Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 684. 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 15-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; ------------ Cyclopropane ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43533 0. -0.75403 C -0.4354 0.00001 0.75408 C 0.87068 0. 0.00003 H -0.73209 0.91022 -1.26839 H -0.73209 -0.91023 -1.26838 H -0.73223 -0.91022 1.2684 H -0.73221 0.91024 1.26839 H 1.46445 0.91024 -0.00025 H 1.46444 -0.91026 -0.00024 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 -0.435334 -0.000002 -0.754031 2 6 0 -0.435397 0.000007 0.754083 3 6 0 0.870684 -0.000004 0.000026 4 1 0 -0.732087 0.910222 -1.268391 5 1 0 -0.732086 -0.910233 -1.268380 6 1 0 -0.732226 -0.910219 1.268401 7 1 0 -0.732211 0.910245 1.268389 8 1 0 1.464455 0.910237 -0.000249 9 1 0 1.464439 -0.910256 -0.000239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508114 0.000000 3 C 1.508073 1.508128 0.000000 4 H 1.086801 2.237615 2.237470 0.000000 5 H 1.086801 2.237614 2.237463 1.820455 0.000000 6 H 2.237604 1.086804 2.237541 3.122391 2.536781 7 H 2.237603 1.086804 2.237537 2.536781 3.122393 8 H 2.237391 2.237627 1.086786 2.536333 3.122028 9 H 2.237387 2.237623 1.086786 3.122031 2.536317 6 7 8 9 6 H 0.000000 7 H 1.820464 0.000000 8 H 3.122330 2.536687 0.000000 9 H 2.536688 3.122325 1.820493 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 0.479609 -0.726673 0.000000 2 6 0 -0.869197 -0.052040 0.000000 3 6 0 0.389497 0.778705 0.000000 4 1 0 0.806859 -1.222186 -0.910227 5 1 0 0.806864 -1.222176 0.910229 6 1 0 -1.461962 -0.087414 0.910232 7 1 0 -1.461960 -0.087410 -0.910232 8 1 0 0.655372 1.309618 -0.910245 9 1 0 0.655372 1.309612 0.910248 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1033444 20.1001825 12.5522845 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.906329749161 -1.373212627621 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 0.906329749161 -1.373212627621 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 0.906329749161 -1.373212627621 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.906329749161 -1.373212627621 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.642544364615 -0.098341192054 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 C2 Shell 6 SP 3 bf 17 - 20 -1.642544364615 -0.098341192054 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 C2 Shell 7 SP 1 bf 21 - 24 -1.642544364615 -0.098341192054 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.642544364615 -0.098341192054 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.736042761365 1.471540085713 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 10 SP 3 bf 32 - 35 0.736042761365 1.471540085713 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 11 SP 1 bf 36 - 39 0.736042761365 1.471540085713 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.736042761365 1.471540085713 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 1.524741654357 -2.309597549693 -1.720079084554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 1.524741654357 -2.309597549693 -1.720079084554 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 1.524752872629 -2.309578540988 1.720082782901 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 1.524752872629 -2.309578540988 1.720082782901 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.762707749340 -0.165189128092 1.720089345821 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 -2.762707749340 -0.165189128092 1.720089345821 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.762704002141 -0.165180233091 -1.720089642565 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 -2.762704002141 -0.165180233091 -1.720089642565 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 1.238474364346 2.474819847123 -1.720114464947 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 1.238474364346 2.474819847123 -1.720114464947 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 1.238473984681 2.474808008510 1.720119152110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 1.238473984681 2.474808008510 1.720119152110 0.1612777588D+00 0.1000000000D+01 There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 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) 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) 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= 1993793. 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) = -117.895200702 A.U. after 10 cycles Convg = 0.9000D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1798366. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 7 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 144 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18188 -10.18151 -10.18149 -0.84189 -0.59190 Alpha occ. eigenvalues -- -0.59187 -0.48691 -0.46110 -0.35878 -0.35876 Alpha occ. eigenvalues -- -0.28786 -0.28784 Alpha virt. eigenvalues -- 0.10581 0.10968 0.15607 0.15611 0.15631 Alpha virt. eigenvalues -- 0.23206 0.23208 0.26274 0.26276 0.47870 Alpha virt. eigenvalues -- 0.54672 0.56444 0.56449 0.63500 0.63504 Alpha virt. eigenvalues -- 0.69709 0.70309 0.79231 0.79252 0.86548 Alpha virt. eigenvalues -- 0.92515 0.92517 0.94414 0.94416 0.96325 Alpha virt. eigenvalues -- 1.27723 1.27732 1.56061 1.81620 1.81645 Alpha virt. eigenvalues -- 1.88038 1.88047 1.89153 2.01348 2.10626 Alpha virt. eigenvalues -- 2.28630 2.28637 2.49307 2.49311 2.51051 Alpha virt. eigenvalues -- 2.51062 2.78188 4.09609 4.39145 4.39147 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18188 -10.18151 -10.18149 -0.84189 -0.59190 1 1 C 1S 0.56665 -0.50790 -0.63782 -0.12561 0.07848 2 2S 0.02814 -0.02545 -0.03197 0.24384 -0.15755 3 2PX -0.00010 0.00034 0.00024 -0.06663 -0.12172 4 2PY 0.00015 -0.00031 -0.00053 0.10097 0.00456 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00488 0.01035 0.01329 0.15913 -0.16072 7 3PX -0.00009 -0.00220 -0.00029 -0.00765 -0.03544 8 3PY 0.00005 0.00062 0.00252 0.01159 0.00068 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00557 0.00439 0.00579 -0.00387 0.01669 11 4YY -0.00561 0.00457 0.00540 0.00561 -0.00584 12 4ZZ -0.00522 0.00458 0.00575 -0.00435 -0.00688 13 4XY 0.00006 0.00024 0.00016 -0.01281 -0.00273 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.59450 0.78898 -0.09976 -0.12560 -0.14994 17 2S 0.02953 0.03955 -0.00500 0.24383 0.30103 18 2PX 0.00020 0.00072 -0.00008 0.12075 -0.13529 19 2PY 0.00001 0.00002 -0.00015 0.00723 -0.00493 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00546 -0.01653 0.00214 0.15910 0.30709 22 3PX 0.00000 -0.00284 0.00026 0.01385 -0.03837 23 3PY -0.00001 0.00008 0.00189 0.00083 -0.00136 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00588 -0.00667 0.00086 0.01285 -0.00612 26 4YY -0.00579 -0.00717 0.00088 -0.01111 -0.01460 27 4ZZ -0.00547 -0.00711 0.00090 -0.00435 0.01315 28 4XY -0.00001 0.00000 -0.00024 0.00166 0.00100 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.55759 -0.32502 0.75454 -0.12561 0.07145 32 2S 0.02768 -0.01629 0.03782 0.24383 -0.14344 33 2PX -0.00007 0.00025 -0.00025 -0.05410 -0.12029 34 2PY -0.00015 0.00019 -0.00063 -0.10820 -0.01197 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00470 0.00656 -0.01557 0.15913 -0.14634 37 3PX -0.00009 -0.00205 0.00053 -0.00621 -0.03513 38 3PY -0.00009 -0.00020 0.00268 -0.01242 -0.00288 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00548 0.00278 -0.00684 -0.00636 0.01549 41 4YY -0.00554 0.00297 -0.00643 0.00810 -0.00561 42 4ZZ -0.00513 0.00293 -0.00680 -0.00435 -0.00627 43 4XY 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0.00365 0.01373 0.00978 0.00000 33 2PX -0.00098 0.01901 0.03069 0.04088 0.00000 34 2PY -0.00020 0.00448 0.00995 0.00148 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00057 36 3S 0.00070 -0.00480 0.00437 0.01684 0.00000 37 3PX -0.00117 0.01433 0.00833 0.02973 0.00000 38 3PY 0.00023 -0.00082 -0.00464 -0.00254 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00078 40 4XX -0.00006 0.00120 -0.00081 0.00267 0.00000 41 4YY 0.00000 -0.00001 0.00088 -0.00039 0.00000 42 4ZZ 0.00000 -0.00030 -0.00050 -0.00029 0.00000 43 4XY -0.00009 0.00144 0.00241 -0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 46 4 H 1S 0.00000 -0.00008 -0.00014 -0.00019 -0.00008 47 2S 0.00006 -0.00122 -0.00182 -0.00260 -0.00132 48 5 H 1S 0.00000 -0.00008 -0.00014 -0.00019 -0.00008 49 2S 0.00006 -0.00122 -0.00182 -0.00260 -0.00132 50 6 H 1S -0.00198 0.03169 0.02784 0.00010 0.06904 51 2S -0.00156 0.01943 0.01613 0.00006 0.04101 52 7 H 1S -0.00198 0.03169 0.02784 0.00010 0.06904 53 2S -0.00156 0.01943 0.01613 0.00006 0.04101 54 8 H 1S 0.00000 -0.00008 -0.00009 -0.00023 -0.00008 55 2S 0.00006 -0.00122 -0.00124 -0.00318 -0.00132 56 9 H 1S 0.00000 -0.00008 -0.00009 -0.00023 -0.00008 57 2S 0.00006 -0.00122 -0.00124 -0.00318 -0.00132 21 22 23 24 25 21 3S 0.26111 22 3PX 0.00000 0.06275 23 3PY 0.00000 0.00000 0.13377 24 3PZ 0.00000 0.00000 0.00000 0.08085 25 4XX -0.00112 0.00000 0.00000 0.00000 0.00100 26 4YY -0.00546 0.00000 0.00000 0.00000 -0.00009 27 4ZZ 0.00408 0.00000 0.00000 0.00000 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00070 -0.00014 -0.00080 0.00000 -0.00007 32 2S -0.00480 0.00450 0.00902 0.00000 0.00130 33 2PX 0.02518 0.00880 0.02933 0.00000 -0.00029 34 2PY -0.00398 -0.00504 -0.00221 0.00000 0.00263 35 2PZ 0.00000 0.00000 0.00000 -0.00078 0.00000 36 3S -0.02451 -0.00446 0.01915 0.00000 0.00115 37 3PX 0.02493 -0.00110 0.02873 0.00000 -0.00065 38 3PY -0.01025 -0.01027 -0.00681 0.00000 0.00133 39 3PZ 0.00000 0.00000 0.00000 -0.00250 0.00000 40 4XX 0.00229 -0.00016 0.00247 0.00000 -0.00009 41 4YY -0.00081 -0.00008 -0.00080 0.00000 0.00016 42 4ZZ -0.00063 -0.00031 -0.00086 0.00000 -0.00004 43 4XY 0.00073 0.00026 0.00005 0.00000 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00057 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 46 4 H 1S -0.00081 -0.00034 -0.00248 -0.00077 -0.00001 47 2S -0.00080 -0.00084 -0.00707 -0.00278 -0.00020 48 5 H 1S -0.00081 -0.00034 -0.00248 -0.00077 -0.00001 49 2S -0.00080 -0.00084 -0.00707 -0.00278 -0.00020 50 6 H 1S 0.03977 0.01565 0.00006 0.04263 -0.00048 51 2S 0.02487 0.01474 0.00005 0.04030 -0.00064 52 7 H 1S 0.03977 0.01565 0.00006 0.04263 -0.00048 53 2S 0.02487 0.01474 0.00005 0.04030 -0.00064 54 8 H 1S -0.00081 0.00008 -0.00290 -0.00077 -0.00001 55 2S -0.00080 0.00034 -0.00825 -0.00278 -0.00017 56 9 H 1S -0.00081 0.00008 -0.00290 -0.00077 -0.00001 57 2S -0.00080 0.00034 -0.00825 -0.00278 -0.00017 26 27 28 29 30 26 4YY 0.00150 27 4ZZ -0.00013 0.00129 28 4XY 0.00000 0.00000 0.00117 29 4XZ 0.00000 0.00000 0.00000 0.00143 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 31 3 C 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 32 2S -0.00006 -0.00030 0.00140 0.00000 0.00000 33 2PX 0.00095 -0.00060 0.00190 0.00000 0.00000 34 2PY -0.00057 -0.00019 0.00007 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00096 0.00044 36 3S 0.00017 -0.00063 0.00089 0.00000 0.00000 37 3PX 0.00190 -0.00132 0.00027 0.00000 0.00000 38 3PY -0.00104 0.00015 -0.00006 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00055 0.00025 40 4XX -0.00002 0.00003 0.00011 0.00000 0.00000 41 4YY -0.00002 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00001 -0.00003 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 46 4 H 1S 0.00001 0.00000 0.00001 0.00003 0.00001 47 2S 0.00022 0.00006 -0.00002 0.00016 0.00006 48 5 H 1S 0.00001 0.00000 0.00001 0.00003 0.00001 49 2S 0.00022 0.00006 -0.00002 0.00016 0.00006 50 6 H 1S -0.00095 0.00320 0.00000 0.00305 0.00001 51 2S -0.00166 0.00258 0.00000 0.00066 0.00000 52 7 H 1S -0.00095 0.00320 0.00000 0.00305 0.00001 53 2S -0.00166 0.00258 0.00000 0.00066 0.00000 54 8 H 1S 0.00002 0.00000 0.00001 0.00003 0.00002 55 2S 0.00022 0.00006 -0.00005 0.00014 0.00009 56 9 H 1S 0.00002 0.00000 0.00001 0.00003 0.00002 57 2S 0.00022 0.00006 -0.00005 0.00014 0.00009 31 32 33 34 35 31 3 C 1S 2.04908 32 2S -0.01187 0.30715 33 2PX 0.00000 0.00000 0.40298 34 2PY 0.00000 0.00000 0.00000 0.37765 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41333 36 3S -0.03115 0.21714 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.12211 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09032 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10399 40 4XX -0.00104 -0.00784 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00137 0.00000 0.00000 0.00000 42 4ZZ -0.00165 0.00325 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00008 -0.00005 -0.00027 -0.00008 47 2S 0.00006 -0.00122 -0.00068 -0.00374 -0.00132 48 5 H 1S 0.00000 -0.00008 -0.00005 -0.00027 -0.00008 49 2S 0.00006 -0.00122 -0.00068 -0.00374 -0.00132 50 6 H 1S 0.00000 -0.00008 -0.00033 0.00001 -0.00008 51 2S 0.00006 -0.00122 -0.00457 0.00015 -0.00132 52 7 H 1S 0.00000 -0.00008 -0.00033 0.00001 -0.00008 53 2S 0.00006 -0.00122 -0.00457 0.00015 -0.00132 54 8 H 1S -0.00198 0.03170 0.00560 0.02234 0.06905 55 2S -0.00156 0.01943 0.00324 0.01295 0.04100 56 9 H 1S -0.00198 0.03170 0.00560 0.02234 0.06905 57 2S -0.00156 0.01943 0.00324 0.01295 0.04100 36 37 38 39 40 36 3S 0.26110 37 3PX 0.00000 0.11971 38 3PY 0.00000 0.00000 0.07683 39 3PZ 0.00000 0.00000 0.00000 0.08086 40 4XX -0.00460 0.00000 0.00000 0.00000 0.00148 41 4YY -0.00198 0.00000 0.00000 0.00000 -0.00012 42 4ZZ 0.00408 0.00000 0.00000 0.00000 -0.00013 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00081 -0.00078 -0.00205 -0.00077 0.00000 47 2S -0.00080 -0.00224 -0.00568 -0.00278 0.00016 48 5 H 1S -0.00081 -0.00078 -0.00205 -0.00077 0.00000 49 2S -0.00080 -0.00224 -0.00568 -0.00278 0.00016 50 6 H 1S -0.00081 -0.00359 0.00077 -0.00077 0.00002 51 2S -0.00080 -0.01016 0.00224 -0.00278 0.00012 52 7 H 1S -0.00081 -0.00359 0.00077 -0.00077 0.00002 53 2S -0.00080 -0.01016 0.00224 -0.00278 0.00012 54 8 H 1S 0.03978 0.00315 0.01255 0.04264 -0.00095 55 2S 0.02487 0.00296 0.01183 0.04030 -0.00147 56 9 H 1S 0.03978 0.00315 0.01255 0.04264 -0.00095 57 2S 0.02487 0.00296 0.01183 0.04030 -0.00147 41 42 43 44 45 41 4YY 0.00117 42 4ZZ -0.00013 0.00129 43 4XY 0.00000 0.00000 0.00108 44 4XZ 0.00000 0.00000 0.00000 0.00045 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 4 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 47 2S -0.00019 0.00006 0.00003 0.00000 0.00022 48 5 H 1S 0.00001 0.00000 0.00001 0.00000 0.00004 49 2S -0.00019 0.00006 0.00003 0.00000 0.00022 50 6 H 1S 0.00000 0.00000 -0.00001 0.00003 0.00001 51 2S -0.00003 0.00006 -0.00009 0.00017 0.00005 52 7 H 1S 0.00000 0.00000 -0.00001 0.00003 0.00001 53 2S -0.00003 0.00006 -0.00009 0.00017 0.00005 54 8 H 1S -0.00067 0.00320 0.00019 0.00061 0.00245 55 2S -0.00086 0.00258 0.00002 0.00013 0.00053 56 9 H 1S -0.00067 0.00320 0.00019 0.00061 0.00245 57 2S -0.00086 0.00258 0.00002 0.00013 0.00053 46 47 48 49 50 46 4 H 1S 0.21320 47 2S 0.10424 0.12818 48 5 H 1S -0.00046 -0.00658 0.21320 49 2S -0.00658 -0.01892 0.10424 0.12818 50 6 H 1S 0.00000 0.00019 -0.00001 -0.00081 0.21320 51 2S 0.00019 0.00185 -0.00081 -0.00410 0.10424 52 7 H 1S -0.00001 -0.00081 0.00000 0.00019 -0.00046 53 2S -0.00081 -0.00410 0.00019 0.00185 -0.00658 54 8 H 1S -0.00001 -0.00081 0.00000 0.00019 0.00000 55 2S -0.00081 -0.00410 0.00019 0.00185 0.00019 56 9 H 1S 0.00000 0.00019 -0.00001 -0.00081 -0.00001 57 2S 0.00019 0.00185 -0.00081 -0.00410 -0.00081 51 52 53 54 55 51 2S 0.12817 52 7 H 1S -0.00658 0.21320 53 2S -0.01892 0.10424 0.12817 54 8 H 1S 0.00019 -0.00001 -0.00081 0.21320 55 2S 0.00185 -0.00081 -0.00410 0.10424 0.12817 56 9 H 1S -0.00081 0.00000 0.00019 -0.00046 -0.00658 57 2S -0.00410 0.00019 0.00185 -0.00658 -0.01891 56 57 56 9 H 1S 0.21320 57 2S 0.10424 0.12817 Gross orbital populations: 1 1 1 C 1S 1.99173 2 2S 0.67960 3 2PX 0.69780 4 2PY 0.68723 5 2PZ 0.73421 6 3S 0.58515 7 3PX 0.31544 8 3PY 0.25008 9 3PZ 0.33160 10 4XX -0.00988 11 4YY 0.00091 12 4ZZ 0.01270 13 4XY 0.00917 14 4XZ 0.00496 15 4YZ 0.00923 16 2 C 1S 1.99173 17 2S 0.67961 18 2PX 0.67910 19 2PY 0.70588 20 2PZ 0.73422 21 3S 0.58514 22 3PX 0.20019 23 3PY 0.36535 24 3PZ 0.33155 25 4XX 0.00895 26 4YY -0.01833 27 4ZZ 0.01271 28 4XY 0.00959 29 4XZ 0.01250 30 4YZ 0.00170 31 3 C 1S 1.99173 32 2S 0.67960 33 2PX 0.70060 34 2PY 0.68442 35 2PZ 0.73422 36 3S 0.58515 37 3PX 0.33263 38 3PY 0.23291 39 3PZ 0.33159 40 4XX -0.01277 41 4YY 0.00369 42 4ZZ 0.01271 43 4XY 0.00928 44 4XZ 0.00384 45 4YZ 0.01036 46 4 H 1S 0.52912 47 2S 0.32092 48 5 H 1S 0.52912 49 2S 0.32092 50 6 H 1S 0.52912 51 2S 0.32092 52 7 H 1S 0.52912 53 2S 0.32092 54 8 H 1S 0.52913 55 2S 0.32091 56 9 H 1S 0.52913 57 2S 0.32091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050595 0.284965 0.284975 0.385619 0.385619 -0.022952 2 C 0.284965 5.050544 0.284940 -0.022950 -0.022949 0.385612 3 C 0.284975 0.284940 5.050626 -0.022966 -0.022967 -0.022953 4 H 0.385619 -0.022950 -0.022966 0.549862 -0.032540 0.002229 5 H 0.385619 -0.022949 -0.022967 -0.032540 0.549862 -0.005719 6 H -0.022952 0.385612 -0.022953 0.002229 -0.005719 0.549857 7 H -0.022952 0.385612 -0.022953 -0.005719 0.002229 -0.032542 8 H -0.022967 -0.022950 0.385624 -0.005725 0.002231 0.002229 9 H -0.022967 -0.022950 0.385625 0.002231 -0.005725 -0.005719 7 8 9 1 C -0.022952 -0.022967 -0.022967 2 C 0.385612 -0.022950 -0.022950 3 C -0.022953 0.385624 0.385625 4 H -0.005719 -0.005725 0.002231 5 H 0.002229 0.002231 -0.005725 6 H -0.032542 0.002229 -0.005719 7 H 0.549857 -0.005719 0.002229 8 H -0.005719 0.549850 -0.032535 9 H 0.002229 -0.032535 0.549851 Mulliken atomic charges: 1 1 C -0.299934 2 C -0.299874 3 C -0.299951 4 H 0.149959 5 H 0.149959 6 H 0.149958 7 H 0.149958 8 H 0.149963 9 H 0.149963 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000017 2 C 0.000043 3 C -0.000026 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029343 2 C 0.029367 3 C 0.029353 4 H -0.014682 5 H -0.014682 6 H -0.014666 7 H -0.014666 8 H -0.014684 9 H -0.014684 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000021 2 C 0.000035 3 C -0.000014 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3122 YY= -20.3151 ZZ= -18.2107 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6995 YY= -0.7024 ZZ= 1.4019 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1777 YYY= 0.3945 ZZZ= 0.0000 XYY= 2.1793 XXY= -0.3945 XXZ= 0.0000 XZZ= 0.0006 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4162 YYYY= -85.4104 ZZZZ= -38.7477 XXXY= -0.0005 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4699 XXZZ= -18.7368 YYZZ= -18.7371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.559355291687D+01 E-N=-4.232492599548D+02 KE= 1.166694650833D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18188 15.87738 2 (A)--O -10.18151 15.88553 3 (A)--O -10.18149 15.88553 4 (A)--O -0.84189 1.45043 5 (A)--O -0.59190 1.31334 6 (A)--O -0.59187 1.31337 7 (A)--O -0.48691 0.88524 8 (A)--O -0.46110 1.11510 9 (A)--O -0.35878 1.05097 10 (A)--O -0.35876 1.05099 11 (A)--O -0.28786 1.25341 12 (A)--O -0.28784 1.25345 13 (A)--V 0.10581 0.84764 14 (A)--V 0.10968 0.84578 15 (A)--V 0.15607 1.22043 16 (A)--V 0.15611 1.22255 17 (A)--V 0.15631 1.44493 18 (A)--V 0.23206 0.97267 19 (A)--V 0.23208 0.97268 20 (A)--V 0.26274 1.23403 21 (A)--V 0.26276 1.23411 22 (A)--V 0.47870 1.43977 23 (A)--V 0.54672 1.60227 24 (A)--V 0.56444 1.68851 25 (A)--V 0.56449 1.68864 26 (A)--V 0.63500 2.85410 27 (A)--V 0.63504 2.85433 28 (A)--V 0.69709 1.74304 29 (A)--V 0.70309 2.35505 30 (A)--V 0.79231 2.19261 31 (A)--V 0.79252 2.19399 32 (A)--V 0.86548 2.50275 33 (A)--V 0.92515 2.43976 34 (A)--V 0.92517 2.43897 35 (A)--V 0.94414 2.72604 36 (A)--V 0.94416 2.72604 37 (A)--V 0.96325 2.44373 38 (A)--V 1.27723 2.18110 39 (A)--V 1.27732 2.18118 40 (A)--V 1.56061 2.76755 41 (A)--V 1.81620 2.92988 42 (A)--V 1.81645 2.93018 43 (A)--V 1.88038 3.25655 44 (A)--V 1.88047 3.25667 45 (A)--V 1.89153 3.32094 46 (A)--V 2.01348 3.19254 47 (A)--V 2.10626 3.54271 48 (A)--V 2.28630 3.54893 49 (A)--V 2.28637 3.54897 50 (A)--V 2.49307 4.20051 51 (A)--V 2.49311 4.20064 52 (A)--V 2.51051 3.91255 53 (A)--V 2.51062 3.91270 54 (A)--V 2.78188 4.21405 55 (A)--V 4.09609 10.22032 56 (A)--V 4.39145 10.22329 57 (A)--V 4.39147 10.22334 Total kinetic energy from orbitals= 1.166694650833D+02 Exact polarizability: 29.851 0.000 29.846 0.000 0.000 29.082 Approx polarizability: 39.054 0.000 39.049 0.000 0.000 38.763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401845 0.000000685 -0.000645477 2 6 -0.000320654 -0.000000777 0.000684619 3 6 0.000745713 0.000000482 -0.000032270 4 1 0.000089924 0.000098042 0.000175449 5 1 0.000089011 -0.000098584 0.000175262 6 1 0.000090747 -0.000097484 -0.000202389 7 1 0.000090180 0.000098090 -0.000202274 8 1 -0.000191847 0.000105981 0.000023581 9 1 -0.000191229 -0.000106436 0.000023498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745713 RMS 0.000273389 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000402( 1) 0.000001( 10) -0.000645( 19) 2 C -0.000321( 2) -0.000001( 11) 0.000685( 20) 3 C 0.000746( 3) 0.000000( 12) -0.000032( 21) 4 H 0.000090( 4) 0.000098( 13) 0.000175( 22) 5 H 0.000089( 5) -0.000099( 14) 0.000175( 23) 6 H 0.000091( 6) -0.000097( 15) -0.000202( 24) 7 H 0.000090( 7) 0.000098( 16) -0.000202( 25) 8 H -0.000192( 8) 0.000106( 17) 0.000024( 26) 9 H -0.000191( 9) -0.000106( 18) 0.000023( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000745713 RMS 0.000273389 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 75.5935529169 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= 1993752. SCF Done: E(RB+HF-LYP) = -117.895253683 A.U. after 8 cycles Convg = 0.2260D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18250 -10.18220 -10.18021 -0.84190 -0.59281 Alpha occ. eigenvalues -- -0.59099 -0.48693 -0.46109 -0.35996 -0.35758 Alpha occ. eigenvalues -- -0.28823 -0.28748 Alpha virt. eigenvalues -- 0.10567 0.10962 0.15445 0.15641 0.15771 Alpha virt. eigenvalues -- 0.22989 0.23430 0.26240 0.26310 0.47867 Alpha virt. eigenvalues -- 0.54671 0.56394 0.56496 0.63501 0.63505 Alpha virt. eigenvalues -- 0.69709 0.70311 0.79213 0.79267 0.86546 Alpha virt. eigenvalues -- 0.92400 0.92636 0.94262 0.94543 0.96349 Alpha virt. eigenvalues -- 1.27652 1.27803 1.56060 1.81583 1.81681 Alpha virt. eigenvalues -- 1.88014 1.88070 1.89152 2.01348 2.10625 Alpha virt. eigenvalues -- 2.28561 2.28705 2.49253 2.49364 2.50972 Alpha virt. eigenvalues -- 2.51140 2.78188 4.09608 4.39063 4.39228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055595 0.285609 0.283261 0.384584 0.384585 -0.023198 2 C 0.285609 5.042078 0.285775 -0.022670 -0.022670 0.387397 3 C 0.283261 0.285775 5.054686 -0.022980 -0.022981 -0.023177 4 H 0.384584 -0.022670 -0.022980 0.554927 -0.033354 0.002204 5 H 0.384585 -0.022670 -0.022981 -0.033354 0.554927 -0.005661 6 H -0.023198 0.387397 -0.023177 0.002204 -0.005661 0.540806 7 H -0.023198 0.387397 -0.023178 -0.005661 0.002204 -0.031095 8 H -0.023018 -0.022685 0.384787 -0.005855 0.002286 0.002199 9 H -0.023018 -0.022685 0.384788 0.002286 -0.005855 -0.005648 7 8 9 1 C -0.023198 -0.023018 -0.023018 2 C 0.387397 -0.022685 -0.022685 3 C -0.023178 0.384787 0.384788 4 H -0.005661 -0.005855 0.002286 5 H 0.002204 0.002286 -0.005855 6 H -0.031095 0.002199 -0.005648 7 H 0.540805 -0.005648 0.002199 8 H -0.005648 0.553960 -0.033196 9 H 0.002199 -0.033196 0.553960 Mulliken atomic charges: 1 1 C -0.301202 2 C -0.297545 3 C -0.300980 4 H 0.146519 5 H 0.146519 6 H 0.156174 7 H 0.156174 8 H 0.147171 9 H 0.147171 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008165 2 C 0.014803 3 C -0.006639 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.027541 2 C 0.032588 3 C 0.027880 4 H -0.017875 5 H -0.017875 6 H -0.008858 7 H -0.008857 8 H -0.017272 9 H -0.017272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008208 2 C 0.014872 3 C -0.006664 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1428 Y= 0.0001 Z= 0.0000 Tot= 0.1428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2520 YY= -20.3759 ZZ= -18.2110 XY= 0.0109 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6390 YY= -0.7629 ZZ= 1.4020 XY= 0.0109 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6315 YYY= 0.3946 ZZZ= 0.0000 XYY= 2.0278 XXY= -0.3944 XXZ= 0.0000 XZZ= -0.1485 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.0156 YYYY= -85.6729 ZZZZ= -38.7488 XXXY= 0.0426 XXXZ= 0.0000 YYYX= 0.0173 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.5419 XXZZ= -18.6405 YYZZ= -18.8347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0177 N-N= 7.559355291687D+01 E-N=-4.232491818117D+02 KE= 1.166694618387D+02 Exact polarizability: 29.789 -0.011 29.907 0.000 0.000 29.081 Approx polarizability: 38.990 -0.012 39.116 0.000 0.000 38.764 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365101 -0.000823092 -0.000000688 2 6 -0.000534284 0.000043274 0.000000784 3 6 0.000289165 0.000805274 -0.000000487 4 1 -0.000183825 0.000036410 -0.000193725 5 1 -0.000184063 0.000035511 0.000194269 6 1 0.000325950 0.000005972 -0.000067788 7 1 0.000325589 0.000005514 0.000067177 8 1 -0.000201993 -0.000054689 -0.000183709 9 1 -0.000201640 -0.000054174 0.000184167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823092 RMS 0.000295158 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 75.5935529169 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= 1993752. SCF Done: E(RB+HF-LYP) = -117.895254316 A.U. after 8 cycles Convg = 0.2287D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18309 -10.18104 -10.18077 -0.84190 -0.59285 Alpha occ. eigenvalues -- -0.59094 -0.48693 -0.46109 -0.35996 -0.35757 Alpha occ. eigenvalues -- -0.28826 -0.28746 Alpha virt. eigenvalues -- 0.10567 0.10961 0.15464 0.15614 0.15780 Alpha virt. eigenvalues -- 0.22994 0.23426 0.26240 0.26310 0.47868 Alpha virt. eigenvalues -- 0.54671 0.56392 0.56497 0.63503 0.63504 Alpha virt. eigenvalues -- 0.69710 0.70311 0.79230 0.79249 0.86546 Alpha virt. eigenvalues -- 0.92407 0.92629 0.94239 0.94570 0.96346 Alpha virt. eigenvalues -- 1.27644 1.27811 1.56060 1.81606 1.81658 Alpha virt. eigenvalues -- 1.88005 1.88079 1.89152 2.01348 2.10625 Alpha virt. eigenvalues -- 2.28555 2.28711 2.49250 2.49367 2.50983 Alpha virt. eigenvalues -- 2.51129 2.78188 4.09608 4.39062 4.39229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045892 0.284079 0.286669 0.386621 0.386622 -0.022697 2 C 0.284079 5.059675 0.283893 -0.023229 -0.023229 0.383705 3 C 0.286669 0.283893 5.046809 -0.022951 -0.022952 -0.022718 4 H 0.386621 -0.023229 -0.022951 0.544839 -0.031737 0.002253 5 H 0.386622 -0.023229 -0.022952 -0.031737 0.544838 -0.005777 6 H -0.022697 0.383705 -0.022718 0.002253 -0.005777 0.559082 7 H -0.022696 0.383705 -0.022719 -0.005777 0.002253 -0.034025 8 H -0.022917 -0.023216 0.386442 -0.005595 0.002176 0.002259 9 H -0.022917 -0.023216 0.386442 0.002176 -0.005595 -0.005791 7 8 9 1 C -0.022696 -0.022917 -0.022917 2 C 0.383705 -0.023216 -0.023216 3 C -0.022719 0.386442 0.386442 4 H -0.005777 -0.005595 0.002176 5 H 0.002253 0.002176 -0.005595 6 H -0.034025 0.002259 -0.005791 7 H 0.559081 -0.005791 0.002259 8 H -0.005791 0.545764 -0.031883 9 H 0.002259 -0.031883 0.545764 Mulliken atomic charges: 1 1 C -0.298655 2 C -0.302168 3 C -0.298915 4 H 0.153399 5 H 0.153400 6 H 0.143709 7 H 0.143710 8 H 0.152760 9 H 0.152761 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008143 2 C -0.014749 3 C 0.006606 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.031081 2 C 0.026165 3 C 0.030752 4 H -0.011457 5 H -0.011457 6 H -0.020483 7 H -0.020482 8 H -0.012059 9 H -0.012059 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008166 2 C -0.014800 3 C 0.006634 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1439 Y= 0.0001 Z= 0.0000 Tot= 0.1439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3735 YY= -20.2544 ZZ= -18.2110 XY= -0.0111 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7605 YY= -0.6415 ZZ= 1.4020 XY= -0.0111 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7221 YYY= 0.3946 ZZZ= 0.0000 XYY= 2.3309 XXY= -0.3944 XXZ= 0.0000 XZZ= 0.1504 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.8246 YYYY= -85.1491 ZZZZ= -38.7488 XXXY= -0.0436 XXXZ= 0.0000 YYYX= -0.0172 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.3993 XXZZ= -18.8352 YYZZ= -18.6400 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0176 N-N= 7.559355291687D+01 E-N=-4.232491855325D+02 KE= 1.166694607331D+02 Exact polarizability: 29.911 0.011 29.785 0.000 0.000 29.081 Approx polarizability: 39.122 0.012 38.983 0.000 0.000 38.764 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445981 -0.000467865 -0.000000686 2 6 -0.000988865 -0.000002838 0.000000782 3 6 0.000449989 0.000496272 -0.000000486 4 1 -0.000044751 0.000278768 -0.000006405 5 1 -0.000044992 0.000277868 0.000006946 6 1 0.000099857 -0.000025446 0.000271619 7 1 0.000099501 -0.000025901 -0.000272226 8 1 -0.000008536 -0.000265688 -0.000031581 9 1 -0.000008183 -0.000265172 0.000032037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988865 RMS 0.000292854 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 75.5935529169 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= 1993752. SCF Done: E(RB+HF-LYP) = -117.895253955 A.U. after 8 cycles Convg = 0.2284D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18292 -10.18156 -10.18042 -0.84190 -0.59283 Alpha occ. eigenvalues -- -0.59096 -0.48693 -0.46109 -0.35996 -0.35757 Alpha occ. eigenvalues -- -0.28824 -0.28747 Alpha virt. eigenvalues -- 0.10567 0.10961 0.15456 0.15628 0.15774 Alpha virt. eigenvalues -- 0.22992 0.23427 0.26239 0.26310 0.47868 Alpha virt. eigenvalues -- 0.54671 0.56393 0.56497 0.63501 0.63505 Alpha virt. eigenvalues -- 0.69710 0.70311 0.79217 0.79263 0.86546 Alpha virt. eigenvalues -- 0.92404 0.92632 0.94249 0.94558 0.96347 Alpha virt. eigenvalues -- 1.27649 1.27806 1.56060 1.81589 1.81674 Alpha virt. eigenvalues -- 1.88009 1.88075 1.89152 2.01348 2.10625 Alpha virt. eigenvalues -- 2.28558 2.28708 2.49252 2.49365 2.50975 Alpha virt. eigenvalues -- 2.51137 2.78188 4.09608 4.39064 4.39228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043489 0.286456 0.284724 0.387121 0.387121 -0.022792 2 C 0.286456 5.050084 0.283461 -0.023050 -0.023050 0.385726 3 C 0.284724 0.283461 5.058794 -0.023261 -0.023262 -0.023144 4 H 0.387121 -0.023050 -0.023261 0.542280 -0.031328 0.002180 5 H 0.387121 -0.023050 -0.023262 -0.031328 0.542280 -0.005602 6 H -0.022792 0.385726 -0.023144 0.002180 -0.005602 0.549305 7 H -0.022792 0.385726 -0.023145 -0.005602 0.002180 -0.032456 8 H -0.022670 -0.022810 0.383922 -0.005733 0.002234 0.002275 9 H -0.022670 -0.022810 0.383922 0.002234 -0.005733 -0.005828 7 8 9 1 C -0.022792 -0.022670 -0.022670 2 C 0.385726 -0.022810 -0.022810 3 C -0.023145 0.383922 0.383922 4 H -0.005602 -0.005733 0.002234 5 H 0.002180 0.002234 -0.005733 6 H -0.032456 0.002275 -0.005828 7 H 0.549304 -0.005828 0.002275 8 H -0.005828 0.558104 -0.033862 9 H 0.002275 -0.033862 0.558104 Mulliken atomic charges: 1 1 C -0.297988 2 C -0.299733 3 C -0.302011 4 H 0.155160 5 H 0.155160 6 H 0.150338 7 H 0.150338 8 H 0.144368 9 H 0.144368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012331 2 C 0.000943 3 C -0.013275 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.032012 2 C 0.029536 3 C 0.026456 4 H -0.009817 5 H -0.009818 6 H -0.014297 7 H -0.014297 8 H -0.019888 9 H -0.019888 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012377 2 C 0.000942 3 C -0.013319 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1433 Z= 0.0000 Tot= 0.1433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3013 YY= -20.3266 ZZ= -18.2110 XY= -0.0608 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6883 YY= -0.7137 ZZ= 1.4020 XY= -0.0608 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1782 YYY= -0.0603 ZZZ= 0.0000 XYY= 2.1788 XXY= -0.5460 XXZ= 0.0000 XZZ= 0.0002 YZZ= -0.1492 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.3692 YYYY= -85.4875 ZZZZ= -38.7488 XXXY= -0.0958 XXXZ= 0.0000 YYYX= -0.2378 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4578 XXZZ= -18.7194 YYZZ= -18.7558 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0973 N-N= 7.559355291687D+01 E-N=-4.232491836650D+02 KE= 1.166694612102D+02 Exact polarizability: 29.839 0.061 29.857 0.000 0.000 29.081 Approx polarizability: 39.042 0.066 39.063 0.000 0.000 38.764 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215410 -0.000544487 -0.000000690 2 6 -0.000733103 -0.000138039 0.000000784 3 6 0.000512587 0.000811655 -0.000000484 4 1 -0.000235708 0.000187198 0.000040478 5 1 -0.000235949 0.000186296 -0.000039934 6 1 0.000237564 -0.000158177 0.000088324 7 1 0.000237205 -0.000158635 -0.000088934 8 1 0.000000821 -0.000093161 -0.000261789 9 1 0.000001173 -0.000092647 0.000262245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811655 RMS 0.000294283 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 75.5935529169 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= 1993752. SCF Done: E(RB+HF-LYP) = -117.895254030 A.U. after 8 cycles Convg = 0.2266D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18285 -10.18173 -10.18033 -0.84190 -0.59283 Alpha occ. eigenvalues -- -0.59096 -0.48693 -0.46109 -0.35996 -0.35758 Alpha occ. eigenvalues -- -0.28825 -0.28747 Alpha virt. eigenvalues -- 0.10567 0.10961 0.15450 0.15633 0.15774 Alpha virt. eigenvalues -- 0.22991 0.23429 0.26241 0.26309 0.47868 Alpha virt. eigenvalues -- 0.54671 0.56392 0.56497 0.63501 0.63505 Alpha virt. eigenvalues -- 0.69710 0.70311 0.79220 0.79260 0.86546 Alpha virt. eigenvalues -- 0.92402 0.92634 0.94252 0.94555 0.96348 Alpha virt. eigenvalues -- 1.27647 1.27808 1.56060 1.81596 1.81668 Alpha virt. eigenvalues -- 1.88009 1.88075 1.89152 2.01348 2.10625 Alpha virt. eigenvalues -- 2.28558 2.28708 2.49251 2.49366 2.50980 Alpha virt. eigenvalues -- 2.51132 2.78188 4.09608 4.39062 4.39230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058207 0.283398 0.284929 0.384034 0.384034 -0.023115 2 C 0.283398 5.051142 0.286315 -0.022843 -0.022843 0.385505 3 C 0.284929 0.286315 5.043019 -0.022666 -0.022666 -0.022764 4 H 0.384034 -0.022843 -0.022666 0.557560 -0.033777 0.002278 5 H 0.384034 -0.022843 -0.022666 -0.033777 0.557560 -0.005835 6 H -0.023115 0.385505 -0.022764 0.002278 -0.005835 0.550396 7 H -0.023115 0.385505 -0.022764 -0.005835 0.002278 -0.032630 8 H -0.023258 -0.023083 0.387230 -0.005717 0.002228 0.002183 9 H -0.023258 -0.023083 0.387230 0.002228 -0.005718 -0.005611 7 8 9 1 C -0.023115 -0.023258 -0.023258 2 C 0.385505 -0.023083 -0.023083 3 C -0.022764 0.387230 0.387230 4 H -0.005835 -0.005717 0.002228 5 H 0.002278 0.002228 -0.005718 6 H -0.032630 0.002183 -0.005611 7 H 0.550395 -0.005611 0.002183 8 H -0.005611 0.541732 -0.031238 9 H 0.002183 -0.031238 0.541732 Mulliken atomic charges: 1 1 C -0.301856 2 C -0.300014 3 C -0.297863 4 H 0.144739 5 H 0.144739 6 H 0.149594 7 H 0.149594 8 H 0.155534 9 H 0.155534 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012378 2 C -0.000826 3 C 0.013204 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.026638 2 C 0.029146 3 C 0.032219 4 H -0.019535 5 H -0.019535 6 H -0.014991 7 H -0.014990 8 H -0.009476 9 H -0.009476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012432 2 C -0.000835 3 C 0.013268 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1434 Z= 0.0000 Tot= 0.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3233 YY= -20.3046 ZZ= -18.2110 XY= 0.0607 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7103 YY= -0.6917 ZZ= 1.4020 XY= 0.0607 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1783 YYY= 0.8489 ZZZ= 0.0000 XYY= 2.1788 XXY= -0.2429 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.1496 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4641 YYYY= -85.3409 ZZZZ= -38.7488 XXXY= 0.0949 XXXZ= 0.0000 YYYX= 0.2378 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4836 XXZZ= -18.7547 YYZZ= -18.7206 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0974 N-N= 7.559355291687D+01 E-N=-4.232491836949D+02 KE= 1.166694613449D+02 Exact polarizability: 29.861 -0.061 29.835 0.000 0.000 29.081 Approx polarizability: 39.067 -0.066 39.039 0.000 0.000 38.764 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570588 -0.000767945 -0.000000684 2 6 -0.000779473 0.000174848 0.000000782 3 6 0.000203870 0.000508252 -0.000000488 4 1 0.000006822 0.000119247 -0.000243336 5 1 0.000006583 0.000118351 0.000243877 6 1 0.000206242 0.000139123 0.000108609 7 1 0.000205884 0.000138668 -0.000109218 8 1 -0.000210435 -0.000215530 0.000042338 9 1 -0.000210082 -0.000215013 -0.000041880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779473 RMS 0.000293903 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 75.5935529322 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= 1993752. SCF Done: E(RB+HF-LYP) = -117.895252625 A.U. after 7 cycles Convg = 0.1700D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18189 -10.18152 -10.18150 -0.84190 -0.59191 Alpha occ. eigenvalues -- -0.59188 -0.48694 -0.46108 -0.35879 -0.35877 Alpha occ. eigenvalues -- -0.28787 -0.28785 Alpha virt. eigenvalues -- 0.10445 0.11103 0.15596 0.15600 0.15631 Alpha virt. eigenvalues -- 0.23211 0.23213 0.26278 0.26280 0.47869 Alpha virt. eigenvalues -- 0.54671 0.56443 0.56448 0.63499 0.63503 Alpha virt. eigenvalues -- 0.69709 0.70308 0.79231 0.79251 0.86545 Alpha virt. eigenvalues -- 0.92498 0.92500 0.94431 0.94433 0.96328 Alpha virt. eigenvalues -- 1.27723 1.27731 1.56060 1.81620 1.81644 Alpha virt. eigenvalues -- 1.88038 1.88046 1.89152 2.01347 2.10625 Alpha virt. eigenvalues -- 2.28630 2.28636 2.49306 2.49310 2.51050 Alpha virt. eigenvalues -- 2.51061 2.78188 4.09608 4.39144 4.39147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050678 0.284972 0.284982 0.386861 0.384254 -0.023494 2 C 0.284972 5.050627 0.284947 -0.022413 -0.023491 0.384247 3 C 0.284982 0.284947 5.050709 -0.022429 -0.023508 -0.023494 4 H 0.386861 -0.022413 -0.022429 0.539849 -0.032538 0.002229 5 H 0.384254 -0.023491 -0.023508 -0.032538 0.560050 -0.005907 6 H -0.023494 0.384247 -0.023494 0.002229 -0.005907 0.560045 7 H -0.022415 0.386854 -0.022416 -0.005535 0.002229 -0.032541 8 H -0.022431 -0.022413 0.386866 -0.005541 0.002231 0.002229 9 H -0.023509 -0.023492 0.384259 0.002231 -0.005914 -0.005908 7 8 9 1 C -0.022415 -0.022431 -0.023509 2 C 0.386854 -0.022413 -0.023492 3 C -0.022416 0.386866 0.384259 4 H -0.005535 -0.005541 0.002231 5 H 0.002229 0.002231 -0.005914 6 H -0.032541 0.002229 -0.005908 7 H 0.539845 -0.005536 0.002229 8 H -0.005536 0.539838 -0.032534 9 H 0.002229 -0.032534 0.560039 Mulliken atomic charges: 1 1 C -0.299898 2 C -0.299838 3 C -0.299915 4 H 0.157286 5 H 0.142595 6 H 0.142595 7 H 0.157286 8 H 0.157290 9 H 0.142599 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000017 2 C 0.000043 3 C -0.000026 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029346 2 C 0.029387 3 C 0.029355 4 H -0.009245 5 H -0.020125 6 H -0.020111 7 H -0.009231 8 H -0.009248 9 H -0.020128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000024 2 C 0.000045 3 C -0.000021 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= -0.1397 Tot= 0.1397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3125 YY= -20.3154 ZZ= -18.2114 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6994 YY= -0.7023 ZZ= 1.4017 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1773 YYY= 0.3944 ZZZ= -0.3227 XYY= 2.1789 XXY= -0.3944 XXZ= -0.2022 XZZ= 0.0006 YZZ= 0.0003 YYZ= -0.2021 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4184 YYYY= -85.4126 ZZZZ= -38.7509 XXXY= -0.0005 XXXZ= 0.1160 YYYX= 0.0000 YYYZ= -0.0210 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4707 XXZZ= -18.7383 YYZZ= -18.7386 XXYZ= 0.0210 YYXZ= -0.1160 ZZXY= 0.0000 N-N= 7.559355293216D+01 E-N=-4.232491264034D+02 KE= 1.166694568867D+02 Exact polarizability: 29.850 0.000 29.846 0.000 0.000 29.081 Approx polarizability: 39.055 0.000 39.050 0.000 0.000 38.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394517 -0.000643648 -0.000238157 2 6 -0.000750316 0.000019829 -0.000236486 3 6 0.000360044 0.000647645 -0.000238027 4 1 -0.000169081 0.000238157 0.000012617 5 1 -0.000060506 0.000072693 0.000225382 6 1 0.000119629 -0.000015507 0.000224245 7 1 0.000315935 -0.000004149 0.000012526 8 1 -0.000149445 -0.000245881 0.000004672 9 1 -0.000060775 -0.000069139 0.000233229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750316 RMS 0.000292333 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.5935529169 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 75.5935529016 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= 1993752. SCF Done: E(RB+HF-LYP) = -117.895252627 A.U. after 7 cycles Convg = 0.1700D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 29.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18189 -10.18152 -10.18150 -0.84190 -0.59191 Alpha occ. eigenvalues -- -0.59188 -0.48694 -0.46108 -0.35879 -0.35877 Alpha occ. eigenvalues -- -0.28787 -0.28785 Alpha virt. eigenvalues -- 0.10445 0.11103 0.15596 0.15600 0.15631 Alpha virt. eigenvalues -- 0.23211 0.23213 0.26278 0.26280 0.47869 Alpha virt. eigenvalues -- 0.54671 0.56443 0.56448 0.63499 0.63503 Alpha virt. eigenvalues -- 0.69709 0.70308 0.79231 0.79251 0.86545 Alpha virt. eigenvalues -- 0.92498 0.92500 0.94431 0.94433 0.96328 Alpha virt. eigenvalues -- 1.27723 1.27731 1.56060 1.81620 1.81644 Alpha virt. eigenvalues -- 1.88038 1.88046 1.89152 2.01347 2.10625 Alpha virt. eigenvalues -- 2.28630 2.28636 2.49306 2.49310 2.51050 Alpha virt. eigenvalues -- 2.51061 2.78188 4.09608 4.39144 4.39147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050678 0.284972 0.284982 0.384254 0.386861 -0.022415 2 C 0.284972 5.050627 0.284947 -0.023491 -0.022412 0.386853 3 C 0.284982 0.284947 5.050709 -0.023508 -0.022430 -0.022416 4 H 0.384254 -0.023491 -0.023508 0.560050 -0.032538 0.002229 5 H 0.386861 -0.022412 -0.022430 -0.032538 0.539849 -0.005535 6 H -0.022415 0.386853 -0.022416 0.002229 -0.005535 0.539846 7 H -0.023494 0.384247 -0.023495 -0.005907 0.002229 -0.032541 8 H -0.023509 -0.023492 0.384259 -0.005914 0.002231 0.002229 9 H -0.022431 -0.022413 0.386866 0.002231 -0.005541 -0.005536 7 8 9 1 C -0.023494 -0.023509 -0.022431 2 C 0.384247 -0.023492 -0.022413 3 C -0.023495 0.384259 0.386866 4 H -0.005907 -0.005914 0.002231 5 H 0.002229 0.002231 -0.005541 6 H -0.032541 0.002229 -0.005536 7 H 0.560045 -0.005908 0.002229 8 H -0.005908 0.560039 -0.032534 9 H 0.002229 -0.032534 0.539838 Mulliken atomic charges: 1 1 C -0.299898 2 C -0.299838 3 C -0.299915 4 H 0.142595 5 H 0.157287 6 H 0.157286 7 H 0.142595 8 H 0.142599 9 H 0.157290 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000017 2 C 0.000043 3 C -0.000026 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.029346 2 C 0.029387 3 C 0.029355 4 H -0.020125 5 H -0.009245 6 H -0.009231 7 H -0.020111 8 H -0.020128 9 H -0.009248 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000024 2 C 0.000045 3 C -0.000021 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 156.1846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= 0.1397 Tot= 0.1397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3125 YY= -20.3154 ZZ= -18.2114 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6994 YY= -0.7023 ZZ= 1.4017 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1773 YYY= 0.3944 ZZZ= 0.3227 XYY= 2.1789 XXY= -0.3944 XXZ= 0.2022 XZZ= 0.0006 YZZ= 0.0003 YYZ= 0.2021 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.4184 YYYY= -85.4127 ZZZZ= -38.7509 XXXY= -0.0005 XXXZ= -0.1160 YYYX= 0.0000 YYYZ= 0.0210 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4707 XXZZ= -18.7383 YYZZ= -18.7386 XXYZ= -0.0210 YYXZ= 0.1160 ZZXY= 0.0000 N-N= 7.559355290159D+01 E-N=-4.232491263713D+02 KE= 1.166694568881D+02 Exact polarizability: 29.850 0.000 29.846 0.000 0.000 29.081 Approx polarizability: 39.055 0.000 39.050 0.000 0.000 38.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394521 -0.000643640 0.000236783 2 6 -0.000750320 0.000019826 0.000238052 3 6 0.000360044 0.000647640 0.000237054 4 1 -0.000060268 0.000073588 -0.000224837 5 1 -0.000169322 0.000237254 -0.000012075 6 1 0.000316295 -0.000003691 -0.000013135 7 1 0.000119272 -0.000015962 -0.000224854 8 1 -0.000061128 -0.000069652 -0.000232770 9 1 -0.000149093 -0.000245363 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750320 RMS 0.000292276 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= 2.0758519654D-07 Isotropic polarizability= 29.59 Bohr**3. 1 2 3 1 0.298496D+02 2 -0.115229D-03 0.298456D+02 3 0.693095D-05 0.000000D+00 0.290802D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9290017080D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 16 D= 1.6502826024D-04 Max difference in off-diagonal hyperpolarizabilities= 1.7953826362D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.323430D+02 K= 2 block: 1 2 1 -0.585984D+01 2 0.323421D+02 0.585721D+01 K= 3 block: 1 2 3 1 0.295096D-03 2 0.607056D-04 -0.567693D-03 3 0.119623D-01 0.179037D-02 0.176734D-03 Full mass-weighted force constant matrix: Low frequencies --- -32.0815 0.0002 0.0005 0.0011 6.9439 8.3273 Low frequencies --- 741.2042 742.9318 866.7631 Diagonal vibrational polarizability: 0.8461679 0.8480794 0.1259599 Diagonal vibrational hyperpolarizability: 13.9577131 -2.5219735 -0.0000280 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 -- 741.2028 742.9312 866.7629 Red. masses -- 1.0226 1.0227 1.0450 Frc consts -- 0.3310 0.3326 0.4626 IR Inten -- 0.0000 0.0000 0.4993 Raman Activ -- 2.8313 2.8272 0.0002 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 3 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 4 1 0.14 -0.29 0.18 -0.38 -0.22 -0.02 -0.19 0.30 -0.20 5 1 -0.14 0.29 0.18 0.38 0.22 -0.02 0.19 -0.30 -0.20 6 1 -0.17 -0.37 -0.11 -0.28 0.24 -0.15 -0.35 -0.02 -0.20 7 1 0.17 0.37 -0.11 0.28 -0.24 -0.15 0.35 0.02 -0.20 8 1 -0.42 0.06 -0.08 -0.04 0.34 0.16 -0.16 -0.32 -0.20 9 1 0.42 -0.06 -0.08 0.04 -0.34 0.16 0.16 0.32 -0.20 4 5 6 A A A Frequencies -- 895.4078 896.0473 1070.6991 Red. masses -- 3.3256 3.3222 1.3197 Frc consts -- 1.5709 1.5716 0.8913 IR Inten -- 16.9766 16.9733 8.2816 Raman Activ -- 14.5320 14.5325 0.0256 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.22 0.00 0.19 0.15 0.00 0.05 -0.01 0.00 2 6 -0.11 -0.23 0.00 -0.26 0.09 0.00 0.00 0.13 0.00 3 6 0.25 0.05 0.00 0.02 -0.27 0.00 -0.09 0.02 0.00 4 1 -0.16 0.18 0.03 0.37 0.26 0.00 -0.11 -0.08 -0.02 5 1 -0.16 0.18 -0.03 0.37 0.26 0.00 -0.11 -0.08 0.02 6 1 -0.08 -0.41 0.01 -0.23 0.18 0.03 0.03 -0.56 -0.01 7 1 -0.08 -0.41 -0.01 -0.23 0.18 -0.03 0.03 -0.56 0.01 8 1 0.40 -0.05 -0.02 0.14 -0.29 0.02 0.34 -0.18 0.01 9 1 0.40 -0.05 0.02 0.14 -0.29 -0.02 0.34 -0.18 -0.01 7 8 9 A A A Frequencies -- 1071.8704 1092.7030 1162.9213 Red. masses -- 1.3198 1.4295 1.0078 Frc consts -- 0.8934 1.0056 0.8031 IR Inten -- 8.2686 0.0137 0.0000 Raman Activ -- 0.0242 0.0001 0.0006 Depolar (P) -- 0.7500 0.5616 0.7500 Depolar (U) -- 0.8571 0.7192 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 -0.01 0.11 0.00 0.00 0.00 0.00 3 6 0.07 -0.07 0.00 0.10 -0.05 0.00 0.00 0.00 0.00 4 1 -0.45 -0.30 0.00 0.35 0.23 0.00 0.34 0.22 0.00 5 1 -0.45 -0.30 0.00 0.35 0.23 0.00 -0.34 -0.22 0.00 6 1 0.00 -0.15 0.02 0.02 -0.38 0.00 -0.02 0.41 0.00 7 1 0.00 -0.15 -0.02 0.02 -0.38 0.00 0.02 -0.41 0.00 8 1 -0.37 0.18 0.01 -0.37 0.18 0.00 -0.36 0.18 0.00 9 1 -0.37 0.18 -0.01 -0.37 0.18 0.00 0.36 -0.18 0.00 10 11 12 A A A Frequencies -- 1225.1977 1225.6899 1229.2978 Red. masses -- 1.4486 1.4491 2.6642 Frc consts -- 1.2812 1.2826 2.3721 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 11.5702 11.5477 27.7172 Depolar (P) -- 0.7500 0.7500 0.0927 Depolar (U) -- 0.8571 0.8571 0.1697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.16 -0.12 0.19 0.00 2 6 0.00 0.00 0.16 0.00 0.00 -0.04 0.22 0.01 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.12 -0.10 -0.20 0.00 4 1 0.38 0.11 0.03 -0.11 0.38 -0.08 -0.20 0.31 -0.07 5 1 -0.38 -0.11 0.03 0.11 -0.38 -0.08 -0.20 0.31 0.07 6 1 -0.38 -0.11 -0.08 0.11 -0.37 0.02 0.37 0.02 0.07 7 1 0.38 0.11 -0.08 -0.11 0.37 0.02 0.37 0.02 -0.07 8 1 0.38 0.12 0.06 -0.11 0.38 0.06 -0.17 -0.33 -0.07 9 1 -0.38 -0.12 0.06 0.11 -0.38 0.06 -0.17 -0.33 0.07 13 14 15 A A A Frequencies -- 1499.5264 1500.3799 1548.5640 Red. masses -- 1.0881 1.0881 1.3297 Frc consts -- 1.4416 1.4432 1.8787 IR Inten -- 0.3152 0.3183 0.0000 Raman Activ -- 9.5738 9.5743 6.0760 Depolar (P) -- 0.7500 0.7500 0.7147 Depolar (U) -- 0.8571 0.8571 0.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 0.05 0.00 0.05 -0.08 0.00 2 6 0.07 0.00 0.00 0.00 0.01 0.00 -0.10 -0.01 0.00 3 6 0.02 0.02 0.00 0.02 0.06 0.00 0.04 0.09 0.00 4 1 -0.14 0.20 -0.17 0.21 -0.34 0.28 -0.17 0.26 -0.26 5 1 -0.14 0.20 0.17 0.21 -0.34 -0.28 -0.17 0.26 0.26 6 1 -0.47 -0.03 -0.33 -0.01 -0.01 -0.01 0.30 0.02 0.25 7 1 -0.47 -0.03 0.33 -0.01 -0.01 0.01 0.30 0.02 -0.25 8 1 -0.11 -0.19 -0.16 -0.18 -0.37 -0.29 -0.14 -0.28 -0.26 9 1 -0.11 -0.19 0.16 -0.18 -0.37 0.29 -0.14 -0.28 0.26 16 17 18 A A A Frequencies -- 3144.4424 3144.8853 3152.3235 Red. masses -- 1.0508 1.0508 1.0633 Frc consts -- 6.1216 6.1233 6.2257 IR Inten -- 29.2748 29.3180 0.0348 Raman Activ -- 20.7744 20.5597 238.6362 Depolar (P) -- 0.7344 0.7497 0.0404 Depolar (U) -- 0.8468 0.8569 0.0777 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 0.02 -0.03 0.00 2 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.01 0.02 0.00 0.02 0.04 0.00 0.02 0.04 0.00 4 1 -0.08 0.12 0.23 0.15 -0.22 -0.43 -0.12 0.18 0.35 5 1 -0.08 0.12 -0.23 0.15 -0.22 0.43 -0.12 0.18 -0.35 6 1 -0.31 -0.02 0.50 0.00 0.00 -0.01 0.20 0.01 -0.33 7 1 -0.31 -0.02 -0.50 0.00 0.00 0.01 0.20 0.01 0.33 8 1 -0.07 -0.13 0.24 -0.12 -0.23 0.42 -0.10 -0.19 0.36 9 1 -0.07 -0.13 -0.24 -0.12 -0.23 -0.42 -0.10 -0.19 -0.36 19 20 21 A A A Frequencies -- 3216.0098 3216.3729 3236.7633 Red. masses -- 1.1197 1.1197 1.1150 Frc consts -- 6.8233 6.8245 6.8827 IR Inten -- 0.0038 0.0007 42.0691 Raman Activ -- 96.1291 96.0727 0.0110 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 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 2 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.06 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 4 1 -0.09 0.14 0.25 -0.15 0.22 0.41 0.12 -0.19 -0.34 5 1 0.09 -0.14 0.25 0.15 -0.22 0.41 -0.12 0.19 -0.34 6 1 0.31 0.02 -0.49 -0.01 0.00 0.01 0.22 0.01 -0.33 7 1 -0.31 -0.02 -0.49 0.01 0.00 0.01 -0.22 -0.01 -0.33 8 1 -0.06 -0.13 0.23 0.12 0.24 -0.42 0.10 0.20 -0.34 9 1 0.06 0.13 0.23 -0.12 -0.24 -0.42 -0.10 -0.20 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 89.77318 89.78730 143.77791 X 0.99965 -0.02646 0.00000 Y 0.02646 0.99965 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.96481 0.96466 0.60241 Rotational constants (GHZ): 20.10334 20.10018 12.55228 Zero-point vibrational energy 214610.0 (Joules/Mol) 51.29303 (Kcal/Mol) Vibrational temperatures: 1066.42 1068.91 1247.08 1288.29 1289.21 (Kelvin) 1540.50 1542.18 1572.15 1673.18 1762.78 1763.49 1768.68 2157.48 2158.71 2228.04 4524.15 4524.78 4535.48 4627.12 4627.64 4656.97 Zero-point correction= 0.081741 (Hartree/Particle) Thermal correction to Energy= 0.085098 Thermal correction to Enthalpy= 0.086042 Thermal correction to Gibbs Free Energy= 0.057452 Sum of electronic and zero-point Energies= -117.813460 Sum of electronic and thermal Energies= -117.810103 Sum of electronic and thermal Enthalpies= -117.809159 Sum of electronic and thermal Free Energies= -117.837749 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.400 10.928 60.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 21.677 Vibrational 51.622 4.966 1.360 Q Log10(Q) Ln(Q) Total Bot 0.374870D-26 -26.426119 -60.848387 Total V=0 0.148557D+12 11.171892 25.724232 Vib (Bot) 0.287046D-37 -37.542049 -86.443762 Vib (V=0) 0.113753D+01 0.055962 0.128857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.121863D+05 4.085873 9.408071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401845 0.000000685 -0.000645477 2 6 -0.000320654 -0.000000777 0.000684619 3 6 0.000745713 0.000000482 -0.000032270 4 1 0.000089924 0.000098042 0.000175449 5 1 0.000089011 -0.000098584 0.000175262 6 1 0.000090747 -0.000097484 -0.000202389 7 1 0.000090180 0.000098090 -0.000202274 8 1 -0.000191847 0.000105981 0.000023581 9 1 -0.000191229 -0.000106436 0.000023498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745713 RMS 0.000273389 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000402( 1) 0.000001( 10) -0.000645( 19) 2 C -0.000321( 2) -0.000001( 11) 0.000685( 20) 3 C 0.000746( 3) 0.000000( 12) -0.000032( 21) 4 H 0.000090( 4) 0.000098( 13) 0.000175( 22) 5 H 0.000089( 5) -0.000099( 14) 0.000175( 23) 6 H 0.000091( 6) -0.000097( 15) -0.000202( 24) 7 H 0.000090( 7) 0.000098( 16) -0.000202( 25) 8 H -0.000192( 8) 0.000106( 17) 0.000024( 26) 9 H -0.000191( 9) -0.000106( 18) 0.000023( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000745713 RMS 0.000273389 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 --- 0.02139 0.02149 0.03323 0.04692 0.04701 Eigenvalues --- 0.05158 0.07783 0.12295 0.12308 0.12886 Eigenvalues --- 0.12894 0.17381 0.27840 0.28154 0.28191 Eigenvalues --- 0.67164 0.67214 0.72993 0.90544 0.90552 Eigenvalues --- 1.09780 Angle between quadratic step and forces= 56.81 degrees. Linear search not attempted -- first point. TrRot= 0.000044 0.000000 -0.000017 0.000000 0.000022 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.82266 -0.00040 0.00000 -0.00042 -0.00040 -0.82307 Y1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z1 -1.42491 -0.00065 0.00000 -0.00054 -0.00054 -1.42545 X2 -0.82278 -0.00032 0.00000 -0.00006 0.00002 -0.82276 Y2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z2 1.42501 0.00068 0.00000 0.00059 0.00059 1.42560 X3 1.64535 0.00075 0.00000 0.00075 0.00079 1.64615 Y3 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z3 0.00005 -0.00003 0.00000 -0.00015 -0.00020 -0.00015 X4 -1.38344 0.00009 0.00000 0.00063 0.00063 -1.38282 Y4 1.72007 0.00010 0.00000 0.00145 0.00145 1.72152 Z4 -2.39691 0.00018 0.00000 0.00182 0.00184 -2.39508 X5 -1.38344 0.00009 0.00000 0.00061 0.00060 -1.38284 Y5 -1.72009 -0.00010 0.00000 -0.00145 -0.00145 -1.72154 Z5 -2.39689 0.00018 0.00000 0.00182 0.00184 -2.39505 X6 -1.38371 0.00009 0.00000 0.00084 0.00093 -1.38277 Y6 -1.72007 -0.00010 0.00000 -0.00153 -0.00153 -1.72160 Z6 2.39693 -0.00020 0.00000 -0.00210 -0.00208 2.39485 X7 -1.38368 0.00009 0.00000 0.00083 0.00093 -1.38275 Y7 1.72011 0.00010 0.00000 0.00153 0.00153 1.72164 Z7 2.39691 -0.00020 0.00000 -0.00210 -0.00209 2.39482 X8 2.76742 -0.00019 0.00000 -0.00180 -0.00175 2.76566 Y8 1.72010 0.00011 0.00000 0.00146 0.00146 1.72156 Z8 -0.00047 0.00002 0.00000 0.00040 0.00032 -0.00015 X9 2.76739 -0.00019 0.00000 -0.00179 -0.00174 2.76564 Y9 -1.72013 -0.00011 0.00000 -0.00146 -0.00146 -1.72160 Z9 -0.00045 0.00002 0.00000 0.00040 0.00033 -0.00012 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.002085 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-2.426657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6|PCUSER|15-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclopropane||0,1|C,-0.4353337511,- 0.0000026946,-0.7540310051|C,-0.4353971705,0.0000075554,0.7540828559|C ,0.8706837371,-0.00000486,0.0000262309|H,-0.7320873067,0.9102221142,-1 .2683913734|H,-0.7320858166,-0.9102331389,-1.2683798101|H,-0.732226364 3,-0.9102193703,1.2684012625|H,-0.7322111055,0.9102449428,1.2683892224 |H,1.4644547775,0.9102371942,-0.0002487707|H,1.4644389227,-0.910256027 1,-0.000239021||Version=x86-Win32-G03RevB.04|State=1-A|HF=-117.8952007 |RMSD=9.000e-009|RMSF=2.734e-004|Dipole=0.0000873,-0.0000003,-0.000122 1|DipoleDeriv=0.032252,-0.0000025,-0.0886193,-0.0000019,0.1256994,-0.0 00001,-0.0885751,-0.0000008,-0.0699209,0.032382,0.0000024,0.0886358,0. 0000019,0.1255994,-0.0000022,0.0886175,-0.0000024,-0.0698809,-0.121114 2,0.0000025,-0.0001267,0.0000023,0.1257559,0.0000003,-0.000186,0.00000 04,0.083418,0.0443135,0.026067,-0.0603684,0.0449907,-0.0628433,0.07794 16,-0.0604125,0.0452422,-0.0255165,0.044314,-0.0260667,-0.0603676,-0.0 449915,-0.062845,-0.0779406,-0.0604119,-0.0452409,-0.0255151,0.0442964 ,-0.0260874,0.0603899,-0.0449867,-0.0628339,0.0779175,0.0603782,0.0451 609,-0.0254617,0.0442986,0.026086,0.060388,0.0449856,-0.0628363,-0.077 917,0.0603768,-0.0451606,-0.0254593,-0.0603723,-0.0521728,0.0000344,-0 .0899976,-0.0628468,0.0000025,0.0001071,0.0000487,0.0791682,-0.0603699 ,0.0521716,0.000034,0.0899973,-0.0628494,-0.0000013,0.000106,-0.000047 6,0.0791682|Polar=29.8462794,-0.0000067,29.0802446,-0.0015328,0.000011 8,29.8488649|PolarDeriv=-4.2670766,0.0000007,1.5283626,-2.7921032,0.00 00254,2.4883507,0.0000022,1.5557485,0.0000524,-0.0000096,2.6977522,-0. 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SHAKESPEARE Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 17:43:33 2010.