Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Ethaneselenol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.21806 0.00082 -1.73705 C 1.23439 0.00074 -0.21124 H 2.2422 0.00133 -2.12809 H 0.70574 0.88685 -2.12755 H 0.70661 -0.88567 -2.12766 H 1.72697 0.8924 0.18099 H 1.72804 -0.89038 0.18089 Se -0.63444 -0.0004 0.4649 H -0.25323 -0.00017 1.90456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218060 0.000819 -1.737052 2 6 0 1.234386 0.000740 -0.211237 3 1 0 2.242204 0.001333 -2.128088 4 1 0 0.705742 0.886850 -2.127553 5 1 0 0.706608 -0.885667 -2.127660 6 1 0 1.726972 0.892403 0.180992 7 1 0 1.728040 -0.890375 0.180893 8 34 0 -0.634441 -0.000404 0.464900 9 1 0 -0.253233 -0.000167 1.904556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525902 0.000000 3 H 1.096257 2.165644 0.000000 4 H 1.095450 2.176447 1.773374 0.000000 5 H 1.095452 2.176452 1.773365 1.772517 0.000000 6 H 2.175502 1.091581 2.528106 2.524346 3.087483 7 H 2.175505 1.091581 2.528023 3.087483 2.524434 8 Se 2.877561 1.987380 3.872813 3.050267 3.050159 9 H 3.927597 2.586425 4.742302 4.238436 4.238417 6 7 8 9 6 H 0.000000 7 H 1.782779 0.000000 8 Se 2.540468 2.540478 0.000000 9 H 2.772826 2.772892 1.489272 0.000000 Stoichiometry C2H6Se Framework group C1[X(C2H6Se)] 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 -2.087264 -0.379937 0.000008 2 6 0 -1.026678 0.717121 -0.000009 3 1 0 -3.090704 0.061523 -0.000110 4 1 0 -1.997575 -1.017435 0.886328 5 1 0 -1.997452 -1.017591 -0.886189 6 1 0 -1.101929 1.342674 0.891376 7 1 0 -1.101940 1.342663 -0.891402 8 34 0 0.778080 -0.115060 -0.000002 9 1 0 1.518516 1.177103 0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 26.4856527 3.7050062 3.3891662 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.944357125220 -0.717976110909 0.000015766189 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 -3.944357125220 -0.717976110909 0.000015766189 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 -3.944357125220 -0.717976110909 0.000015766189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.944357125220 -0.717976110909 0.000015766189 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.940139863041 1.355162032775 -0.000017712685 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 -1.940139863041 1.355162032775 -0.000017712685 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 -1.940139863041 1.355162032775 -0.000017712685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.940139863041 1.355162032775 -0.000017712685 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -5.840584579536 0.116261647104 -0.000207009492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -5.840584579536 0.116261647104 -0.000207009492 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -3.774869883952 -1.922674273898 1.674917108818 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 -3.774869883952 -1.922674273898 1.674917108818 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.774637911624 -1.922968836968 -1.674654796076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.774637911624 -1.922968836968 -1.674654796076 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -2.082343996681 2.537286249368 1.684457460240 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -2.082343996681 2.537286249368 1.684457460240 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 -2.082365730068 2.537264701960 -1.684505937369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 -2.082365730068 2.537264701960 -1.684505937369 0.1612777588D+00 0.1000000000D+01 Atom Se8 Shell 19 S 8 bf 41 - 41 1.470358979722 -0.217431987862 -0.000003890114 0.5606000000D+06 0.2107676947D-03 0.8401000000D+05 0.1628659459D-02 0.1903000000D+05 0.8459448838D-02 0.5419000000D+04 0.3360786696D-01 0.1792000000D+04 0.1079322204D+00 0.6595000000D+03 0.2727621380D+00 0.2620000000D+03 0.4152890014D+00 0.1086000000D+03 0.2983320915D+00 Atom Se8 Shell 20 S 2 bf 42 - 42 1.470358979722 -0.217431987862 -0.000003890114 0.3366000000D+02 0.3079889918D+00 0.1445000000D+02 0.7186892176D+00 Atom Se8 Shell 21 S 1 bf 43 - 43 1.470358979722 -0.217431987862 -0.000003890114 0.4378000000D+01 0.1000000000D+01 Atom Se8 Shell 22 S 1 bf 44 - 44 1.470358979722 -0.217431987862 -0.000003890114 0.1876000000D+01 0.1000000000D+01 Atom Se8 Shell 23 S 1 bf 45 - 45 1.470358979722 -0.217431987862 -0.000003890114 0.3592000000D+00 0.1000000000D+01 Atom Se8 Shell 24 S 1 bf 46 - 46 1.470358979722 -0.217431987862 -0.000003890114 0.1367000000D+00 0.1000000000D+01 Atom Se8 Shell 25 P 6 bf 47 - 49 1.470358979722 -0.217431987862 -0.000003890114 0.4114000000D+04 0.1462630664D-02 0.9804000000D+03 0.1231360004D-01 0.3107000000D+03 0.6471828161D-01 0.1142000000D+03 0.2233824559D+00 0.4626000000D+02 0.4063363001D+00 0.1987000000D+02 0.4511528037D+00 Atom Se8 Shell 26 P 3 bf 50 - 52 1.470358979722 -0.217431987862 -0.000003890114 0.8309000000D+01 0.2828528490D+00 0.3598000000D+01 0.5216481550D+00 0.1522000000D+01 0.2962794083D+00 Atom Se8 Shell 27 P 1 bf 53 - 55 1.470358979722 -0.217431987862 -0.000003890114 0.4032000000D+00 0.1000000000D+01 Atom Se8 Shell 28 P 1 bf 56 - 58 1.470358979722 -0.217431987862 -0.000003890114 0.1231000000D+00 0.1000000000D+01 Atom Se8 Shell 29 D 5 bf 59 - 64 1.470358979722 -0.217431987862 -0.000003890114 0.9403000000D+02 0.2394225186D-01 0.2679000000D+02 0.1419010730D+00 0.9336000000D+01 0.3710526789D+00 0.3383000000D+01 0.4843924907D+00 0.1145000000D+01 0.2690630961D+00 Atom Se8 Shell 30 D 1 bf 65 - 70 1.470358979722 -0.217431987862 -0.000003890114 0.3150000000D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 71 - 71 2.869578720879 2.224402568535 0.000137116737 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 72 - 72 2.869578720879 2.224402568535 0.000137116737 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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= 4187288. 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) = -2479.19971271 A.U. after 13 cycles Convg = 0.9494D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566509D+02 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= 3885905. 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. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 43.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -453.83686 -57.43919 -52.12304 -52.12188 -52.11907 Alpha occ. eigenvalues -- -10.21858 -10.18972 -7.69696 -5.74322 -5.73933 Alpha occ. eigenvalues -- -5.72923 -2.10059 -2.09991 -2.09146 -2.08837 Alpha occ. eigenvalues -- -2.08668 -0.78328 -0.68264 -0.59884 -0.45990 Alpha occ. eigenvalues -- -0.44335 -0.38960 -0.36552 -0.35575 -0.30929 Alpha occ. eigenvalues -- -0.21822 Alpha virt. eigenvalues -- 0.01210 0.05163 0.11072 0.14431 0.14476 Alpha virt. eigenvalues -- 0.16537 0.17825 0.21051 0.29749 0.40641 Alpha virt. eigenvalues -- 0.41712 0.43804 0.43831 0.44984 0.46889 Alpha virt. eigenvalues -- 0.54093 0.54692 0.57321 0.61634 0.66249 Alpha virt. eigenvalues -- 0.74496 0.79357 0.80373 0.86796 0.88770 Alpha virt. eigenvalues -- 0.94351 0.94685 0.95433 1.01577 1.14924 Alpha virt. eigenvalues -- 1.48143 1.52385 1.52836 1.58213 1.90739 Alpha virt. eigenvalues -- 1.96896 1.97799 2.17578 2.25481 2.30819 Alpha virt. eigenvalues -- 2.32106 2.57787 4.12413 4.35586 7.96117 Alpha virt. eigenvalues -- 70.32201 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -453.83686 -57.43919 -52.12304 -52.12188 -52.11907 1 1 C 1S 0.00002 0.00014 -0.00021 0.00007 0.00000 2 2S -0.00005 -0.00038 -0.00115 0.00024 0.00000 3 2PX 0.00005 0.00041 -0.00015 -0.00015 0.00000 4 2PY 0.00001 0.00012 0.00012 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 6 3S -0.00002 -0.00003 0.00625 -0.00291 0.00000 7 3PX 0.00046 0.00380 0.00494 -0.00009 0.00000 8 3PY 0.00044 0.00359 0.00083 -0.00055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 10 4XX 0.00011 0.00088 0.00018 0.00008 0.00000 11 4YY 0.00012 0.00091 -0.00045 0.00011 0.00000 12 4ZZ 0.00007 0.00053 -0.00018 0.00012 0.00000 13 4XY 0.00004 0.00032 0.00022 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00011 0.00048 -0.00023 0.00000 17 2S -0.00001 0.00001 0.00328 -0.00185 0.00000 18 2PX -0.00036 -0.00292 -0.00015 0.00039 0.00000 19 2PY 0.00017 0.00139 0.00001 -0.00026 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 21 3S -0.00051 -0.00409 -0.01129 0.00454 0.00000 22 3PX 0.00085 0.00701 -0.00145 -0.00042 0.00000 23 3PY -0.00014 -0.00108 0.00373 -0.00038 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 25 4XX 0.00000 -0.00016 -0.00116 0.00112 0.00000 26 4YY -0.00006 -0.00053 0.00013 -0.00026 0.00000 27 4ZZ 0.00001 0.00010 0.00130 -0.00062 0.00000 28 4XY -0.00004 -0.00021 0.00107 -0.00083 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 31 3 H 1S 0.00004 0.00032 0.00017 0.00009 0.00000 32 2S 0.00012 0.00098 0.00084 0.00067 0.00000 33 4 H 1S -0.00007 -0.00056 -0.00073 -0.00005 0.00021 34 2S 0.00048 0.00390 0.00048 0.00059 -0.00095 35 5 H 1S -0.00007 -0.00056 -0.00073 -0.00005 -0.00021 36 2S 0.00048 0.00390 0.00048 0.00059 0.00095 37 6 H 1S 0.00005 0.00038 0.00021 0.00007 0.00017 38 2S 0.00067 0.00547 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0.00002 0.00000 -0.00071 72 2S -0.07839 0.00002 0.00006 0.00000 -0.00157 51 52 53 54 55 51 8PY 2.37554 52 8PZ 0.00000 2.43882 53 9PX 0.00000 0.00000 0.37705 54 9PY -0.06511 0.00000 0.00000 0.43340 55 9PZ 0.00000 -0.10683 0.00000 0.00000 0.64492 56 10PX 0.00000 0.00000 0.15120 0.00000 0.00000 57 10PY -0.01884 0.00000 0.00000 0.18810 0.00000 58 10PZ 0.00000 -0.03972 0.00000 0.00000 0.43013 59 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S -0.00217 0.00000 0.01798 0.05464 0.00000 72 2S -0.00516 0.00000 0.02135 0.06991 0.00000 56 57 58 59 60 56 10PX 0.14385 57 10PY 0.00000 0.19592 58 10PZ 0.00000 0.00000 0.66484 59 11XX 0.00000 0.00000 0.00000 3.19311 60 11YY 0.00000 0.00000 0.00000 0.07736 3.19362 61 11ZZ 0.00000 0.00000 0.00000 0.07744 0.07730 62 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12XX 0.00000 0.00000 0.00000 0.07965 0.02042 66 12YY 0.00000 0.00000 0.00000 0.02007 0.07905 67 12ZZ 0.00000 0.00000 0.00000 0.02009 0.02030 68 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 9 H 1S 0.01598 0.05174 0.00000 0.00025 -0.00009 72 2S 0.02129 0.07760 0.00000 0.00292 -0.00098 61 62 63 64 65 61 11ZZ 3.19575 62 11XY 0.00000 1.97542 63 11XZ 0.00000 0.00000 1.97455 64 11YZ 0.00000 0.00000 0.00000 1.97476 65 12XX 0.02115 0.00000 0.00000 0.00000 0.09425 66 12YY 0.02110 0.00000 0.00000 0.00000 0.02855 67 12ZZ 0.08066 0.00000 0.00000 0.00000 0.02814 68 12XY 0.00000 0.01200 0.00000 0.00000 0.00000 69 12XZ 0.00000 0.00000 0.01207 0.00000 0.00000 70 12YZ 0.00000 0.00000 0.00000 0.01182 0.00000 71 9 H 1S 0.00017 -0.00028 0.00000 0.00000 0.00030 72 2S 0.00439 -0.00043 0.00000 0.00000 0.00105 66 67 68 69 70 66 12YY 0.09846 67 12ZZ 0.02758 0.08771 68 12XY 0.00000 0.00000 0.01269 69 12XZ 0.00000 0.00000 0.00000 0.00248 70 12YZ 0.00000 0.00000 0.00000 0.00000 0.00330 71 9 H 1S 0.01773 -0.00029 0.01091 0.00000 0.00000 72 2S 0.02206 -0.00030 0.00608 0.00000 0.00000 71 72 71 9 H 1S 0.20446 72 2S 0.11950 0.17388 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67642 3 2PX 0.69928 4 2PY 0.70216 5 2PZ 0.72501 6 3S 0.64213 7 3PX 0.31315 8 3PY 0.31249 9 3PZ 0.36446 10 4XX 0.00376 11 4YY -0.00211 12 4ZZ 0.00524 13 4XY 0.00780 14 4XZ 0.00114 15 4YZ 0.01237 16 2 C 1S 1.99203 17 2S 0.68672 18 2PX 0.60688 19 2PY 0.70022 20 2PZ 0.74408 21 3S 0.63966 22 3PX 0.29399 23 3PY 0.30037 24 3PZ 0.33546 25 4XX -0.00564 26 4YY -0.00105 27 4ZZ 0.00782 28 4XY 0.00669 29 4XZ 0.00362 30 4YZ 0.01412 31 3 H 1S 0.52458 32 2S 0.31864 33 4 H 1S 0.52474 34 2S 0.31058 35 5 H 1S 0.52474 36 2S 0.31058 37 6 H 1S 0.52884 38 2S 0.29714 39 7 H 1S 0.52884 40 2S 0.29714 41 8 Se 1S 2.00549 42 2S 2.22689 43 3S 0.73847 44 4S 1.72400 45 5S 1.20809 46 6S 0.77012 47 7PX 1.99636 48 7PY 1.99668 49 7PZ 1.99741 50 8PX 1.99077 51 8PY 1.99160 52 8PZ 1.99419 53 9PX 0.62522 54 9PY 0.71080 55 9PZ 0.96626 56 10PX 0.37075 57 10PY 0.51255 58 10PZ 1.02265 59 11XX 1.00198 60 11YY 1.00194 61 11ZZ 1.00344 62 11XY 1.98591 63 11XZ 1.98638 64 11YZ 1.98651 65 12XX 0.10195 66 12YY 0.10335 67 12ZZ 0.04790 68 12XY 0.05916 69 12XZ 0.01973 70 12YZ 0.01684 71 9 H 1S 0.48019 72 2S 0.41052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062792 0.369730 0.374433 0.380592 0.380592 -0.033017 2 C 0.369730 5.043259 -0.030565 -0.037090 -0.037091 0.371437 3 H 0.374433 -0.030565 0.559719 -0.029550 -0.029551 -0.002997 4 H 0.380592 -0.037090 -0.029550 0.552581 -0.031084 -0.004686 5 H 0.380592 -0.037091 -0.029551 -0.031084 0.552586 0.005123 6 H -0.033017 0.371437 -0.002997 -0.004686 0.005123 0.574924 7 H -0.033019 0.371438 -0.002999 0.005123 -0.004684 -0.038780 8 Se -0.048341 0.277997 0.004787 -0.000583 -0.000585 -0.044526 9 H 0.001355 -0.004151 -0.000056 0.000016 0.000016 -0.001500 7 8 9 1 C -0.033019 -0.048341 0.001355 2 C 0.371438 0.277997 -0.004151 3 H -0.002999 0.004787 -0.000056 4 H 0.005123 -0.000583 0.000016 5 H -0.004684 -0.000585 0.000016 6 H -0.038780 -0.044526 -0.001500 7 H 0.574925 -0.044527 -0.001499 8 Se -0.044527 33.739984 0.279184 9 H -0.001499 0.279184 0.617346 Mulliken atomic charges: 1 1 C -0.455117 2 C -0.324964 3 H 0.156779 4 H 0.164681 5 H 0.164680 6 H 0.174021 7 H 0.174021 8 Se -0.163390 9 H 0.109289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031023 2 C 0.023078 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.054101 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.048780 2 C 0.200815 3 H -0.022645 4 H -0.002863 5 H -0.002860 6 H -0.059902 7 H -0.059904 8 Se -0.048247 9 H -0.053174 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020413 2 C 0.081009 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.101421 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.6986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2497 Y= 1.0220 Z= 0.0000 Tot= 1.6144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5683 YY= -31.2257 ZZ= -34.3857 XY= 0.8341 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4916 YY= 0.8342 ZZ= -2.3258 XY= 0.8341 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6942 YYY= -2.0040 ZZZ= 0.0001 XYY= 7.7145 XXY= 0.9816 XXZ= 0.0000 XZZ= 4.5600 YZZ= -0.2541 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.5345 YYYY= -88.4973 ZZZZ= -55.4392 XXXY= -3.8788 XXXZ= 0.0012 YYYX= -1.6465 YYYZ= 0.0005 ZZZX= -0.0004 ZZZY= -0.0001 XXYY= -74.8883 XXZZ= -72.3470 YYZZ= -22.3019 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.4263 N-N= 1.739719720760D+02 E-N=-6.262283358811D+03 KE= 2.468727971973D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -453.83686 551.13269 2 (A)--O -57.43919 111.91807 3 (A)--O -52.12304 110.23642 4 (A)--O -52.12188 110.24683 5 (A)--O -52.11907 110.26178 6 (A)--O -10.21858 15.88591 7 (A)--O -10.18972 15.88228 8 (A)--O -7.69696 25.39346 9 (A)--O -5.74322 24.02909 10 (A)--O -5.73933 24.03593 11 (A)--O -5.72923 24.05253 12 (A)--O -2.10059 19.15908 13 (A)--O -2.09991 19.17999 14 (A)--O -2.09146 19.19030 15 (A)--O -2.08837 19.19274 16 (A)--O -2.08668 19.18614 17 (A)--O -0.78328 1.54773 18 (A)--O -0.68264 2.28695 19 (A)--O -0.59884 1.75447 20 (A)--O -0.45990 0.92929 21 (A)--O -0.44335 1.12211 22 (A)--O -0.38960 1.24677 23 (A)--O -0.36552 1.06554 24 (A)--O -0.35575 1.61076 25 (A)--O -0.30929 1.84891 26 (A)--O -0.21822 1.96824 27 (A)--V 0.01210 1.55705 28 (A)--V 0.05163 1.94413 29 (A)--V 0.11072 1.04397 30 (A)--V 0.14431 0.90127 31 (A)--V 0.14476 1.13015 32 (A)--V 0.16537 0.93498 33 (A)--V 0.17825 0.92048 34 (A)--V 0.21051 1.38099 35 (A)--V 0.29749 1.42568 36 (A)--V 0.40641 2.16996 37 (A)--V 0.41712 2.13399 38 (A)--V 0.43804 1.99987 39 (A)--V 0.43831 2.80910 40 (A)--V 0.44984 2.10108 41 (A)--V 0.46889 2.93319 42 (A)--V 0.54093 1.72700 43 (A)--V 0.54692 2.17773 44 (A)--V 0.57321 1.82592 45 (A)--V 0.61634 2.55265 46 (A)--V 0.66249 2.60263 47 (A)--V 0.74496 2.45496 48 (A)--V 0.79357 2.44272 49 (A)--V 0.80373 2.45453 50 (A)--V 0.86796 2.56608 51 (A)--V 0.88770 2.59801 52 (A)--V 0.94351 2.31633 53 (A)--V 0.94685 2.59491 54 (A)--V 0.95433 2.78936 55 (A)--V 1.01577 2.94567 56 (A)--V 1.14924 2.17625 57 (A)--V 1.48143 2.64898 58 (A)--V 1.52385 5.61524 59 (A)--V 1.52836 2.93038 60 (A)--V 1.58213 2.79359 61 (A)--V 1.90739 3.35316 62 (A)--V 1.96896 3.17305 63 (A)--V 1.97799 3.29107 64 (A)--V 2.17578 3.59517 65 (A)--V 2.25481 3.64010 66 (A)--V 2.30819 3.66137 67 (A)--V 2.32106 3.68029 68 (A)--V 2.57787 4.24500 69 (A)--V 4.12413 10.19365 70 (A)--V 4.35586 10.26064 71 (A)--V 7.96117 30.75853 72 (A)--V 70.32201 321.87068 Total kinetic energy from orbitals= 2.468727971973D+03 Exact polarizability: 55.006 0.228 40.745 0.000 0.000 34.850 Approx polarizability: 76.111 -0.480 62.039 0.001 0.001 50.822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190814 -0.000001127 0.000332795 2 6 0.000035576 0.000000572 -0.000235784 3 1 0.000038697 0.000000954 -0.000053534 4 1 0.000028642 0.000021934 -0.000050258 5 1 0.000029185 -0.000021755 -0.000049548 6 1 0.000005456 0.000018815 0.000062275 7 1 0.000004350 -0.000019436 0.000062443 8 34 -0.000003902 0.000000078 -0.000058810 9 1 0.000052810 -0.000000036 -0.000009579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332795 RMS 0.000092478 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000191( 1) -0.000001( 10) 0.000333( 19) 2 C 0.000036( 2) 0.000001( 11) -0.000236( 20) 3 H 0.000039( 3) 0.000001( 12) -0.000054( 21) 4 H 0.000029( 4) 0.000022( 13) -0.000050( 22) 5 H 0.000029( 5) -0.000022( 14) -0.000050( 23) 6 H 0.000005( 6) 0.000019( 15) 0.000062( 24) 7 H 0.000004( 7) -0.000019( 16) 0.000062( 25) 8 Se -0.000004( 8) 0.000000( 17) -0.000059( 26) 9 H 0.000053( 9) 0.000000( 18) -0.000010( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000332795 RMS 0.000092478 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 173.9719720760 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= 4187236. EnCoef did 1 forward-backward iterations SCF Done: E(RB+HF-LYP) = -2479.20074009 A.U. after 9 cycles Convg = 0.8974D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566517D+02 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= 3884907. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83777 -57.44010 -52.12395 -52.12279 -52.12000 Alpha occ. eigenvalues -- -10.21660 -10.18418 -7.69787 -5.74415 -5.74018 Alpha occ. eigenvalues -- -5.73017 -2.10149 -2.10078 -2.09241 -2.08927 Alpha occ. eigenvalues -- -2.08760 -0.78038 -0.68109 -0.59631 -0.45637 Alpha occ. eigenvalues -- -0.44003 -0.38573 -0.36119 -0.35455 -0.30894 Alpha occ. eigenvalues -- -0.21929 Alpha virt. eigenvalues -- 0.01141 0.05064 0.11507 0.14801 0.14940 Alpha virt. eigenvalues -- 0.17238 0.18290 0.21426 0.29640 0.40692 Alpha virt. eigenvalues -- 0.41724 0.43685 0.43757 0.44916 0.46786 Alpha virt. eigenvalues -- 0.54348 0.55018 0.57820 0.61478 0.66623 Alpha virt. eigenvalues -- 0.74619 0.79643 0.80664 0.87206 0.89442 Alpha virt. eigenvalues -- 0.94737 0.94948 0.96022 1.01466 1.15245 Alpha virt. eigenvalues -- 1.48504 1.52289 1.53184 1.58540 1.91108 Alpha virt. eigenvalues -- 1.97303 1.98146 2.17854 2.25871 2.31326 Alpha virt. eigenvalues -- 2.32483 2.58175 4.12790 4.35978 7.96015 Alpha virt. eigenvalues -- 70.32085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061036 0.369286 0.376320 0.380798 0.380798 -0.032663 2 C 0.369286 5.044081 -0.029990 -0.037410 -0.037412 0.371728 3 H 0.376320 -0.029990 0.545532 -0.028650 -0.028652 -0.002959 4 H 0.380798 -0.037410 -0.028650 0.551410 -0.031089 -0.004633 5 H 0.380798 -0.037412 -0.028652 -0.031089 0.551416 0.005076 6 H -0.032663 0.371728 -0.002959 -0.004633 0.005076 0.571949 7 H -0.032665 0.371729 -0.002961 0.005076 -0.004631 -0.038301 8 Se -0.048108 0.275770 0.004732 -0.000822 -0.000824 -0.044657 9 H 0.001359 -0.004293 -0.000055 0.000018 0.000018 -0.001496 7 8 9 1 C -0.032665 -0.048108 0.001359 2 C 0.371729 0.275770 -0.004293 3 H -0.002961 0.004732 -0.000055 4 H 0.005076 -0.000822 0.000018 5 H -0.004631 -0.000824 0.000018 6 H -0.038301 -0.044657 -0.001496 7 H 0.571949 -0.044658 -0.001495 8 Se -0.044658 33.753163 0.277200 9 H -0.001495 0.277200 0.626498 Mulliken atomic charges: 1 1 C -0.456162 2 C -0.323488 3 H 0.166684 4 H 0.165303 5 H 0.165301 6 H 0.175957 7 H 0.175957 8 Se -0.171797 9 H 0.102246 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041125 2 C 0.028426 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.069551 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.042928 2 C 0.209201 3 H -0.012289 4 H -0.001549 5 H -0.001547 6 H -0.058433 7 H -0.058435 8 Se -0.059350 9 H -0.060526 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027542 2 C 0.092333 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.119876 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.5289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5140 Y= 1.0208 Z= 0.0000 Tot= 1.8260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3367 YY= -31.2305 ZZ= -34.3844 XY= 0.7893 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6472 YY= 0.7533 ZZ= -2.4005 XY= 0.7893 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.7551 YYY= -2.0346 ZZZ= 0.0001 XYY= 7.4251 XXY= 0.9744 XXZ= 0.0000 XZZ= 4.4008 YZZ= -0.2414 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.4290 YYYY= -88.5144 ZZZZ= -55.4393 XXXY= -3.9620 XXXZ= 0.0013 YYYX= -1.7963 YYYZ= 0.0005 ZZZX= -0.0004 ZZZY= -0.0001 XXYY= -74.7482 XXZZ= -72.2422 YYZZ= -22.2711 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.4399 N-N= 1.739719720760D+02 E-N=-6.262319443213D+03 KE= 2.468727295622D+03 Exact polarizability: 55.045 0.243 40.766 0.000 0.000 34.839 Approx polarizability: 76.179 -0.445 62.107 0.001 0.001 50.811 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455288 -0.000161799 -0.000000972 2 6 -0.001125156 0.000018581 0.000000528 3 1 0.000246191 -0.000034940 0.000000957 4 1 -0.000182482 0.000051370 0.000027032 5 1 -0.000182357 0.000052213 -0.000026938 6 1 0.000239226 -0.000044111 0.000010200 7 1 0.000240161 -0.000044783 -0.000010818 8 34 0.000195210 -0.000051458 0.000000070 9 1 0.000113918 0.000214928 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125156 RMS 0.000262043 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 173.9719720760 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= 4187236. SCF Done: E(RB+HF-LYP) = -2479.19888175 A.U. after 9 cycles Convg = 0.8960D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566500D+02 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= 3884907. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83598 -57.43829 -52.12217 -52.12098 -52.11817 Alpha occ. eigenvalues -- -10.22057 -10.19528 -7.69608 -5.74232 -5.73849 Alpha occ. eigenvalues -- -5.72830 -2.09972 -2.09905 -2.09054 -2.08749 Alpha occ. eigenvalues -- -2.08577 -0.78630 -0.68425 -0.60128 -0.46350 Alpha occ. eigenvalues -- -0.44690 -0.39349 -0.36982 -0.35683 -0.30954 Alpha occ. eigenvalues -- -0.21716 Alpha virt. eigenvalues -- 0.01268 0.05255 0.10616 0.14025 0.14049 Alpha virt. eigenvalues -- 0.15844 0.17367 0.20674 0.29860 0.40566 Alpha virt. eigenvalues -- 0.41720 0.43838 0.43975 0.45053 0.46996 Alpha virt. eigenvalues -- 0.53814 0.54388 0.56826 0.61793 0.65875 Alpha virt. eigenvalues -- 0.74374 0.79074 0.80079 0.86383 0.88094 Alpha virt. eigenvalues -- 0.93968 0.94402 0.94862 1.01693 1.14604 Alpha virt. eigenvalues -- 1.47779 1.52382 1.52586 1.57883 1.90367 Alpha virt. eigenvalues -- 1.96488 1.97450 2.17301 2.25083 2.30312 Alpha virt. eigenvalues -- 2.31733 2.57397 4.12031 4.35195 7.96217 Alpha virt. eigenvalues -- 70.32315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065045 0.369980 0.372263 0.380365 0.380365 -0.033369 2 C 0.369980 5.042974 -0.031136 -0.036763 -0.036765 0.371114 3 H 0.372263 -0.031136 0.574288 -0.030463 -0.030465 -0.003035 4 H 0.380365 -0.036763 -0.030463 0.553767 -0.031091 -0.004746 5 H 0.380365 -0.036765 -0.030465 -0.031091 0.553770 0.005174 6 H -0.033369 0.371114 -0.003035 -0.004746 0.005174 0.577942 7 H -0.033371 0.371115 -0.003036 0.005173 -0.004744 -0.039280 8 Se -0.048586 0.279943 0.004843 -0.000334 -0.000336 -0.044400 9 H 0.001350 -0.004005 -0.000056 0.000015 0.000015 -0.001503 7 8 9 1 C -0.033371 -0.048586 0.001350 2 C 0.371115 0.279943 -0.004005 3 H -0.003036 0.004843 -0.000056 4 H 0.005173 -0.000334 0.000015 5 H -0.004744 -0.000336 0.000015 6 H -0.039280 -0.044400 -0.001503 7 H 0.577942 -0.044400 -0.001503 8 Se -0.044400 33.727185 0.281054 9 H -0.001503 0.281054 0.608326 Mulliken atomic charges: 1 1 C -0.454043 2 C -0.326455 3 H 0.146798 4 H 0.164077 5 H 0.164076 6 H 0.172105 7 H 0.172104 8 Se -0.154969 9 H 0.116307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020908 2 C 0.017754 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.038662 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.054605 2 C 0.192467 3 H -0.033038 4 H -0.004131 5 H -0.004127 6 H -0.061348 7 H -0.061349 8 Se -0.037196 9 H -0.045882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013308 2 C 0.069770 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.083078 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.8711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9856 Y= 1.0230 Z= 0.0000 Tot= 1.4206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8033 YY= -31.2213 ZZ= -34.3872 XY= 0.8791 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3340 YY= 0.9160 ZZ= -2.2500 XY= 0.8791 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.6393 YYY= -1.9737 ZZZ= 0.0001 XYY= 8.0033 XXY= 0.9874 XXZ= 0.0001 XZZ= 4.7192 YZZ= -0.2668 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.6975 YYYY= -88.4827 ZZZZ= -55.4396 XXXY= -3.7908 XXXZ= 0.0011 YYYX= -1.4970 YYYZ= 0.0005 ZZZX= -0.0004 ZZZY= -0.0001 XXYY= -75.0328 XXZZ= -72.4543 YYZZ= -22.3331 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.4123 N-N= 1.739719720760D+02 E-N=-6.262246602363D+03 KE= 2.468728621907D+03 Exact polarizability: 54.978 0.215 40.727 0.000 0.000 34.861 Approx polarizability: 76.066 -0.512 61.974 0.001 0.001 50.834 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313136 0.000353813 -0.000001018 2 6 0.000697765 -0.000288714 0.000000551 3 1 -0.000417899 0.000022873 0.000000897 4 1 0.000069078 -0.000081181 0.000020419 5 1 0.000069219 -0.000080283 -0.000020233 6 1 -0.000159603 0.000139657 0.000033084 7 1 -0.000158693 0.000138984 -0.000033708 8 34 -0.000230715 -0.000061522 0.000000085 9 1 -0.000182289 -0.000143627 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697765 RMS 0.000210347 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 173.9719720760 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= 4187236. SCF Done: E(RB+HF-LYP) = -2479.19902565 A.U. after 9 cycles Convg = 0.4315D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566500D+02 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= 3884907. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83749 -57.43979 -52.12366 -52.12249 -52.11966 Alpha occ. eigenvalues -- -10.22004 -10.18883 -7.69758 -5.74387 -5.73995 Alpha occ. eigenvalues -- -5.72977 -2.10125 -2.10056 -2.09205 -2.08894 Alpha occ. eigenvalues -- -2.08723 -0.78384 -0.68283 -0.59963 -0.46063 Alpha occ. eigenvalues -- -0.44369 -0.38952 -0.36544 -0.35636 -0.30968 Alpha occ. eigenvalues -- -0.21860 Alpha virt. eigenvalues -- 0.01144 0.05057 0.10966 0.14260 0.14438 Alpha virt. eigenvalues -- 0.16567 0.17905 0.21034 0.29732 0.40610 Alpha virt. eigenvalues -- 0.41730 0.43743 0.43860 0.44994 0.46843 Alpha virt. eigenvalues -- 0.53980 0.54652 0.57349 0.61481 0.66197 Alpha virt. eigenvalues -- 0.74435 0.79356 0.80321 0.86743 0.88803 Alpha virt. eigenvalues -- 0.94327 0.94454 0.95565 1.01452 1.14929 Alpha virt. eigenvalues -- 1.48089 1.52360 1.52803 1.58165 1.90702 Alpha virt. eigenvalues -- 1.96874 1.97743 2.17482 2.25449 2.30868 Alpha virt. eigenvalues -- 2.32066 2.57758 4.12375 4.35558 7.96068 Alpha virt. eigenvalues -- 70.32166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061637 0.369222 0.373618 0.381788 0.381788 -0.033110 2 C 0.369222 5.047132 -0.030972 -0.037021 -0.037023 0.370014 3 H 0.373618 -0.030972 0.563896 -0.029367 -0.029368 -0.003035 4 H 0.381788 -0.037021 -0.029367 0.544850 -0.030093 -0.004693 5 H 0.381788 -0.037023 -0.029368 -0.030093 0.544853 0.005130 6 H -0.033110 0.370014 -0.003035 -0.004693 0.005130 0.583727 7 H -0.033112 0.370015 -0.003037 0.005130 -0.004691 -0.040061 8 Se -0.047938 0.278513 0.004790 -0.000609 -0.000611 -0.044810 9 H 0.001366 -0.003883 -0.000057 0.000017 0.000017 -0.001538 7 8 9 1 C -0.033112 -0.047938 0.001366 2 C 0.370015 0.278513 -0.003883 3 H -0.003037 0.004790 -0.000057 4 H 0.005130 -0.000609 0.000017 5 H -0.004691 -0.000611 0.000017 6 H -0.040061 -0.044810 -0.001538 7 H 0.583727 -0.044811 -0.001537 8 Se -0.044811 33.727996 0.276081 9 H -0.001537 0.276081 0.629958 Mulliken atomic charges: 1 1 C -0.455260 2 C -0.325998 3 H 0.153531 4 H 0.169999 5 H 0.169999 6 H 0.168376 7 H 0.168376 8 Se -0.148600 9 H 0.099576 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038269 2 C 0.010755 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.049025 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.046433 2 C 0.202368 3 H -0.024602 4 H 0.001691 5 H 0.001695 6 H -0.065386 7 H -0.065388 8 Se -0.034766 9 H -0.062044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025216 2 C 0.071594 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.096810 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.7476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2509 Y= 0.8262 Z= 0.0000 Tot= 1.4991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5922 YY= -31.2795 ZZ= -34.3740 XY= 0.8966 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4896 YY= 0.8024 ZZ= -2.2921 XY= 0.8966 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6943 YYY= -2.5414 ZZZ= 0.0001 XYY= 7.6530 XXY= 0.4681 XXZ= 0.0000 XZZ= 4.5559 YZZ= -0.4297 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.9098 YYYY= -88.8107 ZZZZ= -55.3973 XXXY= -3.4078 XXXZ= 0.0012 YYYX= -1.4505 YYYZ= 0.0005 ZZZX= -0.0004 ZZZY= -0.0001 XXYY= -74.9091 XXZZ= -72.2686 YYZZ= -22.3399 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.2732 N-N= 1.739719720760D+02 E-N=-6.262258242926D+03 KE= 2.468730366305D+03 Exact polarizability: 55.020 0.248 40.759 0.000 0.000 34.840 Approx polarizability: 76.127 -0.433 62.056 0.001 0.001 50.803 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464276 -0.000050956 -0.000000994 2 6 0.000054254 -0.000207526 0.000000556 3 1 -0.000142332 -0.000055213 0.000000908 4 1 -0.000081694 0.000005269 -0.000147046 5 1 -0.000081607 0.000006186 0.000147194 6 1 -0.000052294 0.000146716 0.000179398 7 1 -0.000051381 0.000146036 -0.000180019 8 34 -0.000102101 -0.000347437 0.000000050 9 1 -0.000007121 0.000356925 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464276 RMS 0.000162795 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 173.9719720760 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= 4187236. SCF Done: E(RB+HF-LYP) = -2479.20054526 A.U. after 9 cycles Convg = 0.4351D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566517D+02 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= 3884907. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83625 -57.43860 -52.12245 -52.12128 -52.11850 Alpha occ. eigenvalues -- -10.21714 -10.19062 -7.69637 -5.74259 -5.73873 Alpha occ. eigenvalues -- -5.72870 -2.09996 -2.09927 -2.09089 -2.08782 Alpha occ. eigenvalues -- -2.08614 -0.78276 -0.68247 -0.59805 -0.45924 Alpha occ. eigenvalues -- -0.44304 -0.38966 -0.36556 -0.35514 -0.30890 Alpha occ. eigenvalues -- -0.21785 Alpha virt. eigenvalues -- 0.01271 0.05267 0.11141 0.14531 0.14555 Alpha virt. eigenvalues -- 0.16523 0.17789 0.21068 0.29763 0.40670 Alpha virt. eigenvalues -- 0.41694 0.43804 0.43863 0.44973 0.46936 Alpha virt. eigenvalues -- 0.54190 0.54744 0.57293 0.61787 0.66302 Alpha virt. eigenvalues -- 0.74558 0.79357 0.80417 0.86845 0.88733 Alpha virt. eigenvalues -- 0.94384 0.94862 0.95359 1.01701 1.14918 Alpha virt. eigenvalues -- 1.48197 1.52409 1.52866 1.58259 1.90774 Alpha virt. eigenvalues -- 1.96917 1.97853 2.17673 2.25508 2.30770 Alpha virt. eigenvalues -- 2.32148 2.57815 4.12447 4.35614 7.96163 Alpha virt. eigenvalues -- 70.32234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064243 0.370086 0.375225 0.379318 0.379318 -0.032919 2 C 0.370086 5.039717 -0.030159 -0.037154 -0.037156 0.372770 3 H 0.375225 -0.030159 0.555558 -0.029733 -0.029735 -0.002961 4 H 0.379318 -0.037154 -0.029733 0.560417 -0.032092 -0.004679 5 H 0.379318 -0.037156 -0.029735 -0.032092 0.560423 0.005116 6 H -0.032919 0.372770 -0.002961 -0.004679 0.005116 0.566260 7 H -0.032921 0.372771 -0.002962 0.005116 -0.004677 -0.037523 8 Se -0.048749 0.277431 0.004786 -0.000557 -0.000559 -0.044246 9 H 0.001344 -0.004407 -0.000054 0.000016 0.000016 -0.001462 7 8 9 1 C -0.032921 -0.048749 0.001344 2 C 0.372771 0.277431 -0.004407 3 H -0.002962 0.004786 -0.000054 4 H 0.005116 -0.000557 0.000016 5 H -0.004677 -0.000559 0.000016 6 H -0.037523 -0.044246 -0.001462 7 H 0.566260 -0.044246 -0.001461 8 Se -0.044246 33.752164 0.282112 9 H -0.001461 0.282112 0.604930 Mulliken atomic charges: 1 1 C -0.454944 2 C -0.323899 3 H 0.160035 4 H 0.159347 5 H 0.159345 6 H 0.179644 7 H 0.179644 8 Se -0.178138 9 H 0.118966 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023783 2 C 0.035388 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.059172 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.051136 2 C 0.199251 3 H -0.020644 4 H -0.007423 5 H -0.007421 6 H -0.054435 7 H -0.054437 8 Se -0.061674 9 H -0.044351 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015647 2 C 0.090378 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.106026 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.6515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2487 Y= 1.2177 Z= 0.0000 Tot= 1.7441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5448 YY= -31.1736 ZZ= -34.3980 XY= 0.7713 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4940 YY= 0.8652 ZZ= -2.3592 XY= 0.7713 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6929 YYY= -1.4675 ZZZ= 0.0001 XYY= 7.7762 XXY= 1.4947 XXZ= 0.0000 XZZ= 4.5649 YZZ= -0.0786 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.1634 YYYY= -88.1928 ZZZZ= -55.4835 XXXY= -4.3517 XXXZ= 0.0013 YYYX= -1.8437 YYYZ= 0.0005 ZZZX= -0.0004 ZZZY= -0.0001 XXYY= -74.8723 XXZZ= -72.4274 YYZZ= -22.2664 XXYZ= -0.0002 YYXZ= 0.0002 ZZXY= -0.5796 N-N= 1.739719720760D+02 E-N=-6.262307749418D+03 KE= 2.468725509260D+03 Exact polarizability: 54.992 0.209 40.734 0.000 0.000 34.861 Approx polarizability: 76.099 -0.527 62.025 0.001 0.001 50.843 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272363 0.000262015 -0.000001000 2 6 -0.000436237 -0.000082209 0.000000523 3 1 0.000011304 0.000039232 0.000000949 4 1 -0.000029155 -0.000049512 0.000195772 5 1 -0.000028976 -0.000048692 -0.000195640 6 1 0.000130416 -0.000035264 -0.000134264 7 1 0.000131350 -0.000035929 0.000133644 8 34 0.000023087 0.000218176 0.000000105 9 1 -0.000074152 -0.000267817 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436237 RMS 0.000151867 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 173.9719720760 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= 4187236. SCF Done: E(RB+HF-LYP) = -2479.19977491 A.U. after 8 cycles Convg = 0.6127D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566508D+02 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= 3884907. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83687 -57.43920 -52.12305 -52.12189 -52.11908 Alpha occ. eigenvalues -- -10.21859 -10.18972 -7.69697 -5.74323 -5.73934 Alpha occ. eigenvalues -- -5.72924 -2.10060 -2.09991 -2.09147 -2.08838 Alpha occ. eigenvalues -- -2.08669 -0.78329 -0.68265 -0.59885 -0.45991 Alpha occ. eigenvalues -- -0.44335 -0.38961 -0.36552 -0.35575 -0.30929 Alpha occ. eigenvalues -- -0.21823 Alpha virt. eigenvalues -- 0.01209 0.05163 0.11058 0.14403 0.14496 Alpha virt. eigenvalues -- 0.16537 0.17843 0.21052 0.29746 0.40641 Alpha virt. eigenvalues -- 0.41711 0.43795 0.43839 0.44985 0.46891 Alpha virt. eigenvalues -- 0.54092 0.54691 0.57322 0.61634 0.66248 Alpha virt. eigenvalues -- 0.74496 0.79356 0.80373 0.86792 0.88769 Alpha virt. eigenvalues -- 0.94329 0.94699 0.95445 1.01576 1.14924 Alpha virt. eigenvalues -- 1.48143 1.52385 1.52835 1.58212 1.90738 Alpha virt. eigenvalues -- 1.96895 1.97798 2.17577 2.25480 2.30819 Alpha virt. eigenvalues -- 2.32105 2.57786 4.12412 4.35585 7.96116 Alpha virt. eigenvalues -- 70.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062888 0.369744 0.374441 0.378941 0.382113 -0.033549 2 C 0.369744 5.043344 -0.030566 -0.037685 -0.036501 0.370019 3 H 0.374441 -0.030566 0.559709 -0.030311 -0.028798 -0.002974 4 H 0.378941 -0.037685 -0.030311 0.562778 -0.031081 -0.004776 5 H 0.382113 -0.036501 -0.028798 -0.031081 0.542557 0.005114 6 H -0.033549 0.370019 -0.002974 -0.004776 0.005114 0.584707 7 H -0.032492 0.372744 -0.003022 0.005131 -0.004596 -0.038777 8 Se -0.048348 0.277977 0.004787 -0.000483 -0.000683 -0.045445 9 H 0.001355 -0.004147 -0.000056 0.000015 0.000018 -0.001450 7 8 9 1 C -0.032492 -0.048348 0.001355 2 C 0.372744 0.277977 -0.004147 3 H -0.003022 0.004787 -0.000056 4 H 0.005131 -0.000483 0.000015 5 H -0.004596 -0.000683 0.000018 6 H -0.038777 -0.045445 -0.001450 7 H 0.565295 -0.043613 -0.001548 8 Se -0.043613 33.740045 0.279162 9 H -0.001548 0.279162 0.617351 Mulliken atomic charges: 1 1 C -0.455095 2 C -0.324929 3 H 0.156789 4 H 0.157471 5 H 0.171856 6 H 0.167131 7 H 0.180877 8 Se -0.163400 9 H 0.109300 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031021 2 C 0.023079 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.054101 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.048800 2 C 0.200803 3 H -0.022621 4 H -0.008367 5 H 0.002618 6 H -0.065416 7 H -0.054408 8 Se -0.048233 9 H -0.053177 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020431 2 C 0.080980 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.101411 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.6993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2497 Y= 1.0220 Z= -0.1674 Tot= 1.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5682 YY= -31.2262 ZZ= -34.3864 XY= 0.8340 XZ= 0.0949 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4921 YY= 0.8341 ZZ= -2.3261 XY= 0.8340 XZ= 0.0949 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6938 YYY= -2.0041 ZZZ= -0.3621 XYY= 7.7152 XXY= 0.9819 XXZ= -0.3927 XZZ= 4.5605 YZZ= -0.2541 YYZ= -0.2107 XYZ= -0.0217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.5327 YYYY= -88.4996 ZZZZ= -55.4423 XXXY= -3.8793 XXXZ= 0.5530 YYYX= -1.6465 YYYZ= -0.0623 ZZZX= 0.2040 ZZZY= -0.0151 XXYY= -74.8895 XXZZ= -72.3487 YYZZ= -22.3034 XXYZ= 0.1084 YYXZ= 0.2218 ZZXY= -0.4266 N-N= 1.739719720760D+02 E-N=-6.262282989828D+03 KE= 2.468727926273D+03 Exact polarizability: 55.005 0.228 40.746 -0.011 -0.010 34.850 Approx polarizability: 76.111 -0.480 62.039 0.001 -0.009 50.823 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367846 0.000109115 -0.000192077 2 6 -0.000189440 -0.000149217 -0.000163644 3 1 -0.000065398 -0.000011348 -0.000155573 4 1 0.000014035 -0.000164546 0.000144785 5 1 -0.000124733 0.000128498 0.000084417 6 1 -0.000018959 0.000207862 0.000075575 7 1 0.000097885 -0.000105707 0.000022108 8 34 -0.000036158 -0.000043852 0.000343398 9 1 -0.000045078 0.000029193 -0.000158990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367846 RMS 0.000149681 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. 72 basis functions, 163 primitive gaussians, 72 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 173.9719720760 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 173.9719720760 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= 4187236. SCF Done: E(RB+HF-LYP) = -2479.19977495 A.U. after 8 cycles Convg = 0.6069D-08 -V/T = 2.0042 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 72 NOA= 26 NOB= 26 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.20566508D+02 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= 3884907. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 43.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83687 -57.43920 -52.12305 -52.12189 -52.11908 Alpha occ. eigenvalues -- -10.21859 -10.18972 -7.69697 -5.74323 -5.73934 Alpha occ. eigenvalues -- -5.72924 -2.10060 -2.09991 -2.09147 -2.08838 Alpha occ. eigenvalues -- -2.08669 -0.78329 -0.68265 -0.59885 -0.45991 Alpha occ. eigenvalues -- -0.44335 -0.38961 -0.36552 -0.35575 -0.30929 Alpha occ. eigenvalues -- -0.21823 Alpha virt. eigenvalues -- 0.01209 0.05163 0.11058 0.14403 0.14496 Alpha virt. eigenvalues -- 0.16537 0.17843 0.21052 0.29746 0.40641 Alpha virt. eigenvalues -- 0.41711 0.43795 0.43839 0.44985 0.46891 Alpha virt. eigenvalues -- 0.54092 0.54691 0.57322 0.61634 0.66248 Alpha virt. eigenvalues -- 0.74496 0.79356 0.80372 0.86792 0.88769 Alpha virt. eigenvalues -- 0.94329 0.94699 0.95445 1.01576 1.14924 Alpha virt. eigenvalues -- 1.48143 1.52385 1.52835 1.58212 1.90738 Alpha virt. eigenvalues -- 1.96895 1.97798 2.17577 2.25480 2.30819 Alpha virt. eigenvalues -- 2.32105 2.57786 4.12412 4.35585 7.96116 Alpha virt. eigenvalues -- 70.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062888 0.369744 0.374441 0.382114 0.378941 -0.032490 2 C 0.369744 5.043344 -0.030566 -0.036499 -0.037687 0.372743 3 H 0.374441 -0.030566 0.559711 -0.028796 -0.030312 -0.003021 4 H 0.382114 -0.036499 -0.028796 0.542551 -0.031081 -0.004598 5 H 0.378941 -0.037687 -0.030312 -0.031081 0.562781 0.005132 6 H -0.032490 0.372743 -0.003021 -0.004598 0.005132 0.565295 7 H -0.033551 0.370020 -0.002976 0.005114 -0.004774 -0.038777 8 Se -0.048347 0.277977 0.004787 -0.000681 -0.000485 -0.043612 9 H 0.001355 -0.004147 -0.000056 0.000018 0.000015 -0.001549 7 8 9 1 C -0.033551 -0.048347 0.001355 2 C 0.370020 0.277977 -0.004147 3 H -0.002976 0.004787 -0.000056 4 H 0.005114 -0.000681 0.000018 5 H -0.004774 -0.000485 0.000015 6 H -0.038777 -0.043612 -0.001549 7 H 0.584707 -0.045446 -0.001450 8 Se -0.045446 33.740046 0.279163 9 H -0.001450 0.279163 0.617350 Mulliken atomic charges: 1 1 C -0.455094 2 C -0.324929 3 H 0.156787 4 H 0.171859 5 H 0.157470 6 H 0.180877 7 H 0.167131 8 Se -0.163401 9 H 0.109301 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031021 2 C 0.023079 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.054100 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.048800 2 C 0.200803 3 H -0.022622 4 H 0.002616 5 H -0.008363 6 H -0.054406 7 H -0.065418 8 Se -0.048234 9 H -0.053176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020431 2 C 0.080980 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Se -0.101410 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 392.6993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2497 Y= 1.0220 Z= 0.1674 Tot= 1.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5682 YY= -31.2262 ZZ= -34.3864 XY= 0.8340 XZ= -0.0946 YZ= 0.0076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4921 YY= 0.8341 ZZ= -2.3261 XY= 0.8340 XZ= -0.0946 YZ= 0.0076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.6938 YYY= -2.0040 ZZZ= 0.3623 XYY= 7.7152 XXY= 0.9819 XXZ= 0.3927 XZZ= 4.5605 YZZ= -0.2541 YYZ= 0.2105 XYZ= 0.0222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.5330 YYYY= -88.4996 ZZZZ= -55.4422 XXXY= -3.8792 XXXZ= -0.5505 YYYX= -1.6465 YYYZ= 0.0633 ZZZX= -0.2048 ZZZY= 0.0150 XXYY= -74.8894 XXZZ= -72.3487 YYZZ= -22.3034 XXYZ= -0.1087 YYXZ= -0.2214 ZZXY= -0.4265 N-N= 1.739719720760D+02 E-N=-6.262282991428D+03 KE= 2.468727926138D+03 Exact polarizability: 55.005 0.228 40.746 0.011 0.011 34.850 Approx polarizability: 76.111 -0.480 62.039 0.000 0.010 50.823 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000367865 0.000109093 0.000190078 2 6 -0.000189421 -0.000149221 0.000164725 3 1 -0.000065460 -0.000011300 0.000157430 4 1 -0.000124842 0.000127606 -0.000084332 5 1 0.000014192 -0.000163698 -0.000144586 6 1 0.000096956 -0.000105027 -0.000022724 7 1 -0.000018043 0.000207198 -0.000076201 8 34 -0.000036160 -0.000043796 -0.000343243 9 1 -0.000045089 0.000029144 0.000158854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367865 RMS 0.000149553 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= 2 J= 1 Difference= 2.6896415176D-04 Isotropic polarizability= 43.53 Bohr**3. 1 2 3 1 0.550074D+02 2 0.228246D+00 0.407451D+02 3 0.365702D-03 0.187966D-03 0.348496D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.0497926937D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 8.8756967504D-04 Max difference in off-diagonal hyperpolarizabilities= 3.3915445285D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.178645D+02 K= 2 block: 1 2 1 0.744239D+01 2 0.103035D+02 0.677131D+01 K= 3 block: 1 2 3 1 -0.335643D-02 2 0.381073D-02 -0.179635D-02 3 -0.586376D+01 -0.553352D+01 0.574046D-02 Full mass-weighted force constant matrix: Low frequencies --- -34.9200 -0.0041 0.0139 0.0169 8.4194 16.6667 Low frequencies --- 162.1489 250.0842 252.1206 Diagonal vibrational polarizability: 1.6483566 0.5117515 6.6503162 Diagonal vibrational hyperpolarizability: -29.4989245 -13.8914107 0.0119184 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 -- 161.7686 250.0746 252.1163 Red. masses -- 1.0566 1.0879 3.1402 Frc consts -- 0.0163 0.0401 0.1176 IR Inten -- 5.9741 0.1361 1.0829 Raman Activ -- 7.2513 0.2107 0.9948 Depolar (P) -- 0.7500 0.7500 0.1809 Depolar (U) -- 0.8571 0.8571 0.3064 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 0.33 -0.06 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.08 0.09 0.16 0.00 3 1 0.00 0.00 -0.09 0.00 0.00 0.61 0.20 -0.36 0.00 4 1 -0.05 0.12 0.13 0.39 -0.29 -0.23 0.53 -0.04 0.00 5 1 0.05 -0.12 0.13 -0.39 0.29 -0.23 0.53 -0.04 0.01 6 1 0.01 0.04 -0.06 0.01 0.05 -0.11 0.03 0.14 0.01 7 1 -0.01 -0.04 -0.06 -0.01 -0.05 -0.11 0.03 0.15 -0.01 8 34 0.00 0.00 -0.01 0.00 0.00 0.01 -0.08 -0.01 0.00 9 1 0.00 0.00 0.95 0.00 0.00 0.18 0.22 -0.18 0.00 4 5 6 A A A Frequencies -- 553.2415 766.4919 780.1008 Red. masses -- 3.7510 1.1221 1.0771 Frc consts -- 0.6764 0.3884 0.3862 IR Inten -- 0.5806 5.4964 3.2558 Raman Activ -- 22.5510 0.5271 12.7190 Depolar (P) -- 0.2824 0.7500 0.7133 Depolar (U) -- 0.4404 0.8571 0.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.00 0.00 0.02 0.03 0.05 0.00 2 6 0.35 -0.28 0.00 0.00 0.00 0.10 -0.02 0.01 0.00 3 1 0.27 0.49 0.00 0.00 0.00 -0.14 -0.04 -0.12 0.00 4 1 -0.23 0.00 0.01 -0.21 -0.28 -0.16 0.15 0.06 -0.01 5 1 -0.23 0.00 -0.01 0.21 0.28 -0.16 0.15 0.06 0.01 6 1 0.31 -0.25 -0.03 -0.06 0.51 -0.27 0.08 0.01 0.00 7 1 0.31 -0.25 0.03 0.06 -0.51 -0.27 0.08 0.01 0.00 8 34 -0.07 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 9 1 -0.22 0.12 0.00 0.00 0.00 0.04 -0.83 0.47 0.00 7 8 9 A A A Frequencies -- 990.0779 1009.5927 1092.7353 Red. masses -- 1.7619 1.1379 1.9285 Frc consts -- 1.0176 0.6834 1.3568 IR Inten -- 2.8954 0.4323 1.9950 Raman Activ -- 4.6498 5.7757 9.4930 Depolar (P) -- 0.7485 0.7500 0.6396 Depolar (U) -- 0.8562 0.8571 0.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.07 0.00 0.00 0.00 0.07 0.00 0.18 0.00 2 6 -0.15 -0.08 0.00 0.00 0.00 -0.08 -0.10 -0.20 0.00 3 1 0.40 0.56 0.00 0.00 0.00 -0.21 -0.24 -0.38 0.00 4 1 -0.14 0.10 0.05 -0.22 -0.28 -0.11 0.45 0.17 -0.05 5 1 -0.14 0.10 -0.05 0.22 0.28 -0.11 0.45 0.17 0.05 6 1 -0.43 -0.12 0.01 0.56 -0.13 0.05 0.15 -0.18 0.00 7 1 -0.43 -0.12 -0.01 -0.56 0.13 0.05 0.15 -0.18 0.00 8 34 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 9 1 -0.02 0.01 0.00 0.00 0.00 -0.01 0.31 -0.18 0.00 10 11 12 A A A Frequencies -- 1277.3322 1280.0096 1438.6842 Red. masses -- 1.3031 1.2635 1.2213 Frc consts -- 1.2527 1.2197 1.4893 IR Inten -- 57.8491 0.5459 2.7903 Raman Activ -- 3.2208 5.7311 6.0977 Depolar (P) -- 0.5687 0.7500 0.6655 Depolar (U) -- 0.7250 0.8571 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.00 0.00 0.12 -0.10 -0.09 0.00 2 6 0.14 -0.01 0.00 0.00 0.00 -0.09 0.01 0.00 0.00 3 1 -0.17 -0.22 0.00 0.00 0.00 -0.20 0.20 0.54 0.00 4 1 0.13 -0.02 -0.07 -0.19 -0.30 -0.08 0.47 0.25 0.17 5 1 0.13 -0.02 0.07 0.19 0.30 -0.08 0.47 0.25 -0.17 6 1 -0.65 0.00 -0.06 -0.51 -0.26 0.06 -0.03 0.07 -0.04 7 1 -0.65 0.00 0.06 0.51 0.26 0.06 -0.03 0.07 0.04 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 1514.2235 1524.5248 1533.2546 Red. masses -- 1.0958 1.0380 1.0488 Frc consts -- 1.4803 1.4214 1.4527 IR Inten -- 1.6769 8.2820 1.9510 Raman Activ -- 14.3248 19.3652 11.8992 Depolar (P) -- 0.7500 0.7500 0.7269 Depolar (U) -- 0.8571 0.8571 0.8418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 -0.05 -0.04 0.04 0.00 2 6 0.02 0.09 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 3 1 -0.02 -0.01 0.00 0.00 0.00 0.70 0.12 0.34 0.00 4 1 0.03 0.09 0.06 -0.50 0.04 0.05 0.21 -0.48 -0.39 5 1 0.03 0.09 -0.06 0.50 -0.04 0.05 0.21 -0.48 0.39 6 1 -0.02 -0.55 0.42 -0.02 -0.04 0.00 0.03 -0.06 0.06 7 1 -0.02 -0.55 -0.42 0.02 0.04 0.00 0.03 -0.06 -0.06 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 2369.6024 3051.4691 3095.3140 Red. masses -- 1.0203 1.0349 1.0595 Frc consts -- 3.3753 5.6778 5.9810 IR Inten -- 36.1293 22.4520 11.2805 Raman Activ -- 155.2699 123.5886 96.8866 Depolar (P) -- 0.3476 0.0257 0.1990 Depolar (U) -- 0.5159 0.0500 0.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.02 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 1 0.00 0.00 0.00 0.57 -0.26 0.00 0.20 -0.09 0.00 4 1 0.00 0.00 0.00 -0.05 0.31 -0.45 0.01 -0.07 0.10 5 1 0.00 0.00 0.00 -0.05 0.31 0.45 0.01 -0.07 -0.10 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.37 0.57 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.37 -0.57 8 34 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.50 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3119.1691 3120.4861 3159.9561 Red. masses -- 1.0987 1.1037 1.1112 Frc consts -- 6.2983 6.3321 6.5372 IR Inten -- 28.9051 10.4504 19.0340 Raman Activ -- 88.0136 81.7958 35.7321 Depolar (P) -- 0.5524 0.7500 0.7500 Depolar (U) -- 0.7117 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.03 2 6 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.09 3 1 0.67 -0.30 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 1 0.03 -0.23 0.35 -0.06 0.40 -0.54 -0.02 0.13 -0.17 5 1 0.03 -0.24 -0.36 0.06 -0.39 -0.54 0.02 -0.13 -0.17 6 1 0.01 -0.11 -0.17 -0.01 0.12 0.17 0.04 -0.38 -0.55 7 1 0.01 -0.12 0.17 0.01 -0.12 0.17 -0.04 0.38 -0.55 8 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 34 and mass 79.91652 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 109.96347 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 68.14033 487.10883 532.50300 X 0.99962 0.02769 0.00000 Y -0.02769 0.99962 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.27111 0.17781 0.16265 Rotational constants (GHZ): 26.48565 3.70501 3.38917 Zero-point vibrational energy 193437.5 (Joules/Mol) 46.23267 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.75 359.80 362.74 795.99 1102.81 (Kelvin) 1122.39 1424.50 1452.58 1572.20 1837.79 1841.65 2069.94 2178.63 2193.45 2206.01 3409.33 4390.38 4453.46 4487.78 4489.68 4546.47 Zero-point correction= 0.073676 (Hartree/Particle) Thermal correction to Energy= 0.078606 Thermal correction to Enthalpy= 0.079550 Thermal correction to Gibbs Free Energy= 0.045476 Sum of electronic and zero-point Energies= -2479.126036 Sum of electronic and thermal Energies= -2479.121106 Sum of electronic and thermal Enthalpies= -2479.120162 Sum of electronic and thermal Free Energies= -2479.154237 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.326 15.559 71.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.001 Rotational 0.889 2.981 24.384 Vibrational 47.549 9.597 7.332 Vibration 1 0.622 1.889 2.529 Vibration 2 0.663 1.763 1.730 Vibration 3 0.664 1.759 1.716 Vibration 4 0.909 1.133 0.537 Q Log10(Q) Ln(Q) Total Bot 0.120978D-20 -20.917294 -48.163849 Total V=0 0.936379D+13 12.971452 29.867871 Vib (Bot) 0.560862D-33 -33.251144 -76.563589 Vib (Bot) 1 0.124904D+01 0.096576 0.222374 Vib (Bot) 2 0.780426D+00 -0.107668 -0.247915 Vib (Bot) 3 0.773355D+00 -0.111621 -0.257017 Vib (Bot) 4 0.282777D+00 -0.548556 -1.263097 Vib (V=0) 0.434112D+01 0.637601 1.468131 Vib (V=0) 1 0.184540D+01 0.266090 0.612695 Vib (V=0) 2 0.142686D+01 0.154381 0.355475 Vib (V=0) 3 0.142091D+01 0.152567 0.351299 Vib (V=0) 4 0.107442D+01 0.031176 0.071785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453240D+08 7.656328 17.629346 Rotational 0.475907D+05 4.677523 10.770394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190814 -0.000001127 0.000332795 2 6 0.000035576 0.000000572 -0.000235784 3 1 0.000038697 0.000000954 -0.000053534 4 1 0.000028642 0.000021934 -0.000050258 5 1 0.000029185 -0.000021755 -0.000049548 6 1 0.000005456 0.000018815 0.000062275 7 1 0.000004350 -0.000019436 0.000062443 8 34 -0.000003902 0.000000078 -0.000058810 9 1 0.000052810 -0.000000036 -0.000009579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332795 RMS 0.000092478 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000191( 1) -0.000001( 10) 0.000333( 19) 2 C 0.000036( 2) 0.000001( 11) -0.000236( 20) 3 H 0.000039( 3) 0.000001( 12) -0.000054( 21) 4 H 0.000029( 4) 0.000022( 13) -0.000050( 22) 5 H 0.000029( 5) -0.000022( 14) -0.000050( 23) 6 H 0.000005( 6) 0.000019( 15) 0.000062( 24) 7 H 0.000004( 7) -0.000019( 16) 0.000062( 25) 8 Se -0.000004( 8) 0.000000( 17) -0.000059( 26) 9 H 0.000053( 9) 0.000000( 18) -0.000010( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000332795 RMS 0.000092478 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 --- 0.00137 0.00296 0.01039 0.02874 0.03032 Eigenvalues --- 0.04991 0.05260 0.07821 0.09187 0.09623 Eigenvalues --- 0.12275 0.13574 0.15361 0.22215 0.29876 Eigenvalues --- 0.35522 0.55788 0.70527 0.76321 0.81949 Eigenvalues --- 0.84350 Angle between quadratic step and forces= 62.38 degrees. Linear search not attempted -- first point. TrRot= -0.000107 0.000063 -0.000200 -0.000011 -0.000051 -0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30180 -0.00019 0.00000 -0.00046 -0.00040 2.30140 Y1 0.00155 0.00000 0.00000 -0.00001 0.00000 0.00155 Z1 -3.28255 0.00033 0.00000 0.00075 0.00067 -3.28189 X2 2.33265 0.00004 0.00000 0.00008 0.00000 2.33265 Y2 0.00140 0.00000 0.00000 -0.00002 0.00000 0.00140 Z2 -0.39918 -0.00024 0.00000 -0.00012 -0.00020 -0.39939 X3 4.23715 0.00004 0.00000 -0.00056 -0.00046 4.23669 Y3 0.00252 0.00000 0.00000 0.00016 0.00014 0.00265 Z3 -4.02150 -0.00005 0.00000 -0.00019 -0.00017 -4.02168 X4 1.33366 0.00003 0.00000 -0.00005 0.00008 1.33374 Y4 1.67590 0.00002 0.00000 -0.00001 0.00002 1.67593 Z4 -4.02049 -0.00005 0.00000 0.00001 -0.00012 -4.02062 X5 1.33530 0.00003 0.00000 0.00023 0.00029 1.33558 Y5 -1.67367 -0.00002 0.00000 -0.00018 -0.00014 -1.67381 Z5 -4.02070 -0.00005 0.00000 0.00002 -0.00012 -4.02081 X6 3.26350 0.00001 0.00000 -0.00028 -0.00037 3.26314 Y6 1.68640 0.00002 0.00000 -0.00011 -0.00011 1.68628 Z6 0.34203 0.00006 0.00000 0.00087 0.00083 0.34286 X7 3.26552 0.00000 0.00000 -0.00037 -0.00053 3.26499 Y7 -1.68257 -0.00002 0.00000 0.00002 0.00001 -1.68255 Z7 0.34184 0.00006 0.00000 0.00086 0.00083 0.34266 X8 -1.19892 0.00000 0.00000 0.00002 -0.00013 -1.19905 Y8 -0.00076 0.00000 0.00000 0.00005 0.00014 -0.00062 Z8 0.87853 -0.00006 0.00000 -0.00039 -0.00065 0.87788 X9 -0.47854 0.00005 0.00000 0.00181 0.00152 -0.47702 Y9 -0.00032 0.00000 0.00000 -0.00013 -0.00005 -0.00037 Z9 3.59909 -0.00001 0.00000 -0.00084 -0.00106 3.59803 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.935101D-07 Optimization completed. -- Stationary point found. 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 8 minutes 53.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:21:06 2010.