Alpha virt. eigenvalues -- 0.89462 0.89702 0.90215 0.92386 0.93190 Alpha virt. eigenvalues -- 0.96067 1.00134 1.13940 1.23474 1.26698 Alpha virt. eigenvalues -- 1.36851 1.49239 1.53866 1.56709 1.75222 Alpha virt. eigenvalues -- 1.79421 1.86177 1.95900 2.01045 2.04913 Alpha virt. eigenvalues -- 2.06175 2.10133 2.27541 2.28661 2.32436 Alpha virt. eigenvalues -- 2.41222 2.49832 2.50977 2.52114 2.81399 Alpha virt. eigenvalues -- 2.99425 4.09581 4.21175 4.30049 4.49042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806782 0.361361 0.721446 -0.035532 0.377895 -0.031627 2 H 0.361361 0.627541 -0.033860 -0.011930 -0.065281 -0.000941 3 C 0.721446 -0.033860 4.793979 0.363330 -0.036598 -0.000255 4 H -0.035532 -0.011930 0.363330 0.612667 0.006767 -0.000170 5 C 0.377895 -0.065281 -0.036598 0.006767 5.113091 0.367665 6 H -0.031627 -0.000941 -0.000255 -0.000170 0.367665 0.584747 7 H -0.031625 -0.000944 -0.000253 -0.000170 0.367664 -0.037727 8 H -0.031184 0.004884 -0.006194 -0.000016 0.370310 -0.029128 9 C -0.037988 0.006725 0.380704 -0.061446 -0.019782 0.000448 10 H -0.000064 -0.000170 -0.030400 -0.001103 0.000427 0.000044 11 H -0.006741 -0.000020 -0.032702 0.004850 0.003220 -0.000182 12 H -0.000066 -0.000170 -0.030402 -0.001100 0.000427 -0.000023 7 8 9 10 11 12 1 C -0.031625 -0.031184 -0.037988 -0.000064 -0.006741 -0.000066 2 H -0.000944 0.004884 0.006725 -0.000170 -0.000020 -0.000170 3 C -0.000253 -0.006194 0.380704 -0.030400 -0.032702 -0.030402 4 H -0.000170 -0.000016 -0.061446 -0.001103 0.004850 -0.001100 5 C 0.367664 0.370310 -0.019782 0.000427 0.003220 0.000427 6 H -0.037727 -0.029128 0.000448 0.000044 -0.000182 -0.000023 7 H 0.584752 -0.029127 0.000448 -0.000023 -0.000182 0.000044 8 H -0.029127 0.556295 0.003676 -0.000201 0.006463 -0.000201 9 C 0.000448 0.003676 5.107444 0.369767 0.369641 0.369767 10 H -0.000023 -0.000201 0.369767 0.564075 -0.028921 -0.034425 11 H -0.000182 0.006463 0.369641 -0.028921 0.564193 -0.028921 12 H 0.000044 -0.000201 0.369767 -0.034425 -0.028921 0.564076 Mulliken atomic charges: 1 1 C -0.092656 2 H 0.112804 3 C -0.088796 4 H 0.123854 5 C -0.485805 6 H 0.147149 7 H 0.147144 8 H 0.154422 9 C -0.489405 10 H 0.160993 11 H 0.149302 12 H 0.160994 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020147 2 H 0.000000 3 C 0.035058 4 H 0.000000 5 C -0.037090 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.018116 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.016656 2 H -0.028285 3 C 0.039923 4 H -0.019200 5 C 0.073093 6 H -0.036627 7 H -0.036625 8 H -0.010522 9 C 0.055983 10 H -0.020015 11 H -0.014362 12 H -0.020020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011628 2 H 0.000000 3 C 0.020723 4 H 0.000000 5 C -0.010681 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.001586 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2864 Y= -0.1787 Z= 0.0000 Tot= 0.3376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8155 YY= -25.7576 ZZ= -27.5737 XY= -0.0028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2334 YY= 0.2913 ZZ= -1.5247 XY= -0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7894 YYY= 1.1188 ZZZ= 0.0000 XYY= 0.3345 XXY= 1.1439 XXZ= 0.0000 XZZ= 0.3341 YZZ= -1.1324 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.9123 YYYY= -114.9221 ZZZZ= -41.8136 XXXY= -0.6236 XXXZ= 0.0015 YYYX= 0.1860 YYYZ= 0.0001 ZZZX= -0.0011 ZZZY= 0.0000 XXYY= -75.1430 XXZZ= -57.0494 YYZZ= -28.8178 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= -0.0876 N-N= 1.171808662204D+02 E-N=-5.973064003527D+02 KE= 1.555950928103D+02 Exact polarizability: 59.632 -0.026 40.117 0.000 0.000 29.027 Approx polarizability: 83.306 -0.042 52.314 -0.001 0.000 39.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290263 0.000335882 0.000000640 2 1 -0.000095800 0.000107708 0.000000441 3 6 0.000196387 -0.000311318 -0.000000813 4 1 -0.000068454 -0.000101370 -0.000000385 5 6 0.000004022 -0.000032591 -0.000001733 6 1 -0.000110815 -0.000113894 0.000245128 7 1 -0.000110590 -0.000114257 -0.000244557 8 1 0.000035158 0.000084379 0.000000787 9 6 0.000040533 0.000008710 0.000001829 10 1 -0.000098274 0.000117813 -0.000239428 11 1 0.000015435 -0.000099460 -0.000000692 12 1 -0.000097865 0.000118398 0.000238782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335882 RMS 0.000141568 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 117.1808662204 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. Keep R1 integrals in memory in canonical form, NReq= 5071282. SCF Done: E(RB+HF-LYP) = -157.224973327 A.U. after 8 cycles Convg = 0.4181D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 42.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17986 -10.17902 -10.17568 -10.17568 -0.78894 Alpha occ. eigenvalues -- -0.71665 -0.64936 -0.52145 -0.47228 -0.41066 Alpha occ. eigenvalues -- -0.40687 -0.39554 -0.37924 -0.35765 -0.32776 Alpha occ. eigenvalues -- -0.23561 Alpha virt. eigenvalues -- 0.03570 0.10406 0.11911 0.14439 0.16980 Alpha virt. eigenvalues -- 0.17625 0.18652 0.19093 0.22640 0.22647 Alpha virt. eigenvalues -- 0.31735 0.46170 0.49437 0.51363 0.52215 Alpha virt. eigenvalues -- 0.60029 0.61962 0.62802 0.65474 0.68182 Alpha virt. eigenvalues -- 0.68770 0.74720 0.78625 0.80600 0.86464 Alpha virt. eigenvalues -- 0.89278 0.89750 0.89987 0.92566 0.93167 Alpha virt. eigenvalues -- 0.96223 1.00393 1.13703 1.23478 1.26748 Alpha virt. eigenvalues -- 1.36826 1.49285 1.53760 1.56734 1.75216 Alpha virt. eigenvalues -- 1.79449 1.86141 1.95827 2.01077 2.04880 Alpha virt. eigenvalues -- 2.06219 2.10114 2.27646 2.28791 2.32467 Alpha virt. eigenvalues -- 2.41252 2.49873 2.50887 2.52021 2.81299 Alpha virt. eigenvalues -- 2.99346 4.09535 4.21212 4.30083 4.48996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803193 0.360373 0.721360 -0.036318 0.379265 -0.031236 2 H 0.360373 0.633057 -0.036318 -0.012234 -0.063576 -0.001041 3 C 0.721360 -0.036318 4.803192 0.360373 -0.036639 -0.000146 4 H -0.036318 -0.012234 0.360373 0.633057 0.006782 -0.000173 5 C 0.379265 -0.063576 -0.036639 0.006782 5.107141 0.368837 6 H -0.031236 -0.001041 -0.000146 -0.000173 0.368837 0.573334 7 H -0.031234 -0.001044 -0.000143 -0.000173 0.368836 -0.035920 8 H -0.031905 0.004880 -0.006515 -0.000015 0.371952 -0.028312 9 C -0.036639 0.006782 0.379265 -0.063576 -0.019400 0.000437 10 H -0.000143 -0.000173 -0.031234 -0.001044 0.000437 0.000042 11 H -0.006515 -0.000015 -0.031905 0.004880 0.003494 -0.000190 12 H -0.000146 -0.000173 -0.031236 -0.001041 0.000437 -0.000022 7 8 9 10 11 12 1 C -0.031234 -0.031905 -0.036639 -0.000143 -0.006515 -0.000146 2 H -0.001044 0.004880 0.006782 -0.000173 -0.000015 -0.000173 3 C -0.000143 -0.006515 0.379265 -0.031234 -0.031905 -0.031236 4 H -0.000173 -0.000015 -0.063576 -0.001044 0.004880 -0.001041 5 C 0.368836 0.371952 -0.019400 0.000437 0.003494 0.000437 6 H -0.035920 -0.028312 0.000437 0.000042 -0.000190 -0.000022 7 H 0.573339 -0.028311 0.000437 -0.000022 -0.000190 0.000042 8 H -0.028311 0.549275 0.003494 -0.000190 0.006473 -0.000190 9 C 0.000437 0.003494 5.107141 0.368836 0.371952 0.368837 10 H -0.000022 -0.000190 0.368836 0.573339 -0.028311 -0.035920 11 H -0.000190 0.006473 0.371952 -0.028311 0.549275 -0.028312 12 H 0.000042 -0.000190 0.368837 -0.035920 -0.028312 0.573334 Mulliken atomic charges: 1 1 C -0.090054 2 H 0.109482 3 C -0.090054 4 H 0.109482 5 C -0.487566 6 H 0.154390 7 H 0.154384 8 H 0.159364 9 C -0.487566 10 H 0.154384 11 H 0.159364 12 H 0.154389 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019428 2 H 0.000000 3 C 0.019428 4 H 0.000000 5 C -0.019428 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.019428 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.031119 2 H -0.031180 3 C 0.031119 4 H -0.031180 5 C 0.060210 6 H -0.026851 7 H -0.026850 8 H -0.006448 9 C 0.060210 10 H -0.026850 11 H -0.006448 12 H -0.026851 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000061 2 H 0.000000 3 C -0.000061 4 H 0.000000 5 C 0.000061 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000061 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3714 Z= 0.0000 Tot= 0.3714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7878 YY= -25.7797 ZZ= -27.5690 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2577 YY= 0.2658 ZZ= -1.5235 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3360 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.7188 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.2182 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.5344 YYYY= -115.1842 ZZZZ= -41.7975 XXXY= 0.0000 XXXZ= 0.0014 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0011 ZZZY= 0.0000 XXYY= -75.1107 XXZZ= -56.9754 YYZZ= -28.8225 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.171808662204D+02 E-N=-5.973093334913D+02 KE= 1.555953952298D+02 Exact polarizability: 59.656 0.000 40.160 0.000 0.000 29.015 Approx polarizability: 83.335 0.000 52.347 0.000 0.000 39.325 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009368 -0.000276411 0.000000691 2 1 -0.000128394 0.000281125 0.000000439 3 6 -0.000009309 -0.000276497 -0.000000759 4 1 0.000128389 0.000281132 -0.000000382 5 6 0.000050116 -0.000054544 -0.000001804 6 1 0.000054528 -0.000072048 -0.000013446 7 1 0.000054805 -0.000072533 0.000013994 8 1 -0.000178083 0.000194423 0.000000812 9 6 -0.000050115 -0.000054443 0.000001788 10 1 -0.000054833 -0.000072533 -0.000014022 11 1 0.000178087 0.000194386 -0.000000769 12 1 -0.000054558 -0.000072056 0.000013458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281132 RMS 0.000121068 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 117.1808662204 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. Keep R1 integrals in memory in canonical form, NReq= 5071282. SCF Done: E(RB+HF-LYP) = -157.224707616 A.U. after 8 cycles Convg = 0.3784D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 42.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17834 -10.17834 -10.17701 -10.17617 -0.78794 Alpha occ. eigenvalues -- -0.71808 -0.64970 -0.52018 -0.47109 -0.41244 Alpha occ. eigenvalues -- -0.40776 -0.39791 -0.38198 -0.35769 -0.32640 Alpha occ. eigenvalues -- -0.23356 Alpha virt. eigenvalues -- 0.03792 0.10095 0.12136 0.14181 0.16734 Alpha virt. eigenvalues -- 0.17619 0.18899 0.19420 0.22076 0.22543 Alpha virt. eigenvalues -- 0.31637 0.46259 0.49371 0.51374 0.52123 Alpha virt. eigenvalues -- 0.59927 0.62299 0.62939 0.65245 0.68014 Alpha virt. eigenvalues -- 0.68983 0.74722 0.78595 0.80710 0.86216 Alpha virt. eigenvalues -- 0.89508 0.89786 0.90270 0.92420 0.93091 Alpha virt. eigenvalues -- 0.95913 0.99820 1.14176 1.23498 1.26626 Alpha virt. eigenvalues -- 1.36880 1.49187 1.53981 1.56674 1.75249 Alpha virt. eigenvalues -- 1.79386 1.86202 1.95976 2.01032 2.04928 Alpha virt. eigenvalues -- 2.06130 2.10155 2.27439 2.28583 2.32355 Alpha virt. eigenvalues -- 2.41188 2.49803 2.51066 2.52194 2.81498 Alpha virt. eigenvalues -- 2.99504 4.09634 4.21140 4.30010 4.49085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797346 0.364209 0.721941 -0.033140 0.379273 -0.030778 2 H 0.364209 0.607338 -0.033140 -0.011635 -0.063097 -0.001004 3 C 0.721941 -0.033140 4.797345 0.364209 -0.037967 -0.000174 4 H -0.033140 -0.011635 0.364209 0.607338 0.006709 -0.000167 5 C 0.379273 -0.063097 -0.037967 0.006709 5.113319 0.368710 6 H -0.030778 -0.001004 -0.000174 -0.000167 0.368710 0.575292 7 H -0.030776 -0.001006 -0.000171 -0.000168 0.368710 -0.036193 8 H -0.031965 0.004853 -0.006420 -0.000021 0.367868 -0.029748 9 C -0.037967 0.006709 0.379273 -0.063097 -0.020166 0.000438 10 H -0.000171 -0.000168 -0.030776 -0.001006 0.000437 0.000045 11 H -0.006420 -0.000021 -0.031965 0.004853 0.003405 -0.000193 12 H -0.000174 -0.000167 -0.030778 -0.001004 0.000438 -0.000024 7 8 9 10 11 12 1 C -0.030776 -0.031965 -0.037967 -0.000171 -0.006420 -0.000174 2 H -0.001006 0.004853 0.006709 -0.000168 -0.000021 -0.000167 3 C -0.000171 -0.006420 0.379273 -0.030776 -0.031965 -0.030778 4 H -0.000168 -0.000021 -0.063097 -0.001006 0.004853 -0.001004 5 C 0.368710 0.367868 -0.020166 0.000437 0.003405 0.000438 6 H -0.036193 -0.029748 0.000438 0.000045 -0.000193 -0.000024 7 H 0.575291 -0.029747 0.000437 -0.000024 -0.000193 0.000045 8 H -0.029747 0.571445 0.003405 -0.000193 0.006421 -0.000193 9 C 0.000437 0.003405 5.113319 0.368710 0.367868 0.368710 10 H -0.000024 -0.000193 0.368710 0.575291 -0.029747 -0.036193 11 H -0.000193 0.006421 0.367868 -0.029747 0.571445 -0.029748 12 H 0.000045 -0.000193 0.368710 -0.036193 -0.029748 0.575292 Mulliken atomic charges: 1 1 C -0.091377 2 H 0.127129 3 C -0.091377 4 H 0.127129 5 C -0.487639 6 H 0.153796 7 H 0.153794 8 H 0.144297 9 C -0.487639 10 H 0.153794 11 H 0.144297 12 H 0.153796 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035752 2 H 0.000000 3 C 0.035752 4 H 0.000000 5 C -0.035752 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.035752 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.025522 2 H -0.016369 3 C 0.025523 4 H -0.016369 5 C 0.068796 6 H -0.029729 7 H -0.029724 8 H -0.018497 9 C 0.068796 10 H -0.029724 11 H -0.018497 12 H -0.029729 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009153 2 H 0.000000 3 C 0.009154 4 H 0.000000 5 C -0.009154 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.009154 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0139 Z= 0.0000 Tot= 0.0139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8404 YY= -25.7380 ZZ= -27.5774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2115 YY= 0.3139 ZZ= -1.5255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9006 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5674 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.0470 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.2536 YYYY= -114.6775 ZZZZ= -41.8257 XXXY= 0.0000 XXXZ= 0.0016 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0010 ZZZY= 0.0000 XXYY= -75.1767 XXZZ= -57.1149 YYZZ= -28.8136 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.171808662204D+02 E-N=-5.973034729945D+02 KE= 1.555948155358D+02 Exact polarizability: 59.604 0.000 40.075 0.000 0.000 29.036 Approx polarizability: 83.276 0.000 52.283 -0.001 0.000 39.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137017 0.000303357 0.000000697 2 1 0.000105005 -0.000253837 0.000000444 3 6 -0.000136958 0.000303272 -0.000000765 4 1 -0.000105011 -0.000253831 -0.000000387 5 6 -0.000122133 0.000028534 -0.000001780 6 1 -0.000041369 0.000076192 0.000011072 7 1 -0.000040993 0.000075715 -0.000010413 8 1 0.000194196 -0.000229949 0.000000703 9 6 0.000122133 0.000028635 0.000001764 10 1 0.000040968 0.000075715 0.000010388 11 1 -0.000194192 -0.000229986 -0.000000668 12 1 0.000041336 0.000076184 -0.000011057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303357 RMS 0.000130749 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 117.1808662210 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. Keep R1 integrals in memory in canonical form, NReq= 5071282. SCF Done: E(RB+HF-LYP) = -157.224820672 A.U. after 7 cycles Convg = 0.5047D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 42.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17844 -10.17762 -10.17699 -10.17698 -0.78842 Alpha occ. eigenvalues -- -0.71735 -0.64953 -0.52080 -0.47165 -0.41155 Alpha occ. eigenvalues -- -0.40732 -0.39674 -0.38058 -0.35769 -0.32710 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03681 0.10285 0.12002 0.14299 0.16824 Alpha virt. eigenvalues -- 0.17641 0.18987 0.19064 0.22360 0.22592 Alpha virt. eigenvalues -- 0.31683 0.46213 0.49407 0.51366 0.52173 Alpha virt. eigenvalues -- 0.59978 0.62112 0.62885 0.65362 0.68101 Alpha virt. eigenvalues -- 0.68872 0.74721 0.78611 0.80655 0.86338 Alpha virt. eigenvalues -- 0.89509 0.89654 0.90145 0.92491 0.93115 Alpha virt. eigenvalues -- 0.96066 1.00106 1.13940 1.23488 1.26687 Alpha virt. eigenvalues -- 1.36853 1.49236 1.53871 1.56704 1.75233 Alpha virt. eigenvalues -- 1.79417 1.86172 1.95901 2.01055 2.04905 Alpha virt. eigenvalues -- 2.06175 2.10134 2.27542 2.28687 2.32411 Alpha virt. eigenvalues -- 2.41220 2.49838 2.50977 2.52108 2.81398 Alpha virt. eigenvalues -- 2.99425 4.09586 4.21177 4.30046 4.49040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800173 0.362382 0.721609 -0.034709 0.379346 -0.031535 2 H 0.362382 0.620035 -0.034709 -0.011929 -0.063336 -0.001023 3 C 0.721609 -0.034709 4.800172 0.362382 -0.037298 -0.000127 4 H -0.034709 -0.011929 0.362382 0.620035 0.006745 -0.000172 5 C 0.379346 -0.063336 -0.037298 0.006745 5.110165 0.366710 6 H -0.031535 -0.001023 -0.000127 -0.000172 0.366710 0.585363 7 H -0.030486 -0.001025 -0.000189 -0.000168 0.370699 -0.036049 8 H -0.031942 0.004866 -0.006467 -0.000018 0.370008 -0.029774 9 C -0.037299 0.006745 0.379347 -0.063336 -0.019778 0.000449 10 H -0.000124 -0.000172 -0.031533 -0.001026 0.000448 0.000044 11 H -0.006467 -0.000018 -0.031942 0.004866 0.003448 -0.000196 12 H -0.000191 -0.000168 -0.030487 -0.001022 0.000426 -0.000023 7 8 9 10 11 12 1 C -0.030486 -0.031942 -0.037299 -0.000124 -0.006467 -0.000191 2 H -0.001025 0.004866 0.006745 -0.000172 -0.000018 -0.000168 3 C -0.000189 -0.006467 0.379347 -0.031533 -0.031942 -0.030487 4 H -0.000168 -0.000018 -0.063336 -0.001026 0.004866 -0.001022 5 C 0.370699 0.370008 -0.019778 0.000448 0.003448 0.000426 6 H -0.036049 -0.029774 0.000449 0.000044 -0.000196 -0.000023 7 H 0.563450 -0.028286 0.000426 -0.000023 -0.000187 0.000043 8 H -0.028286 0.560234 0.003447 -0.000196 0.006451 -0.000187 9 C 0.000426 0.003447 5.110164 0.366710 0.370007 0.370700 10 H -0.000023 -0.000196 0.366710 0.585363 -0.029774 -0.036049 11 H -0.000187 0.006451 0.370007 -0.029774 0.560240 -0.028287 12 H 0.000043 -0.000187 0.370700 -0.036049 -0.028287 0.563446 Mulliken atomic charges: 1 1 C -0.090757 2 H 0.118351 3 C -0.090758 4 H 0.118351 5 C -0.487584 6 H 0.146333 7 H 0.161794 8 H 0.151864 9 C -0.487583 10 H 0.146331 11 H 0.151859 12 H 0.161799 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027594 2 H 0.000000 3 C 0.027593 4 H 0.000000 5 C -0.027594 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.027594 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.028280 2 H -0.023735 3 C 0.028280 4 H -0.023735 5 C 0.064541 6 H -0.034797 7 H -0.021841 8 H -0.012448 9 C 0.064541 10 H -0.034793 11 H -0.012450 12 H -0.021843 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004545 2 H 0.000000 3 C 0.004545 4 H 0.000000 5 C -0.004545 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004545 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1786 Z= -0.1394 Tot= 0.2266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8152 YY= -25.7573 ZZ= -27.5737 XY= 0.0000 XZ= 0.0000 YZ= 0.0335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2336 YY= 0.2914 ZZ= -1.5250 XY= 0.0000 XZ= 0.0000 YZ= 0.0335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.1193 ZZZ= -0.2682 XYY= 0.0000 XXY= 1.1445 XXZ= -0.5771 XZZ= 0.0000 YZZ= -1.1323 YYZ= -0.1060 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.9075 YYYY= -114.9190 ZZZZ= -41.8140 XXXY= -0.0001 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0383 ZZZX= -0.0011 ZZZY= 0.0920 XXYY= -75.1412 XXZZ= -57.0493 YYZZ= -28.8177 XXYZ= 0.2579 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.171808662210D+02 E-N=-5.973064195269D+02 KE= 1.555950953324D+02 Exact polarizability: 59.628 0.000 40.114 0.000 -0.010 29.026 Approx polarizability: 83.302 0.000 52.309 -0.001 0.001 39.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069087 0.000020731 0.000373490 2 1 -0.000007418 0.000000611 -0.000214547 3 6 -0.000069065 0.000020638 0.000372032 4 1 0.000007435 0.000000611 -0.000215373 5 6 -0.000024655 -0.000019701 -0.000303615 6 1 -0.000182541 0.000036593 0.000136990 7 1 0.000189236 -0.000031194 0.000123982 8 1 0.000004970 -0.000007032 -0.000115594 9 6 0.000024693 -0.000019629 -0.000300039 10 1 0.000182224 0.000036179 0.000136252 11 1 -0.000005060 -0.000007158 -0.000117070 12 1 -0.000188906 -0.000030650 0.000123492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373490 RMS 0.000149330 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.1808662204 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 117.1808662198 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. Keep R1 integrals in memory in canonical form, NReq= 5071282. SCF Done: E(RB+HF-LYP) = -157.224820673 A.U. after 7 cycles Convg = 0.8230D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 42.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17844 -10.17762 -10.17699 -10.17698 -0.78842 Alpha occ. eigenvalues -- -0.71735 -0.64953 -0.52080 -0.47165 -0.41155 Alpha occ. eigenvalues -- -0.40732 -0.39674 -0.38058 -0.35769 -0.32710 Alpha occ. eigenvalues -- -0.23459 Alpha virt. eigenvalues -- 0.03681 0.10285 0.12002 0.14299 0.16824 Alpha virt. eigenvalues -- 0.17641 0.18987 0.19064 0.22360 0.22592 Alpha virt. eigenvalues -- 0.31683 0.46213 0.49407 0.51366 0.52173 Alpha virt. eigenvalues -- 0.59978 0.62112 0.62885 0.65362 0.68101 Alpha virt. eigenvalues -- 0.68872 0.74721 0.78611 0.80655 0.86338 Alpha virt. eigenvalues -- 0.89509 0.89654 0.90145 0.92491 0.93115 Alpha virt. eigenvalues -- 0.96066 1.00106 1.13940 1.23488 1.26687 Alpha virt. eigenvalues -- 1.36853 1.49236 1.53871 1.56704 1.75233 Alpha virt. eigenvalues -- 1.79417 1.86172 1.95901 2.01055 2.04905 Alpha virt. eigenvalues -- 2.06175 2.10134 2.27542 2.28687 2.32411 Alpha virt. eigenvalues -- 2.41220 2.49838 2.50977 2.52108 2.81398 Alpha virt. eigenvalues -- 2.99425 4.09586 4.21177 4.30046 4.49040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800171 0.362382 0.721609 -0.034709 0.379347 -0.030487 2 H 0.362382 0.620035 -0.034709 -0.011929 -0.063336 -0.001022 3 C 0.721609 -0.034709 4.800173 0.362382 -0.037299 -0.000191 4 H -0.034709 -0.011929 0.362382 0.620035 0.006745 -0.000168 5 C 0.379347 -0.063336 -0.037299 0.006745 5.110164 0.370700 6 H -0.030487 -0.001022 -0.000191 -0.000168 0.370700 0.563446 7 H -0.031533 -0.001026 -0.000124 -0.000172 0.366710 -0.036049 8 H -0.031942 0.004866 -0.006467 -0.000018 0.370007 -0.028287 9 C -0.037298 0.006745 0.379346 -0.063336 -0.019778 0.000426 10 H -0.000189 -0.000168 -0.030486 -0.001025 0.000426 0.000043 11 H -0.006467 -0.000018 -0.031942 0.004866 0.003447 -0.000187 12 H -0.000127 -0.000172 -0.031535 -0.001023 0.000449 -0.000023 7 8 9 10 11 12 1 C -0.031533 -0.031942 -0.037298 -0.000189 -0.006467 -0.000127 2 H -0.001026 0.004866 0.006745 -0.000168 -0.000018 -0.000172 3 C -0.000124 -0.006467 0.379346 -0.030486 -0.031942 -0.031535 4 H -0.000172 -0.000018 -0.063336 -0.001025 0.004866 -0.001023 5 C 0.366710 0.370007 -0.019778 0.000426 0.003447 0.000449 6 H -0.036049 -0.028287 0.000426 0.000043 -0.000187 -0.000023 7 H 0.585363 -0.029774 0.000448 -0.000023 -0.000196 0.000044 8 H -0.029774 0.560240 0.003448 -0.000187 0.006451 -0.000196 9 C 0.000448 0.003448 5.110165 0.370699 0.370008 0.366710 10 H -0.000023 -0.000187 0.370699 0.563450 -0.028286 -0.036049 11 H -0.000196 0.006451 0.370008 -0.028286 0.560234 -0.029774 12 H 0.000044 -0.000196 0.366710 -0.036049 -0.029774 0.585363 Mulliken atomic charges: 1 1 C -0.090757 2 H 0.118351 3 C -0.090758 4 H 0.118351 5 C -0.487583 6 H 0.161799 7 H 0.146331 8 H 0.151859 9 C -0.487584 10 H 0.161794 11 H 0.151863 12 H 0.146333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027594 2 H 0.000000 3 C 0.027593 4 H 0.000000 5 C -0.027594 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.027594 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.028281 2 H -0.023735 3 C 0.028279 4 H -0.023735 5 C 0.064541 6 H -0.021843 7 H -0.034792 8 H -0.012450 9 C 0.064541 10 H -0.021841 11 H -0.012447 12 H -0.034797 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004546 2 H 0.000000 3 C 0.004544 4 H 0.000000 5 C -0.004545 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004545 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 356.1156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1786 Z= 0.1394 Tot= 0.2266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8152 YY= -25.7573 ZZ= -27.5737 XY= 0.0000 XZ= 0.0000 YZ= -0.0335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2336 YY= 0.2914 ZZ= -1.5250 XY= 0.0000 XZ= 0.0000 YZ= -0.0335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.1193 ZZZ= 0.2682 XYY= 0.0000 XXY= 1.1445 XXZ= 0.5771 XZZ= 0.0000 YZZ= -1.1323 YYZ= 0.1060 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.9075 YYYY= -114.9190 ZZZZ= -41.8140 XXXY= 0.0001 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= -0.0382 ZZZX= -0.0011 ZZZY= -0.0920 XXYY= -75.1412 XXZZ= -57.0493 YYZZ= -28.8177 XXYZ= -0.2580 YYXZ= -0.0001 ZZXY= 0.0001 N-N= 1.171808662198D+02 E-N=-5.973064197680D+02 KE= 1.555950954115D+02 Exact polarizability: 59.628 0.000 40.114 0.000 0.010 29.026 Approx polarizability: 83.302 0.000 52.309 -0.001 -0.001 39.333 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069047 0.000020695 -0.000372098 2 1 -0.000007411 0.000000580 0.000215430 3 6 -0.000069121 0.000020679 -0.000373559 4 1 0.000007442 0.000000638 0.000214605 5 6 -0.000024651 -0.000019667 0.000300018 6 1 0.000188881 -0.000030644 -0.000123494 7 1 -0.000182243 0.000036178 -0.000136260 8 1 0.000005063 -0.000007131 0.000117110 9 6 0.000024697 -0.000019661 0.000303593 10 1 -0.000189251 -0.000031188 -0.000123996 11 1 -0.000004972 -0.000007067 0.000115634 12 1 0.000182519 0.000036590 -0.000136983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373559 RMS 0.000149343 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= 1 Difference= 2.8648652811D-04 Isotropic polarizability= 42.92 Bohr**3. 1 2 3 1 0.596282D+02 2 0.000000D+00 0.401148D+02 3 -0.398637D-03 -0.643464D-05 0.290259D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.3373960091D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 5.8991766484D-04 Max difference in off-diagonal hyperpolarizabilities= 1.2618216202D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.125464D-04 K= 2 block: 1 2 1 0.137013D+02 2 -0.219686D-05 0.225027D+02 K= 3 block: 1 2 3 1 -0.472676D-03 2 0.982731D-02 -0.250095D-03 3 0.482850D-05 -0.550094D+01 0.868953D-03 Full mass-weighted force constant matrix: Low frequencies --- -18.6263 -15.3426 -0.0003 0.0009 0.0010 16.1354 Low frequencies --- 131.2074 149.3958 290.5113 Diagonal vibrational polarizability: 1.3586204 0.4001619 3.4478461 Diagonal vibrational hyperpolarizability: -0.0000018 -4.0509460 -0.0001581 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 -- 131.1979 149.3954 290.5113 Red. masses -- 1.0592 1.0353 2.6122 Frc consts -- 0.0107 0.0136 0.1299 IR Inten -- 0.8871 0.0000 0.0021 Raman Activ -- 0.3759 0.0164 0.9160 Depolar (P) -- 0.7500 0.7500 0.2936 Depolar (U) -- 0.8571 0.8571 0.4539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.10 0.00 2 1 0.00 0.00 0.05 0.00 0.00 -0.01 -0.10 0.05 0.00 3 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.10 0.00 4 1 0.00 0.00 0.05 0.00 0.00 0.01 0.10 0.05 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.24 -0.07 0.00 6 1 -0.30 0.18 -0.26 -0.26 0.24 -0.16 0.24 -0.23 0.00 7 1 0.30 -0.18 -0.26 0.25 -0.24 -0.16 0.24 -0.23 0.00 8 1 0.00 0.00 0.34 0.00 0.00 0.45 0.44 0.05 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.24 -0.07 0.00 10 1 0.30 0.18 -0.26 -0.25 -0.24 0.16 -0.24 -0.23 0.00 11 1 0.00 0.00 0.34 0.00 0.00 -0.45 -0.44 0.05 0.00 12 1 -0.30 -0.18 -0.26 0.26 0.24 0.16 -0.24 -0.23 0.00 4 5 6 A A A Frequencies -- 395.3429 570.7281 700.2912 Red. masses -- 2.3261 2.2206 1.1002 Frc consts -- 0.2142 0.4262 0.3179 IR Inten -- 0.0000 6.8727 32.1338 Raman Activ -- 5.8345 0.4728 12.7683 Depolar (P) -- 0.7500 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 0.00 0.00 0.24 0.13 -0.17 0.00 0.00 0.00 -0.06 2 1 0.00 0.00 0.40 -0.01 -0.23 0.00 0.00 0.00 0.62 3 6 0.00 0.00 -0.24 0.13 0.17 0.00 0.00 0.00 -0.06 4 1 0.00 0.00 -0.40 -0.01 0.23 0.00 0.00 0.00 0.62 5 6 0.00 0.00 -0.05 -0.08 -0.07 0.00 0.00 0.00 -0.01 6 1 -0.21 -0.20 -0.21 -0.09 0.20 -0.01 0.12 0.18 0.08 7 1 0.21 0.20 -0.21 -0.09 0.20 0.01 -0.12 -0.18 0.08 8 1 0.00 0.00 -0.17 -0.46 -0.28 0.00 0.00 0.00 0.12 9 6 0.00 0.00 0.05 -0.08 0.07 0.00 0.00 0.00 -0.01 10 1 -0.21 0.20 0.21 -0.09 -0.20 0.01 -0.12 0.18 0.08 11 1 0.00 0.00 0.17 -0.46 0.28 0.00 0.00 0.00 0.12 12 1 0.21 -0.20 0.21 -0.09 -0.20 -0.01 0.12 -0.18 0.08 7 8 9 A A A Frequencies -- 876.9224 990.1438 1011.7426 Red. masses -- 2.5475 1.9354 1.1210 Frc consts -- 1.1542 1.1179 0.6761 IR Inten -- 0.4071 13.5190 0.0000 Raman Activ -- 7.3661 2.6814 0.8346 Depolar (P) -- 0.1329 0.7500 0.7500 Depolar (U) -- 0.2346 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 0.00 0.11 0.07 0.00 0.00 0.00 -0.06 2 1 -0.07 0.16 0.00 0.39 0.21 0.00 0.00 0.00 0.67 3 6 0.07 0.16 0.00 0.11 -0.07 0.00 0.00 0.00 0.06 4 1 0.07 0.16 0.00 0.39 -0.21 0.00 0.00 0.00 -0.67 5 6 -0.17 -0.11 0.00 -0.13 -0.09 0.00 0.00 0.00 -0.03 6 1 -0.15 -0.40 0.02 -0.10 -0.33 0.03 0.09 0.11 0.03 7 1 -0.15 -0.40 -0.02 -0.10 -0.33 -0.03 -0.09 -0.11 0.03 8 1 0.16 0.07 0.00 0.10 0.04 0.00 0.00 0.00 0.05 9 6 0.17 -0.11 0.00 -0.13 0.09 0.00 0.00 0.00 0.03 10 1 0.15 -0.40 0.02 -0.10 0.33 -0.03 0.09 -0.11 -0.03 11 1 -0.16 0.07 0.00 0.10 -0.04 0.00 0.00 0.00 -0.05 12 1 0.15 -0.40 -0.02 -0.10 0.33 0.03 -0.09 0.11 -0.03 10 11 12 A A A Frequencies -- 1036.4110 1070.4770 1080.6752 Red. masses -- 1.4241 1.5845 1.4314 Frc consts -- 0.9013 1.0698 0.9849 IR Inten -- 0.8327 0.0000 0.9476 Raman Activ -- 1.8614 0.4932 0.5548 Depolar (P) -- 0.3559 0.7500 0.7500 Depolar (U) -- 0.5250 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.00 0.00 0.00 -0.12 0.00 0.00 0.09 2 1 0.33 0.07 0.00 0.00 0.00 0.15 0.00 0.00 -0.26 3 6 -0.01 -0.09 0.00 0.00 0.00 0.12 0.00 0.00 0.09 4 1 -0.33 0.07 0.00 0.00 0.00 -0.15 0.00 0.00 -0.26 5 6 -0.03 0.10 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 6 1 0.03 -0.23 0.04 -0.32 -0.29 -0.13 0.30 0.28 0.12 7 1 0.03 -0.23 -0.04 0.32 0.29 -0.13 -0.30 -0.28 0.12 8 1 0.39 0.33 0.00 0.00 0.00 -0.23 0.00 0.00 0.22 9 6 0.03 0.10 0.00 0.00 0.00 -0.11 0.00 0.00 -0.11 10 1 -0.03 -0.23 0.04 -0.32 0.29 0.13 -0.30 0.28 0.12 11 1 -0.39 0.33 0.00 0.00 0.00 0.23 0.00 0.00 0.22 12 1 -0.03 -0.23 -0.04 0.32 -0.29 0.13 0.30 -0.28 0.12 13 14 15 A A A Frequencies -- 1169.7560 1306.5369 1414.1871 Red. masses -- 2.0388 1.1391 1.2107 Frc consts -- 1.6437 1.1457 1.4266 IR Inten -- 1.1766 0.0368 5.0993 Raman Activ -- 0.6022 24.3780 5.4720 Depolar (P) -- 0.7500 0.6104 0.7500 Depolar (U) -- 0.8571 0.7581 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.17 0.00 0.04 0.03 0.00 0.04 0.04 0.00 2 1 -0.04 -0.20 0.00 0.59 0.31 0.00 -0.36 -0.17 0.00 3 6 0.02 0.17 0.00 -0.04 0.03 0.00 0.04 -0.04 0.00 4 1 -0.04 0.20 0.00 -0.59 0.31 0.00 -0.36 0.17 0.00 5 6 -0.06 0.12 0.00 0.02 -0.05 0.00 0.03 0.07 0.00 6 1 0.03 -0.19 0.07 -0.02 0.04 -0.03 -0.11 -0.32 -0.08 7 1 0.03 -0.19 -0.07 -0.02 0.04 0.03 -0.11 -0.32 0.08 8 1 0.42 0.39 0.00 -0.13 -0.14 0.00 -0.28 -0.12 0.00 9 6 -0.06 -0.12 0.00 -0.02 -0.05 0.00 0.03 -0.07 0.00 10 1 0.03 0.19 -0.07 0.02 0.04 -0.03 -0.11 0.32 0.08 11 1 0.42 -0.39 0.00 0.13 -0.14 0.00 -0.28 0.12 0.00 12 1 0.03 0.19 0.07 0.02 0.04 0.03 -0.11 0.32 -0.08 16 17 18 A A A Frequencies -- 1448.4490 1461.1893 1511.6556 Red. masses -- 1.2200 1.4436 1.0447 Frc consts -- 1.5080 1.8160 1.4065 IR Inten -- 2.6115 6.4597 0.0000 Raman Activ -- 24.2348 11.3295 1.1905 Depolar (P) -- 0.4409 0.7500 0.7500 Depolar (U) -- 0.6120 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 -0.09 0.00 0.00 0.00 0.01 2 1 0.02 0.02 0.00 0.49 0.20 0.00 0.00 0.00 -0.02 3 6 0.00 0.01 0.00 -0.07 0.09 0.00 0.00 0.00 -0.01 4 1 -0.02 0.02 0.00 0.49 -0.20 0.00 0.00 0.00 0.02 5 6 -0.07 -0.07 0.00 0.07 0.05 0.00 0.00 0.00 0.04 6 1 0.24 0.30 0.20 -0.18 -0.14 -0.17 -0.07 0.34 -0.04 7 1 0.24 0.30 -0.20 -0.18 -0.14 0.17 0.07 -0.34 -0.04 8 1 0.31 0.15 0.00 -0.19 -0.10 0.00 0.00 0.00 -0.50 9 6 0.07 -0.07 0.00 0.07 -0.05 0.00 0.00 0.00 -0.04 10 1 -0.24 0.30 0.20 -0.18 0.14 0.17 -0.07 -0.34 0.04 11 1 -0.31 0.15 0.00 -0.19 0.10 0.00 0.00 0.00 0.50 12 1 -0.24 0.30 -0.20 -0.18 0.14 -0.17 0.07 0.34 0.04 19 20 21 A A A Frequencies -- 1516.0133 1519.0137 1526.6265 Red. masses -- 1.0438 1.0577 1.0750 Frc consts -- 1.4134 1.4379 1.4762 IR Inten -- 9.9794 2.4135 4.8563 Raman Activ -- 29.3511 0.2421 58.4286 Depolar (P) -- 0.7500 0.7500 0.6686 Depolar (U) -- 0.8571 0.8571 0.8014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.01 0.00 0.03 0.01 0.00 2 1 0.00 0.00 -0.03 -0.12 -0.06 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 4 1 0.00 0.00 -0.03 -0.12 0.06 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.04 0.02 -0.03 0.00 -0.02 0.04 0.00 6 1 -0.07 0.34 -0.03 -0.34 0.13 -0.26 0.31 -0.19 0.24 7 1 0.07 -0.34 -0.04 -0.34 0.12 0.26 0.31 -0.19 -0.24 8 1 0.00 0.00 -0.51 0.27 0.13 0.00 -0.32 -0.15 0.00 9 6 0.00 0.00 0.04 0.02 0.03 0.00 0.02 0.04 0.00 10 1 0.07 0.34 -0.04 -0.34 -0.12 0.26 -0.31 -0.19 0.24 11 1 0.00 0.00 -0.51 0.27 -0.13 0.00 0.32 -0.15 0.00 12 1 -0.07 -0.34 -0.03 -0.34 -0.13 -0.26 -0.31 -0.19 -0.24 22 23 24 A A A Frequencies -- 1754.7266 3031.8734 3034.7083 Red. masses -- 5.8229 1.0394 1.0410 Frc consts -- 10.5636 5.6292 5.6487 IR Inten -- 3.1087 49.9085 12.1018 Raman Activ -- 17.8285 5.5035 325.3953 Depolar (P) -- 0.0908 0.7500 0.0674 Depolar (U) -- 0.1665 0.8571 0.1263 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 -0.33 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 3 6 -0.46 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 -0.33 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 5 6 -0.06 -0.02 0.00 0.03 0.02 0.00 0.04 0.01 0.00 6 1 -0.16 -0.08 -0.09 -0.27 0.01 0.38 -0.27 0.01 0.38 7 1 -0.16 -0.08 0.09 -0.27 0.01 -0.38 -0.27 0.01 -0.38 8 1 0.19 0.12 0.00 0.13 -0.22 0.00 0.12 -0.19 0.00 9 6 0.06 -0.02 0.00 0.03 -0.02 0.00 -0.04 0.01 0.00 10 1 0.16 -0.08 -0.09 -0.27 -0.01 -0.38 0.27 0.01 0.38 11 1 -0.19 0.12 0.00 0.13 0.22 0.00 -0.12 -0.19 0.00 12 1 0.16 -0.08 0.09 -0.27 -0.01 0.38 0.27 0.01 -0.38 25 26 27 A A A Frequencies -- 3074.6746 3075.2958 3120.4568 Red. masses -- 1.0998 1.1000 1.0930 Frc consts -- 6.1260 6.1291 6.2708 IR Inten -- 0.0000 55.8223 4.1578 Raman Activ -- 215.1654 2.6344 57.9911 Depolar (P) -- 0.7500 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.36 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.36 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.06 -0.03 0.04 0.00 6 1 -0.30 0.01 0.39 0.30 -0.01 -0.39 0.08 0.00 -0.12 7 1 0.30 -0.01 0.39 -0.30 0.01 -0.39 0.08 0.00 0.12 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.27 -0.47 0.00 9 6 0.00 0.00 0.06 0.00 0.00 0.06 -0.03 -0.04 0.00 10 1 -0.30 -0.01 -0.39 -0.30 -0.01 -0.39 0.08 0.00 0.12 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.27 0.47 0.00 12 1 0.30 0.01 -0.39 0.30 0.01 -0.39 0.08 0.00 -0.12 28 29 30 A A A Frequencies -- 3136.0276 3137.9833 3159.1433 Red. masses -- 1.0942 1.0887 1.0949 Frc consts -- 6.3400 6.3163 6.4382 IR Inten -- 9.1881 22.2455 69.1806 Raman Activ -- 120.9739 13.7792 93.6799 Depolar (P) -- 0.5028 0.7500 0.0714 Depolar (U) -- 0.6691 0.8571 0.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 -0.04 0.00 0.03 -0.05 0.00 2 1 -0.11 0.22 0.00 -0.26 0.52 0.00 -0.30 0.59 0.00 3 6 -0.01 -0.02 0.00 0.02 0.04 0.00 -0.03 -0.05 0.00 4 1 0.11 0.22 0.00 -0.26 -0.52 0.00 0.30 0.59 0.00 5 6 -0.04 0.05 0.00 0.03 -0.03 0.00 0.02 -0.02 0.00 6 1 0.07 0.00 -0.11 -0.06 0.00 0.09 -0.04 0.00 0.06 7 1 0.07 0.00 0.11 -0.06 0.00 -0.09 -0.04 0.00 -0.06 8 1 0.32 -0.55 0.00 -0.19 0.32 0.00 -0.11 0.19 0.00 9 6 0.04 0.05 0.00 0.03 0.03 0.00 -0.02 -0.02 0.00 10 1 -0.07 0.00 -0.11 -0.06 0.00 -0.09 0.04 0.00 0.06 11 1 -0.32 -0.55 0.00 -0.19 -0.32 0.00 0.11 0.19 0.00 12 1 -0.07 0.00 0.11 -0.06 0.00 0.09 0.04 0.00 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 110.67409 357.92079 446.29540 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78260 0.24199 0.19407 Rotational constants (GHZ): 16.30681 5.04229 4.04383 Zero-point vibrational energy 285322.3 (Joules/Mol) 68.19366 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.76 214.95 417.98 568.81 821.15 (Kelvin) 1007.56 1261.69 1424.59 1455.67 1491.16 1540.18 1554.85 1683.02 1879.81 2034.70 2083.99 2102.32 2174.93 2181.20 2185.52 2196.47 2524.66 4362.18 4366.26 4423.77 4424.66 4489.64 4512.04 4514.85 4545.30 Zero-point correction= 0.108674 (Hartree/Particle) Thermal correction to Energy= 0.114150 Thermal correction to Enthalpy= 0.115095 Thermal correction to Gibbs Free Energy= 0.080900 Sum of electronic and zero-point Energies= -157.116095 Sum of electronic and thermal Energies= -157.110618 Sum of electronic and thermal Enthalpies= -157.109674 Sum of electronic and thermal Free Energies= -157.143869 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.630 18.068 71.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.384 Vibrational 69.853 12.106 9.592 Vibration 1 0.612 1.922 2.928 Vibration 2 0.618 1.903 2.680 Vibration 3 0.686 1.691 1.471 Vibration 4 0.762 1.480 0.980 Vibration 5 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.615000D-37 -37.211125 -85.681781 Total V=0 0.595819D+13 12.775114 29.415787 Vib (Bot) 0.783134D-49 -49.106164 -113.071121 Vib (Bot) 1 0.155341D+01 0.191286 0.440451 Vib (Bot) 2 0.135750D+01 0.132740 0.305645 Vib (Bot) 3 0.658081D+00 -0.181721 -0.418427 Vib (Bot) 4 0.452371D+00 -0.344505 -0.793252 Vib (Bot) 5 0.269471D+00 -0.569488 -1.311294 Vib (V=0) 0.758709D+01 0.880075 2.026448 Vib (V=0) 1 0.213189D+01 0.328766 0.757011 Vib (V=0) 2 0.194665D+01 0.289289 0.666112 Vib (V=0) 3 0.132648D+01 0.122701 0.282530 Vib (V=0) 4 0.117427D+01 0.069768 0.160647 Vib (V=0) 5 0.106799D+01 0.028568 0.065780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.475964D+05 4.677574 10.770512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070923 -0.000000543 -0.000018217 2 1 -0.000006143 -0.000000457 0.000003874 3 6 -0.000050734 0.000000615 0.000052704 4 1 0.000006396 0.000000400 -0.000003435 5 6 -0.000036977 0.000001723 -0.000000251 6 1 0.000007051 0.000002327 -0.000000828 7 1 0.000007099 -0.000002901 -0.000001415 8 1 0.000001523 -0.000000748 -0.000008527 9 6 0.000018015 -0.000001712 -0.000032243 10 1 -0.000004746 0.000002927 0.000005498 11 1 -0.000008189 0.000000707 -0.000002900 12 1 -0.000004218 -0.000002339 0.000005741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070923 RMS 0.000019680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000071( 1) -0.000001( 13) -0.000018( 25) 2 H -0.000006( 2) 0.000000( 14) 0.000004( 26) 3 C -0.000051( 3) 0.000001( 15) 0.000053( 27) 4 H 0.000006( 4) 0.000000( 16) -0.000003( 28) 5 C -0.000037( 5) 0.000002( 17) 0.000000( 29) 6 H 0.000007( 6) 0.000002( 18) -0.000001( 30) 7 H 0.000007( 7) -0.000003( 19) -0.000001( 31) 8 H 0.000002( 8) -0.000001( 20) -0.000009( 32) 9 C 0.000018( 9) -0.000002( 21) -0.000032( 33) 10 H -0.000005( 10) 0.000003( 22) 0.000005( 34) 11 H -0.000008( 11) 0.000001( 23) -0.000003( 35) 12 H -0.000004( 12) -0.000002( 24) 0.000006( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000070923 RMS 0.000019680 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 --- 0.00073 0.00091 0.00802 0.01296 0.02602 Eigenvalues --- 0.02706 0.05125 0.05393 0.05792 0.06895 Eigenvalues --- 0.09466 0.10009 0.10110 0.10851 0.12683 Eigenvalues --- 0.13875 0.15892 0.17270 0.22134 0.23566 Eigenvalues --- 0.34640 0.49624 0.65143 0.70942 0.72772 Eigenvalues --- 0.73836 0.77453 0.85138 0.94516 1.43764 Angle between quadratic step and forces= 81.52 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000000 0.000004 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.45949 0.00007 0.00000 0.00008 0.00008 -0.45941 Y1 -0.00255 0.00000 0.00000 -0.00003 -0.00003 -0.00258 Z1 1.72134 -0.00002 0.00000 0.00004 0.00004 1.72138 X2 -0.35235 -0.00001 0.00000 -0.00010 -0.00010 -0.35245 Y2 -0.00437 0.00000 0.00000 -0.00004 -0.00004 -0.00441 Z2 3.77978 0.00000 0.00000 0.00006 0.00006 3.77984 X3 1.72481 -0.00005 0.00000 -0.00001 0.00000 1.72481 Y3 0.00284 0.00000 0.00000 0.00002 0.00003 0.00287 Z3 0.44626 0.00005 0.00000 0.00008 0.00009 0.44635 X4 3.46456 0.00001 0.00000 0.00010 0.00010 3.46466 Y4 0.00507 0.00000 0.00000 0.00003 0.00005 0.00512 Z4 1.55168 0.00000 0.00000 -0.00006 -0.00006 1.55162 X5 -3.09709 -0.00004 0.00000 0.00000 0.00000 -3.09709 Y5 -0.00653 0.00000 0.00000 -0.00006 -0.00007 -0.00660 Z5 0.66624 0.00000 0.00000 -0.00006 -0.00005 0.66619 X6 -4.15109 0.00001 0.00000 0.00001 0.00002 -4.15107 Y6 -1.67242 0.00000 0.00000 0.00008 0.00006 -1.67236 Z6 1.31752 0.00000 0.00000 0.00023 0.00023 1.31775 X7 -4.15761 0.00001 0.00000 0.00015 0.00015 -4.15746 Y7 1.65371 0.00000 0.00000 0.00012 0.00010 1.65381 Z7 1.32136 0.00000 0.00000 -0.00034 -0.00033 1.32103 X8 -3.13793 0.00000 0.00000 0.00007 0.00007 -3.13785 Y8 -0.00421 0.00000 0.00000 -0.00042 -0.00043 -0.00464 Z8 -1.39972 -0.00001 0.00000 -0.00008 -0.00008 -1.39979 X9 2.10296 0.00002 0.00000 -0.00005 -0.00005 2.10291 Y9 0.00631 0.00000 0.00000 0.00006 0.00007 0.00638 Z9 -2.36927 -0.00003 0.00000 -0.00003 -0.00002 -2.36929 X10 3.19504 0.00000 0.00000 -0.00035 -0.00034 3.19470 Y10 -1.65394 0.00000 0.00000 -0.00010 -0.00009 -1.65402 Z10 -2.97029 0.00001 0.00000 -0.00003 -0.00003 -2.97032 X11 0.32407 -0.00001 0.00000 -0.00010 -0.00010 0.32396 Y11 0.00360 0.00000 0.00000 0.00040 0.00040 0.00400 Z11 -3.42064 0.00000 0.00000 0.00002 0.00003 -3.42061 X12 3.18815 0.00000 0.00000 0.00017 0.00017 3.18831 Y12 1.67219 0.00000 0.00000 -0.00006 -0.00005 1.67214 Z12 -2.96715 0.00001 0.00000 0.00012 0.00012 -2.96703 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.815272D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8|PCUSER|26-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||2-Butene (cis-CH3CH=CHCH3)||0,1|C,- 0.2431510184,-0.0013515321,0.9108931486|H,-0.1864551981,-0.0023113944, 2.0001735743|C,0.9127327137,0.0015019093,0.2361512531|H,1.833366863,0. 0026816069,0.8211115058|C,-1.638911612,-0.0034555925,0.3525608234|H,-2 .1966633876,-0.8850061903,0.6971994694|H,-2.2001106818,0.8751036515,0. 6992356237|H,-1.6605190118,-0.0022270747,-0.7406982128|C,1.1128398095, 0.0033374453,-1.2537618817|H,1.6907398622,-0.8752250085,-1.5718089286| H,0.1714883517,0.0019060286,-1.8101241533|H,1.687093846,0.8848848333,- 1.5701489393||Version=x86-Win32-G03RevB.04|State=1-A|HF=-157.2247688|R MSD=2.204e-009|RMSF=1.968e-005|Dipole=-0.0354361,-0.0000084,-0.0607049 |DipoleDeriv=0.2242732,0.0008103,-0.0075991,0.0006974,-0.1972891,-0.00 02797,0.1298926,0.0000023,0.0578761,-0.0174112,-0.000234,-0.0107062,-0 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0 hours 13 minutes 39.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 26 12:26:17 2010.