Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1780. 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; ----------------- Dimethyl selenide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35813 0.00242 -1.65212 Se -0.35619 -0.00101 0.31374 C 1.5937 0.00111 0.56383 H -1.40439 0.00142 -1.96521 H 0.1351 -0.89458 -2.0318 H 0.13246 0.90216 -2.02872 H 2.03208 -0.89577 0.12171 H 2.02973 0.90097 0.12547 H 1.7722 -0.00094 1.64124 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 -0.358131 0.002419 -1.652124 2 34 0 -0.356194 -0.001013 0.313738 3 6 0 1.593699 0.001113 0.563826 4 1 0 -1.404390 0.001418 -1.965205 5 1 0 0.135098 -0.894581 -2.031803 6 1 0 0.132461 0.902160 -2.028716 7 1 0 2.032082 -0.895768 0.121707 8 1 0 2.029733 0.900972 0.125465 9 1 0 1.772199 -0.000940 1.641235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Se 1.965866 0.000000 3 C 2.952977 1.965866 0.000000 4 H 1.092098 2.508447 3.922312 0.000000 5 H 1.091806 2.557616 3.109192 1.782490 0.000000 6 H 1.091804 2.557654 3.109401 1.782493 1.796746 7 H 3.109072 2.557601 1.091807 4.119403 2.869870 8 H 3.109520 2.557670 1.091803 4.119867 3.386365 9 H 3.922312 2.508447 1.092098 4.805948 4.119455 6 7 8 9 6 H 0.000000 7 H 3.386063 0.000000 8 H 2.870564 1.796746 0.000000 9 H 4.119814 1.782476 1.782506 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 1.476488 -0.823261 0.000002 2 34 0 0.000000 0.474665 0.000002 3 6 0 -1.476489 -0.823261 0.000008 4 1 0 2.402974 -0.245072 -0.000174 5 1 0 1.434996 -1.442423 -0.898306 6 1 0 1.435220 -1.442246 0.898440 7 1 0 -1.434874 -1.442536 -0.898217 8 1 0 -1.435344 -1.442132 0.898529 9 1 0 -2.402974 -0.245071 -0.000396 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2927913 6.6923836 4.4424711 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.790158628355 -1.555737571136 0.000003349651 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 2.790158628355 -1.555737571136 0.000003349651 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 2.790158628355 -1.555737571136 0.000003349651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.790158628355 -1.555737571136 0.000003349651 0.8000000000D+00 0.1000000000D+01 Atom Se2 Shell 5 S 8 bf 16 - 16 0.000000000000 0.896986823985 0.000003577704 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 Se2 Shell 6 S 2 bf 17 - 17 0.000000000000 0.896986823985 0.000003577704 0.3366000000D+02 0.3079889918D+00 0.1445000000D+02 0.7186892176D+00 Atom Se2 Shell 7 S 1 bf 18 - 18 0.000000000000 0.896986823985 0.000003577704 0.4378000000D+01 0.1000000000D+01 Atom Se2 Shell 8 S 1 bf 19 - 19 0.000000000000 0.896986823985 0.000003577704 0.1876000000D+01 0.1000000000D+01 Atom Se2 Shell 9 S 1 bf 20 - 20 0.000000000000 0.896986823985 0.000003577704 0.3592000000D+00 0.1000000000D+01 Atom Se2 Shell 10 S 1 bf 21 - 21 0.000000000000 0.896986823985 0.000003577704 0.1367000000D+00 0.1000000000D+01 Atom Se2 Shell 11 P 6 bf 22 - 24 0.000000000000 0.896986823985 0.000003577704 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 Se2 Shell 12 P 3 bf 25 - 27 0.000000000000 0.896986823985 0.000003577704 0.8309000000D+01 0.2828528490D+00 0.3598000000D+01 0.5216481550D+00 0.1522000000D+01 0.2962794083D+00 Atom Se2 Shell 13 P 1 bf 28 - 30 0.000000000000 0.896986823985 0.000003577704 0.4032000000D+00 0.1000000000D+01 Atom Se2 Shell 14 P 1 bf 31 - 33 0.000000000000 0.896986823985 0.000003577704 0.1231000000D+00 0.1000000000D+01 Atom Se2 Shell 15 D 5 bf 34 - 39 0.000000000000 0.896986823985 0.000003577704 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 Se2 Shell 16 D 1 bf 40 - 45 0.000000000000 0.896986823985 0.000003577704 0.3150000000D+00 0.1000000000D+01 Atom C3 Shell 17 S 6 bf 46 - 46 -2.790159315799 -1.555736988606 0.000015754728 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 18 SP 3 bf 47 - 50 -2.790159315799 -1.555736988606 0.000015754728 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 19 SP 1 bf 51 - 54 -2.790159315799 -1.555736988606 0.000015754728 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 20 D 1 bf 55 - 60 -2.790159315799 -1.555736988606 0.000015754728 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 21 S 3 bf 61 - 61 4.540962755890 -0.463118743556 -0.000329256678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 22 S 1 bf 62 - 62 4.540962755890 -0.463118743556 -0.000329256678 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 23 S 3 bf 63 - 63 2.711749886731 -2.725784592481 -1.697552329910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 24 S 1 bf 64 - 64 2.711749886731 -2.725784592481 -1.697552329910 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 25 S 3 bf 65 - 65 2.712173556244 -2.725450092197 1.697805412092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 26 S 1 bf 66 - 66 2.712173556244 -2.725450092197 1.697805412092 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 S 3 bf 67 - 67 -2.711519252707 -2.725998344281 -1.697384548192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 28 S 1 bf 68 - 68 -2.711519252707 -2.725998344281 -1.697384548192 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 69 - 69 -2.712406256578 -2.725235157437 1.697972890988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 70 - 70 -2.712406256578 -2.725235157437 1.697972890988 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 71 - 71 -4.540962933526 -0.463117727073 -0.000748436526 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 -4.540962933526 -0.463117727073 -0.000748436526 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 184.9937664299 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= 4187138. 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) = -2479.20265110 A.U. after 13 cycles Convg = 0.7600D-08 -V/T = 2.0043 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 0.20626202D+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. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 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 -- -453.83258 -57.43412 -52.11774 -52.11664 -52.11356 Alpha occ. eigenvalues -- -10.20512 -10.20512 -7.69068 -5.73689 -5.73292 Alpha occ. eigenvalues -- -5.72263 -2.09397 -2.09365 -2.08500 -2.08181 Alpha occ. eigenvalues -- -2.07998 -0.76127 -0.69695 -0.58879 -0.43120 Alpha occ. eigenvalues -- -0.43018 -0.41573 -0.40910 -0.34343 -0.29965 Alpha occ. eigenvalues -- -0.20328 Alpha virt. eigenvalues -- 0.02829 0.06510 0.09477 0.13691 0.14883 Alpha virt. eigenvalues -- 0.15653 0.17120 0.17870 0.30284 0.40765 Alpha virt. eigenvalues -- 0.43934 0.44290 0.44597 0.45199 0.47792 Alpha virt. eigenvalues -- 0.54751 0.55065 0.61212 0.68550 0.70414 Alpha virt. eigenvalues -- 0.71874 0.73226 0.86437 0.87088 0.87958 Alpha virt. eigenvalues -- 0.90159 0.91110 0.93886 1.00341 1.23587 Alpha virt. eigenvalues -- 1.29243 1.51479 1.66518 1.69114 1.74513 Alpha virt. eigenvalues -- 1.79977 2.07911 2.12477 2.22222 2.24464 Alpha virt. eigenvalues -- 2.24483 2.25706 4.13661 4.19182 7.98402 Alpha virt. eigenvalues -- 70.81329 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -453.83258 -57.43412 -52.11774 -52.11664 -52.11356 1 1 C 1S -0.00001 -0.00009 -0.00028 0.00015 0.00000 2 2S -0.00016 -0.00115 -0.00243 0.00178 0.00000 3 2PX 0.00031 0.00251 -0.00035 0.00045 0.00000 4 2PY -0.00029 -0.00240 0.00042 -0.00042 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S -0.00001 0.00011 0.00576 -0.00244 0.00000 7 3PX -0.00073 -0.00601 -0.00121 -0.00020 0.00000 8 3PY 0.00054 0.00442 0.00064 -0.00034 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00048 10 4XX 0.00002 0.00000 0.00069 -0.00094 0.00000 11 4YY -0.00005 -0.00048 0.00052 -0.00053 0.00000 12 4ZZ -0.00004 -0.00032 -0.00074 0.00050 0.00000 13 4XY -0.00004 -0.00020 -0.00156 0.00133 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 16 2 Se 1S 0.99748 -0.41867 0.00000 -0.00041 0.00000 17 2S 0.03159 1.18813 0.00000 0.00261 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0.02183 45 12YZ 0.02185 46 3 C 1S 1.99185 47 2S 0.68112 48 2PX 0.66374 49 2PY 0.68098 50 2PZ 0.73568 51 3S 0.68453 52 3PX 0.35092 53 3PY 0.35210 54 3PZ 0.35713 55 4XX 0.00047 56 4YY -0.00071 57 4ZZ 0.00748 58 4XY 0.00733 59 4XZ 0.00142 60 4YZ 0.01224 61 4 H 1S 0.52264 62 2S 0.29909 63 5 H 1S 0.52424 64 2S 0.30056 65 6 H 1S 0.52424 66 2S 0.30056 67 7 H 1S 0.52424 68 2S 0.30057 69 8 H 1S 0.52424 70 2S 0.30056 71 9 H 1S 0.52264 72 2S 0.29909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157376 0.280868 -0.012227 0.370561 0.366407 0.366410 2 Se 0.280868 33.673449 0.280868 -0.031169 -0.042001 -0.042001 3 C -0.012227 0.280868 5.157376 0.001507 -0.002323 -0.002320 4 H 0.370561 -0.031169 0.001507 0.532406 -0.025747 -0.025751 5 H 0.366407 -0.042001 -0.002323 -0.025747 0.560412 -0.035413 6 H 0.366410 -0.042001 -0.002320 -0.025751 -0.035413 0.560413 7 H -0.002324 -0.042000 0.366406 -0.000023 0.004089 -0.000600 8 H -0.002319 -0.042002 0.366411 -0.000023 -0.000600 0.004083 9 H 0.001507 -0.031169 0.370561 -0.000037 -0.000023 -0.000023 7 8 9 1 C -0.002324 -0.002319 0.001507 2 Se -0.042000 -0.042002 -0.031169 3 C 0.366406 0.366411 0.370561 4 H -0.000023 -0.000023 -0.000037 5 H 0.004089 -0.000600 -0.000023 6 H -0.000600 0.004083 -0.000023 7 H 0.560414 -0.035413 -0.025746 8 H -0.035413 0.560411 -0.025752 9 H -0.025746 -0.025752 0.532406 Mulliken atomic charges: 1 1 C -0.526259 2 Se -0.004842 3 C -0.526259 4 H 0.178277 5 H 0.175199 6 H 0.175203 7 H 0.175198 8 H 0.175204 9 H 0.178277 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002421 2 Se -0.004842 3 C 0.002421 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 0.066868 2 Se -0.011302 3 C 0.066868 4 H 0.005020 5 H -0.033119 6 H -0.033118 7 H -0.033117 8 H -0.033120 9 H 0.005020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005651 2 Se -0.011302 3 C 0.005651 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): = 332.6857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.5185 Z= -0.0001 Tot= 1.5185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7960 YY= -32.0707 ZZ= -34.0027 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8271 YY= -0.4475 ZZ= -2.3796 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 12.6142 ZZZ= 0.0010 XYY= 0.0000 XXY= 5.8396 XXZ= -0.0006 XZZ= 0.0000 YZZ= 1.0872 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.2890 YYYY= -140.3564 ZZZZ= -54.4889 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0011 ZZZX= -0.0006 ZZZY= -0.0010 XXYY= -66.2052 XXZZ= -51.6701 YYZZ= -30.3004 XXYZ= -0.0016 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.849937664299D+02 E-N=-6.284490650844D+03 KE= 2.468672201024D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -453.83258 551.14799 2 (A)--O -57.43412 111.89304 3 (A)--O -52.11774 110.23626 4 (A)--O -52.11664 110.24106 5 (A)--O -52.11356 110.26121 6 (A)--O -10.20512 15.88341 7 (A)--O -10.20512 15.88286 8 (A)--O -7.69068 25.39140 9 (A)--O -5.73689 24.02925 10 (A)--O -5.73292 24.03505 11 (A)--O -5.72263 24.05192 12 (A)--O -2.09397 19.16163 13 (A)--O -2.09365 19.18047 14 (A)--O -2.08500 19.18899 15 (A)--O -2.08181 19.19223 16 (A)--O -2.07998 19.18587 17 (A)--O -0.76127 1.88199 18 (A)--O -0.69695 1.37082 19 (A)--O -0.58879 2.46033 20 (A)--O -0.43120 0.98248 21 (A)--O -0.43018 0.97727 22 (A)--O -0.41573 1.09123 23 (A)--O -0.40910 1.01144 24 (A)--O -0.34343 1.63488 25 (A)--O -0.29965 1.96548 26 (A)--O -0.20328 1.99753 27 (A)--V 0.02829 1.79822 28 (A)--V 0.06510 2.22186 29 (A)--V 0.09477 0.99866 30 (A)--V 0.13691 0.84248 31 (A)--V 0.14883 0.86360 32 (A)--V 0.15653 1.16775 33 (A)--V 0.17120 0.92905 34 (A)--V 0.17870 0.96019 35 (A)--V 0.30284 1.43132 36 (A)--V 0.40765 1.83246 37 (A)--V 0.43934 2.53739 38 (A)--V 0.44290 2.05560 39 (A)--V 0.44597 1.93787 40 (A)--V 0.45199 2.75176 41 (A)--V 0.47792 2.95416 42 (A)--V 0.54751 2.18638 43 (A)--V 0.55065 2.22757 44 (A)--V 0.61212 2.00050 45 (A)--V 0.68550 1.97937 46 (A)--V 0.70414 2.03737 47 (A)--V 0.71874 1.98317 48 (A)--V 0.73226 2.59885 49 (A)--V 0.86437 2.79711 50 (A)--V 0.87088 2.60065 51 (A)--V 0.87958 2.69170 52 (A)--V 0.90159 2.64153 53 (A)--V 0.91110 2.57265 54 (A)--V 0.93886 2.73543 55 (A)--V 1.00341 2.93611 56 (A)--V 1.23587 2.18249 57 (A)--V 1.29243 2.31934 58 (A)--V 1.51479 6.12444 59 (A)--V 1.66518 2.84123 60 (A)--V 1.69114 2.89543 61 (A)--V 1.74513 2.96510 62 (A)--V 1.79977 3.08142 63 (A)--V 2.07911 3.52516 64 (A)--V 2.12477 3.66287 65 (A)--V 2.22222 3.58483 66 (A)--V 2.24464 3.61523 67 (A)--V 2.24483 3.61127 68 (A)--V 2.25706 3.63531 69 (A)--V 4.13661 10.11629 70 (A)--V 4.19182 10.19277 71 (A)--V 7.98402 30.82290 72 (A)--V 70.81329 323.79387 Total kinetic energy from orbitals= 2.468672201024D+03 Exact polarizability: 53.258 0.000 43.687 0.000 0.000 34.568 Approx polarizability: 75.429 0.000 65.475 0.000 0.000 50.472 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040160 -0.000001359 0.000003781 2 34 -0.000019562 0.000001780 0.000017248 3 6 -0.000008852 -0.000006967 0.000039337 4 1 0.000015313 0.000000322 -0.000032380 5 1 0.000009546 -0.000000113 0.000000784 6 1 0.000010418 0.000000988 0.000002532 7 1 0.000000759 0.000000762 -0.000009866 8 1 -0.000001522 0.000001905 -0.000010367 9 1 0.000034061 0.000002684 -0.000011069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040160 RMS 0.000016077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) -0.000001( 10) 0.000004( 19) 2 Se -0.000020( 2) 0.000002( 11) 0.000017( 20) 3 C -0.000009( 3) -0.000007( 12) 0.000039( 21) 4 H 0.000015( 4) 0.000000( 13) -0.000032( 22) 5 H 0.000010( 5) 0.000000( 14) 0.000001( 23) 6 H 0.000010( 6) 0.000001( 15) 0.000003( 24) 7 H 0.000001( 7) 0.000001( 16) -0.000010( 25) 8 H -0.000002( 8) 0.000002( 17) -0.000010( 26) 9 H 0.000034( 9) 0.000003( 18) -0.000011( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000040160 RMS 0.000016077 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 184.9937664299 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 184.9937664179 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= 4187086. SCF Done: E(RB+HF-LYP) = -2479.20274619 A.U. after 9 cycles Convg = 0.1798D-08 -V/T = 2.0043 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 0.20626202D+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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83259 -57.43413 -52.11776 -52.11665 -52.11357 Alpha occ. eigenvalues -- -10.20796 -10.20230 -7.69069 -5.73691 -5.73293 Alpha occ. eigenvalues -- -5.72264 -2.09398 -2.09366 -2.08501 -2.08182 Alpha occ. eigenvalues -- -2.07999 -0.76137 -0.69692 -0.58877 -0.43183 Alpha occ. eigenvalues -- -0.43061 -0.41516 -0.40869 -0.34341 -0.29964 Alpha occ. eigenvalues -- -0.20328 Alpha virt. eigenvalues -- 0.02824 0.06511 0.09449 0.13607 0.14834 Alpha virt. eigenvalues -- 0.15719 0.17167 0.17913 0.30283 0.40765 Alpha virt. eigenvalues -- 0.43929 0.44279 0.44603 0.45198 0.47794 Alpha virt. eigenvalues -- 0.54592 0.55227 0.61213 0.68505 0.70460 Alpha virt. eigenvalues -- 0.71867 0.73234 0.86402 0.87061 0.87932 Alpha virt. eigenvalues -- 0.90215 0.91135 0.93872 1.00361 1.23577 Alpha virt. eigenvalues -- 1.29254 1.51478 1.66512 1.69099 1.74526 Alpha virt. eigenvalues -- 1.79982 2.07895 2.12490 2.22183 2.24412 Alpha virt. eigenvalues -- 2.24502 2.25776 4.13645 4.19197 7.98401 Alpha virt. eigenvalues -- 70.81328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160560 0.280573 -0.012229 0.369005 0.366119 0.366121 2 Se 0.280573 33.673616 0.280978 -0.031489 -0.041983 -0.041983 3 C -0.012229 0.280978 5.154613 0.001523 -0.002243 -0.002240 4 H 0.369005 -0.031489 0.001523 0.544850 -0.026546 -0.026550 5 H 0.366119 -0.041983 -0.002243 -0.026546 0.563256 -0.035805 6 H 0.366121 -0.041983 -0.002240 -0.026550 -0.035805 0.563259 7 H -0.002402 -0.042021 0.366670 -0.000024 0.004090 -0.000600 8 H -0.002397 -0.042023 0.366676 -0.000024 -0.000600 0.004084 9 H 0.001490 -0.030849 0.371918 -0.000037 -0.000023 -0.000023 7 8 9 1 C -0.002402 -0.002397 0.001490 2 Se -0.042021 -0.042023 -0.030849 3 C 0.366670 0.366676 0.371918 4 H -0.000024 -0.000024 -0.000037 5 H 0.004090 -0.000600 -0.000023 6 H -0.000600 0.004084 -0.000023 7 H 0.557606 -0.035037 -0.024958 8 H -0.035037 0.557598 -0.024963 9 H -0.024958 -0.024963 0.520249 Mulliken atomic charges: 1 1 C -0.526840 2 Se -0.004819 3 C -0.525665 4 H 0.169293 5 H 0.173736 6 H 0.173737 7 H 0.176677 8 H 0.176686 9 H 0.187196 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010074 2 Se -0.004819 3 C 0.014893 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 0.065492 2 Se -0.011263 3 C 0.068170 4 H -0.003209 5 H -0.035227 6 H -0.035228 7 H -0.030985 8 H -0.030984 9 H 0.013234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008171 2 Se -0.011263 3 C 0.019434 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): = 332.6870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2558 Y= -1.5186 Z= -0.0001 Tot= 1.5400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7977 YY= -32.0707 ZZ= -34.0028 XY= 0.0942 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= -0.4470 ZZ= -2.3791 XY= 0.0942 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5238 YYY= 12.6142 ZZZ= 0.0010 XYY= -0.3330 XXY= 5.8393 XXZ= -0.0006 XZZ= -0.1480 YZZ= 1.0872 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.3096 YYYY= -140.3577 ZZZZ= -54.4890 XXXY= 0.7362 XXXZ= 0.0015 YYYX= 0.3365 YYYZ= 0.0011 ZZZX= -0.0007 ZZZY= -0.0010 XXYY= -66.2069 XXZZ= -51.6713 YYZZ= -30.3006 XXYZ= -0.0016 YYXZ= -0.0001 ZZXY= 0.0931 N-N= 1.849937664179D+02 E-N=-6.284490338101D+03 KE= 2.468672198323D+03 Exact polarizability: 53.261 0.057 43.691 0.000 0.000 34.568 Approx polarizability: 75.435 0.063 65.477 0.000 0.000 50.472 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175287 0.000181619 -0.000001337 2 34 -0.000016096 0.000036281 0.000001854 3 6 -0.000227448 -0.000136653 -0.000006826 4 1 0.000216642 0.000005179 0.000000210 5 1 0.000005743 -0.000191179 0.000006888 6 1 0.000003869 -0.000190731 -0.000005958 7 1 0.000017129 0.000177129 -0.000011520 8 1 0.000019053 0.000178617 0.000014004 9 1 0.000156395 -0.000060262 0.000002685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227448 RMS 0.000113550 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 184.9937664299 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 184.9937664420 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= 4187086. SCF Done: E(RB+HF-LYP) = -2479.20274619 A.U. after 9 cycles Convg = 0.1798D-08 -V/T = 2.0043 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 0.20626202D+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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83259 -57.43413 -52.11776 -52.11665 -52.11357 Alpha occ. eigenvalues -- -10.20796 -10.20230 -7.69069 -5.73691 -5.73293 Alpha occ. eigenvalues -- -5.72264 -2.09398 -2.09366 -2.08501 -2.08182 Alpha occ. eigenvalues -- -2.07999 -0.76137 -0.69692 -0.58877 -0.43183 Alpha occ. eigenvalues -- -0.43061 -0.41516 -0.40869 -0.34341 -0.29964 Alpha occ. eigenvalues -- -0.20328 Alpha virt. eigenvalues -- 0.02824 0.06511 0.09449 0.13607 0.14834 Alpha virt. eigenvalues -- 0.15719 0.17167 0.17913 0.30283 0.40765 Alpha virt. eigenvalues -- 0.43929 0.44279 0.44603 0.45198 0.47794 Alpha virt. eigenvalues -- 0.54592 0.55227 0.61213 0.68505 0.70460 Alpha virt. eigenvalues -- 0.71867 0.73234 0.86402 0.87061 0.87932 Alpha virt. eigenvalues -- 0.90215 0.91135 0.93872 1.00361 1.23577 Alpha virt. eigenvalues -- 1.29254 1.51478 1.66512 1.69099 1.74526 Alpha virt. eigenvalues -- 1.79982 2.07895 2.12490 2.22183 2.24412 Alpha virt. eigenvalues -- 2.24502 2.25776 4.13645 4.19197 7.98401 Alpha virt. eigenvalues -- 70.81328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154613 0.280978 -0.012229 0.371918 0.366671 0.366674 2 Se 0.280978 33.673616 0.280573 -0.030849 -0.042022 -0.042022 3 C -0.012229 0.280573 5.160560 0.001490 -0.002401 -0.002398 4 H 0.371918 -0.030849 0.001490 0.520249 -0.024958 -0.024962 5 H 0.366671 -0.042022 -0.002401 -0.024958 0.557603 -0.035037 6 H 0.366674 -0.042022 -0.002398 -0.024962 -0.035037 0.557601 7 H -0.002244 -0.041981 0.366118 -0.000023 0.004090 -0.000600 8 H -0.002240 -0.041984 0.366122 -0.000023 -0.000600 0.004084 9 H 0.001523 -0.031489 0.369005 -0.000037 -0.000024 -0.000024 7 8 9 1 C -0.002244 -0.002240 0.001523 2 Se -0.041981 -0.041984 -0.031489 3 C 0.366118 0.366122 0.369005 4 H -0.000023 -0.000023 -0.000037 5 H 0.004090 -0.000600 -0.000024 6 H -0.000600 0.004084 -0.000024 7 H 0.563256 -0.035805 -0.026545 8 H -0.035805 0.563259 -0.026551 9 H -0.026545 -0.026551 0.544850 Mulliken atomic charges: 1 1 C -0.525665 2 Se -0.004819 3 C -0.526841 4 H 0.187196 5 H 0.176679 6 H 0.176684 7 H 0.173735 8 H 0.173738 9 H 0.169293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014893 2 Se -0.004819 3 C -0.010074 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 0.068170 2 Se -0.011263 3 C 0.065492 4 H 0.013234 5 H -0.030986 6 H -0.030983 7 H -0.035224 8 H -0.035230 9 H -0.003209 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019434 2 Se -0.011263 3 C -0.008171 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): = 332.6870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2558 Y= -1.5186 Z= -0.0001 Tot= 1.5400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7977 YY= -32.0707 ZZ= -34.0028 XY= -0.0942 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= -0.4470 ZZ= -2.3791 XY= -0.0942 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5238 YYY= 12.6142 ZZZ= 0.0010 XYY= 0.3330 XXY= 5.8393 XXZ= -0.0006 XZZ= 0.1480 YZZ= 1.0872 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.3096 YYYY= -140.3577 ZZZZ= -54.4890 XXXY= -0.7362 XXXZ= 0.0010 YYYX= -0.3365 YYYZ= 0.0012 ZZZX= -0.0006 ZZZY= -0.0010 XXYY= -66.2069 XXZZ= -51.6713 YYZZ= -30.3006 XXYZ= -0.0015 YYXZ= -0.0001 ZZXY= -0.0931 N-N= 1.849937664420D+02 E-N=-6.284490338112D+03 KE= 2.468672198322D+03 Exact polarizability: 53.261 -0.057 43.691 0.000 0.000 34.568 Approx polarizability: 75.435 -0.063 65.477 0.000 0.000 50.472 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227483 -0.000136672 -0.000001261 2 34 0.000016072 0.000036281 0.000001815 3 6 0.000175323 0.000181639 -0.000006943 4 1 -0.000156424 -0.000060274 0.000000279 5 1 -0.000017141 0.000177607 -0.000012351 6 1 -0.000019035 0.000178154 0.000013131 7 1 -0.000005719 -0.000191596 0.000007794 8 1 -0.000003887 -0.000190330 -0.000005010 9 1 -0.000216671 0.000005191 0.000002547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227483 RMS 0.000113562 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 184.9937664299 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 184.9937664299 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= 4187086. SCF Done: E(RB+HF-LYP) = -2479.20385809 A.U. after 8 cycles Convg = 0.3596D-08 -V/T = 2.0043 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 0.20626215D+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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83223 -57.43379 -52.11740 -52.11630 -52.11325 Alpha occ. eigenvalues -- -10.20321 -10.20320 -7.69034 -5.73652 -5.73256 Alpha occ. eigenvalues -- -5.72238 -2.09357 -2.09326 -2.08469 -2.08151 Alpha occ. eigenvalues -- -2.07971 -0.75987 -0.69487 -0.58747 -0.42942 Alpha occ. eigenvalues -- -0.42775 -0.41374 -0.40653 -0.34214 -0.29926 Alpha occ. eigenvalues -- -0.20317 Alpha virt. eigenvalues -- 0.02855 0.06579 0.09747 0.13854 0.15278 Alpha virt. eigenvalues -- 0.15814 0.17477 0.18157 0.30253 0.40841 Alpha virt. eigenvalues -- 0.43997 0.44257 0.44708 0.45154 0.47799 Alpha virt. eigenvalues -- 0.54874 0.55290 0.61419 0.68667 0.70514 Alpha virt. eigenvalues -- 0.72081 0.73284 0.86567 0.87404 0.88153 Alpha virt. eigenvalues -- 0.90364 0.91452 0.94125 1.00557 1.23729 Alpha virt. eigenvalues -- 1.29456 1.51456 1.66711 1.69301 1.74697 Alpha virt. eigenvalues -- 1.80159 2.08095 2.12667 2.22439 2.24682 Alpha virt. eigenvalues -- 2.24682 2.25907 4.13860 4.19385 7.98418 Alpha virt. eigenvalues -- 70.81324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154166 0.280446 -0.012754 0.369446 0.367857 0.367859 2 Se 0.280446 33.693410 0.280446 -0.031677 -0.041882 -0.041881 3 C -0.012754 0.280446 5.154166 0.001506 -0.002211 -0.002208 4 H 0.369446 -0.031677 0.001506 0.537751 -0.025681 -0.025686 5 H 0.367857 -0.041882 -0.002211 -0.025681 0.552061 -0.034197 6 H 0.367859 -0.041881 -0.002208 -0.025686 -0.034197 0.552063 7 H -0.002212 -0.041880 0.367856 -0.000022 0.003960 -0.000580 8 H -0.002208 -0.041882 0.367860 -0.000022 -0.000579 0.003954 9 H 0.001506 -0.031677 0.369446 -0.000038 -0.000022 -0.000022 7 8 9 1 C -0.002212 -0.002208 0.001506 2 Se -0.041880 -0.041882 -0.031677 3 C 0.367856 0.367860 0.369446 4 H -0.000022 -0.000022 -0.000038 5 H 0.003960 -0.000579 -0.000022 6 H -0.000580 0.003954 -0.000022 7 H 0.552062 -0.034197 -0.025681 8 H -0.034197 0.552063 -0.025686 9 H -0.025681 -0.025686 0.537751 Mulliken atomic charges: 1 1 C -0.524105 2 Se -0.023422 3 C -0.524105 4 H 0.174423 5 H 0.180695 6 H 0.180697 7 H 0.180695 8 H 0.180698 9 H 0.174423 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011711 2 Se -0.023422 3 C 0.011711 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 0.068523 2 Se -0.028946 3 C 0.068523 4 H 0.002046 5 H -0.028048 6 H -0.028048 7 H -0.028046 8 H -0.028050 9 H 0.002046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014473 2 Se -0.028946 3 C 0.014473 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): = 332.5543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.7284 Z= -0.0001 Tot= 1.7284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7596 YY= -31.9624 ZZ= -33.9707 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8046 YY= -0.3981 ZZ= -2.4065 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 11.9073 ZZZ= 0.0010 XYY= 0.0000 XXY= 5.4241 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.8724 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.4369 YYYY= -139.7846 ZZZZ= -54.3838 XXXY= 0.0000 XXXZ= 0.0012 YYYX= 0.0000 YYYZ= 0.0012 ZZZX= -0.0006 ZZZY= -0.0010 XXYY= -65.6620 XXZZ= -51.5286 YYZZ= -30.0979 XXYZ= -0.0016 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.849937664299D+02 E-N=-6.284538567382D+03 KE= 2.468669716477D+03 Exact polarizability: 53.316 0.000 43.703 0.000 0.000 34.490 Approx polarizability: 75.489 0.000 65.509 0.000 0.000 50.379 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343501 -0.000065545 -0.000001315 2 34 -0.000000012 -0.000117851 0.000001891 3 6 -0.000343465 -0.000065525 -0.000006884 4 1 0.000092635 -0.000083285 0.000000215 5 1 -0.000123662 0.000103654 0.000141639 6 1 -0.000125624 0.000104094 -0.000140765 7 1 0.000123643 0.000103239 0.000142517 8 1 0.000125648 0.000104493 -0.000139845 9 1 -0.000092664 -0.000083273 0.000002547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343501 RMS 0.000132579 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 184.9937664299 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 184.9937664299 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= 4187086. SCF Done: E(RB+HF-LYP) = -2479.20160013 A.U. after 8 cycles Convg = 0.3605D-08 -V/T = 2.0043 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 0.20626189D+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. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83296 -57.43447 -52.11811 -52.11700 -52.11389 Alpha occ. eigenvalues -- -10.20705 -10.20705 -7.69104 -5.73729 -5.73331 Alpha occ. eigenvalues -- -5.72291 -2.09438 -2.09407 -2.08533 -2.08213 Alpha occ. eigenvalues -- -2.08027 -0.76270 -0.69906 -0.59012 -0.43299 Alpha occ. eigenvalues -- -0.43264 -0.41773 -0.41170 -0.34473 -0.30005 Alpha occ. eigenvalues -- -0.20340 Alpha virt. eigenvalues -- 0.02800 0.06434 0.09201 0.13535 0.14487 Alpha virt. eigenvalues -- 0.15472 0.16762 0.17603 0.30311 0.40684 Alpha virt. eigenvalues -- 0.43864 0.44320 0.44485 0.45249 0.47786 Alpha virt. eigenvalues -- 0.54633 0.54841 0.61007 0.68433 0.70313 Alpha virt. eigenvalues -- 0.71666 0.73167 0.86305 0.86771 0.87761 Alpha virt. eigenvalues -- 0.89947 0.90767 0.93654 1.00126 1.23445 Alpha virt. eigenvalues -- 1.29030 1.51500 1.66323 1.68925 1.74328 Alpha virt. eigenvalues -- 1.79794 2.07726 2.12285 2.22004 2.24245 Alpha virt. eigenvalues -- 2.24283 2.25504 4.13461 4.18977 7.98384 Alpha virt. eigenvalues -- 70.81333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160876 0.281161 -0.011676 0.371643 0.364870 0.364873 2 Se 0.281161 33.653772 0.281161 -0.030665 -0.042122 -0.042121 3 C -0.011676 0.281161 5.160876 0.001508 -0.002438 -0.002435 4 H 0.371643 -0.030665 0.001508 0.527085 -0.025811 -0.025815 5 H 0.364870 -0.042122 -0.002438 -0.025811 0.568893 -0.036655 6 H 0.364873 -0.042121 -0.002435 -0.025815 -0.036655 0.568892 7 H -0.002439 -0.042120 0.364869 -0.000024 0.004222 -0.000621 8 H -0.002434 -0.042123 0.364875 -0.000024 -0.000621 0.004216 9 H 0.001508 -0.030665 0.371643 -0.000037 -0.000024 -0.000024 7 8 9 1 C -0.002439 -0.002434 0.001508 2 Se -0.042120 -0.042123 -0.030665 3 C 0.364869 0.364875 0.371643 4 H -0.000024 -0.000024 -0.000037 5 H 0.004222 -0.000621 -0.000024 6 H -0.000621 0.004216 -0.000024 7 H 0.568896 -0.036655 -0.025810 8 H -0.036655 0.568889 -0.025816 9 H -0.025810 -0.025816 0.527085 Mulliken atomic charges: 1 1 C -0.528381 2 Se 0.013723 3 C -0.528381 4 H 0.182141 5 H 0.169687 6 H 0.169691 7 H 0.169685 8 H 0.169694 9 H 0.182141 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006861 2 Se 0.013723 3 C -0.006861 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 0.065192 2 Se 0.006326 3 C 0.065192 4 H 0.008046 5 H -0.038201 6 H -0.038200 7 H -0.038200 8 H -0.038201 9 H 0.008046 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003163 2 Se 0.006326 3 C -0.003163 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): = 332.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.3087 Z= -0.0001 Tot= 1.3087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8328 YY= -32.1808 ZZ= -34.0354 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8502 YY= -0.4978 ZZ= -2.3524 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.3220 ZZZ= 0.0010 XYY= 0.0000 XXY= 6.2553 XXZ= -0.0007 XZZ= 0.0000 YZZ= 1.3029 YYZ= -0.0004 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1439 YYYY= -140.9403 ZZZZ= -54.5968 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= -0.0006 ZZZY= -0.0010 XXYY= -66.7522 XXZZ= -51.8138 YYZZ= -30.5064 XXYZ= -0.0015 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.849937664299D+02 E-N=-6.284441929791D+03 KE= 2.468674619273D+03 Exact polarizability: 53.203 0.000 43.678 0.000 0.000 34.647 Approx polarizability: 75.373 0.000 65.447 0.000 0.000 50.568 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289876 0.000126494 -0.000001283 2 34 -0.000000012 0.000221709 0.000001779 3 6 0.000289912 0.000126513 -0.000006886 4 1 -0.000063993 0.000024876 0.000000276 5 1 0.000109741 -0.000131397 -0.000149038 6 1 0.000107931 -0.000130836 0.000149871 7 1 -0.000109713 -0.000131881 -0.000148180 8 1 -0.000107954 -0.000130367 0.000150771 9 1 0.000063964 0.000024888 0.000002691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289912 RMS 0.000131126 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 184.9937664299 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 184.9937664299 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= 4187086. SCF Done: E(RB+HF-LYP) = -2479.20271286 A.U. after 8 cycles Convg = 0.5708D-08 -V/T = 2.0043 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 0.20626202D+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. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83259 -57.43413 -52.11775 -52.11665 -52.11357 Alpha occ. eigenvalues -- -10.20513 -10.20512 -7.69069 -5.73690 -5.73293 Alpha occ. eigenvalues -- -5.72264 -2.09397 -2.09366 -2.08501 -2.08182 Alpha occ. eigenvalues -- -2.07999 -0.76128 -0.69696 -0.58880 -0.43129 Alpha occ. eigenvalues -- -0.43010 -0.41577 -0.40907 -0.34343 -0.29966 Alpha occ. eigenvalues -- -0.20328 Alpha virt. eigenvalues -- 0.02828 0.06508 0.09469 0.13678 0.14904 Alpha virt. eigenvalues -- 0.15643 0.17085 0.17913 0.30281 0.40764 Alpha virt. eigenvalues -- 0.43933 0.44289 0.44597 0.45200 0.47793 Alpha virt. eigenvalues -- 0.54750 0.55065 0.61212 0.68550 0.70408 Alpha virt. eigenvalues -- 0.71879 0.73226 0.86436 0.87082 0.87955 Alpha virt. eigenvalues -- 0.90162 0.91111 0.93889 1.00343 1.23588 Alpha virt. eigenvalues -- 1.29243 1.51478 1.66517 1.69113 1.74512 Alpha virt. eigenvalues -- 1.79977 2.07910 2.12476 2.22222 2.24464 Alpha virt. eigenvalues -- 2.24483 2.25705 4.13661 4.19181 7.98401 Alpha virt. eigenvalues -- 70.81328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157482 0.280843 -0.012221 0.370568 0.367836 0.364862 2 Se 0.280843 33.673528 0.280843 -0.031171 -0.040992 -0.043019 3 C -0.012221 0.280843 5.157482 0.001507 -0.002321 -0.002322 4 H 0.370568 -0.031171 0.001507 0.532397 -0.025111 -0.026392 5 H 0.367836 -0.040992 -0.002321 -0.025111 0.550477 -0.035410 6 H 0.364862 -0.043019 -0.002322 -0.026392 -0.035410 0.570507 7 H -0.002322 -0.040991 0.367834 -0.000023 0.004007 -0.000600 8 H -0.002321 -0.043020 0.364863 -0.000024 -0.000600 0.004166 9 H 0.001507 -0.031170 0.370568 -0.000037 -0.000023 -0.000024 7 8 9 1 C -0.002322 -0.002321 0.001507 2 Se -0.040991 -0.043020 -0.031170 3 C 0.367834 0.364863 0.370568 4 H -0.000023 -0.000024 -0.000037 5 H 0.004007 -0.000600 -0.000023 6 H -0.000600 0.004166 -0.000024 7 H 0.550480 -0.035410 -0.025110 8 H -0.035410 0.570507 -0.026392 9 H -0.025110 -0.026392 0.532395 Mulliken atomic charges: 1 1 C -0.526231 2 Se -0.004850 3 C -0.526232 4 H 0.178286 5 H 0.182137 6 H 0.168233 7 H 0.182135 8 H 0.168234 9 H 0.178288 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002425 2 Se -0.004850 3 C 0.002425 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 0.066839 2 Se -0.011276 3 C 0.066838 4 H 0.005046 5 H -0.027342 6 H -0.038905 7 H -0.027340 8 H -0.038907 9 H 0.005048 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005638 2 Se -0.011276 3 C 0.005638 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): = 332.6865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.5183 Z= -0.1661 Tot= 1.5274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7959 YY= -32.0712 ZZ= -34.0034 XY= 0.0000 XZ= 0.0001 YZ= 0.0963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8276 YY= -0.4477 ZZ= -2.3799 XY= 0.0000 XZ= 0.0001 YZ= 0.0963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 12.6155 ZZZ= -0.3594 XYY= 0.0000 XXY= 5.8401 XXZ= -0.2926 XZZ= 0.0000 YZZ= 1.0879 YYZ= -0.2866 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.2875 YYYY= -140.3600 ZZZZ= -54.4921 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.3853 ZZZX= -0.0006 ZZZY= 0.2230 XXYY= -66.2065 XXZZ= -51.6715 YYZZ= -30.3024 XXYZ= 0.2997 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.849937664299D+02 E-N=-6.284490272173D+03 KE= 2.468672156072D+03 Exact polarizability: 53.258 0.000 43.690 0.000 -0.079 34.568 Approx polarizability: 75.429 0.000 65.476 0.000 -0.112 50.474 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023688 0.000038852 -0.000082633 2 34 -0.000000018 0.000026909 0.000251478 3 6 -0.000023621 0.000038916 -0.000088222 4 1 0.000014649 -0.000033280 -0.000160771 5 1 -0.000007155 0.000158474 0.000050478 6 1 -0.000007927 -0.000177514 0.000067904 7 1 0.000007127 0.000158028 0.000051320 8 1 0.000007894 -0.000177079 0.000068843 9 1 -0.000014636 -0.000033305 -0.000158398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251478 RMS 0.000098886 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 184.9937664299 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 184.9937664299 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= 4187086. SCF Done: E(RB+HF-LYP) = -2479.20271278 A.U. after 8 cycles Convg = 0.5726D-08 -V/T = 2.0043 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 0.20626202D+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. Inv2: IOpt= 1 Iter= 1 AM= 4.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -453.83259 -57.43413 -52.11775 -52.11665 -52.11357 Alpha occ. eigenvalues -- -10.20513 -10.20512 -7.69069 -5.73690 -5.73293 Alpha occ. eigenvalues -- -5.72264 -2.09397 -2.09366 -2.08501 -2.08182 Alpha occ. eigenvalues -- -2.07999 -0.76128 -0.69696 -0.58880 -0.43129 Alpha occ. eigenvalues -- -0.43010 -0.41577 -0.40907 -0.34343 -0.29966 Alpha occ. eigenvalues -- -0.20328 Alpha virt. eigenvalues -- 0.02828 0.06508 0.09469 0.13677 0.14904 Alpha virt. eigenvalues -- 0.15643 0.17086 0.17912 0.30281 0.40764 Alpha virt. eigenvalues -- 0.43933 0.44289 0.44597 0.45200 0.47793 Alpha virt. eigenvalues -- 0.54750 0.55065 0.61212 0.68550 0.70408 Alpha virt. eigenvalues -- 0.71879 0.73226 0.86436 0.87081 0.87955 Alpha virt. eigenvalues -- 0.90162 0.91111 0.93889 1.00343 1.23587 Alpha virt. eigenvalues -- 1.29243 1.51478 1.66517 1.69113 1.74512 Alpha virt. eigenvalues -- 1.79977 2.07910 2.12476 2.22222 2.24464 Alpha virt. eigenvalues -- 2.24483 2.25705 4.13661 4.19181 7.98401 Alpha virt. eigenvalues -- 70.81328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157481 0.280843 -0.012221 0.370567 0.364859 0.367838 2 Se 0.280843 33.673529 0.280843 -0.031171 -0.043019 -0.040992 3 C -0.012221 0.280843 5.157481 0.001507 -0.002325 -0.002318 4 H 0.370567 -0.031171 0.001507 0.532401 -0.026388 -0.025115 5 H 0.364859 -0.043019 -0.002325 -0.026388 0.570505 -0.035410 6 H 0.367838 -0.040992 -0.002318 -0.025115 -0.035410 0.550476 7 H -0.002326 -0.043018 0.364858 -0.000024 0.004172 -0.000600 8 H -0.002317 -0.040993 0.367839 -0.000023 -0.000600 0.004001 9 H 0.001507 -0.031171 0.370567 -0.000037 -0.000024 -0.000023 7 8 9 1 C -0.002326 -0.002317 0.001507 2 Se -0.043018 -0.040993 -0.031171 3 C 0.364858 0.367839 0.370567 4 H -0.000024 -0.000023 -0.000037 5 H 0.004172 -0.000600 -0.000024 6 H -0.000600 0.004001 -0.000023 7 H 0.570506 -0.035410 -0.026387 8 H -0.035410 0.550474 -0.025116 9 H -0.026387 -0.025116 0.532403 Mulliken atomic charges: 1 1 C -0.526231 2 Se -0.004850 3 C -0.526231 4 H 0.178283 5 H 0.168231 6 H 0.182142 7 H 0.168230 8 H 0.182144 9 H 0.178281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002425 2 Se -0.004850 3 C 0.002425 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 0.066839 2 Se -0.011277 3 C 0.066839 4 H 0.005044 5 H -0.038905 6 H -0.027340 7 H -0.038902 8 H -0.027341 9 H 0.005043 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005638 2 Se -0.011277 3 C 0.005638 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): = 332.6865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.5183 Z= 0.1660 Tot= 1.5274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7959 YY= -32.0712 ZZ= -34.0034 XY= 0.0000 XZ= 0.0001 YZ= -0.0964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8276 YY= -0.4477 ZZ= -2.3799 XY= 0.0000 XZ= 0.0001 YZ= -0.0964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 12.6156 ZZZ= 0.3614 XYY= 0.0000 XXY= 5.8399 XXZ= 0.2913 XZZ= 0.0000 YZZ= 1.0879 YYZ= 0.2857 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.2880 YYYY= -140.3603 ZZZZ= -54.4919 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= -0.3830 ZZZX= -0.0006 ZZZY= -0.2249 XXYY= -66.2064 XXZZ= -51.6713 YYZZ= -30.3023 XXYZ= -0.3028 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.849937664299D+02 E-N=-6.284490271380D+03 KE= 2.468672156146D+03 Exact polarizability: 53.258 0.000 43.690 0.000 0.078 34.568 Approx polarizability: 75.429 0.000 65.476 0.000 0.111 50.473 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023708 0.000038794 0.000080029 2 34 -0.000000006 0.000026951 -0.000247806 3 6 -0.000023704 0.000038769 0.000074440 4 1 0.000014715 -0.000033216 0.000161261 5 1 -0.000006113 -0.000178020 -0.000067003 6 1 -0.000009115 0.000158964 -0.000049666 7 1 0.000006152 -0.000178470 -0.000066106 8 1 0.000009149 0.000159395 -0.000048782 9 1 -0.000014786 -0.000033167 0.000163633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247806 RMS 0.000098469 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= 3.2399262556D-06 Isotropic polarizability= 43.84 Bohr**3. 1 2 3 1 0.532580D+02 2 0.000000D+00 0.436893D+02 3 0.280395D-04 -0.262645D-03 0.345672D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.9322571017D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.2321084199D-04 Max difference in off-diagonal hyperpolarizabilities= 6.3313233298D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.172994D-04 K= 2 block: 1 2 1 0.300480D+02 2 -0.502070D-05 0.642113D+01 K= 3 block: 1 2 3 1 -0.861207D-02 2 0.653766D-02 -0.120074D-01 3 -0.108697D-04 -0.415632D+02 0.256454D-01 Full mass-weighted force constant matrix: Low frequencies --- -15.1282 -11.7405 -0.0033 0.0107 0.0138 11.9357 Low frequencies --- 154.1389 159.3658 214.2251 Diagonal vibrational polarizability: 0.5309758 0.8612977 1.0043315 Diagonal vibrational hyperpolarizability: -0.0000020 4.2203297 -0.0035108 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 -- 154.0904 159.3653 214.2251 Red. masses -- 1.0606 1.0371 2.6478 Frc consts -- 0.0148 0.0155 0.0716 IR Inten -- 0.3628 0.0000 0.0754 Raman Activ -- 0.0130 0.0543 2.5851 Depolar (P) -- 0.7500 0.7500 0.6782 Depolar (U) -- 0.8571 0.8571 0.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.19 -0.16 0.00 2 34 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.06 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.19 -0.16 0.00 4 1 0.00 0.00 -0.47 0.00 0.00 0.38 -0.05 -0.39 0.00 5 1 -0.26 -0.23 0.13 0.22 0.27 -0.23 -0.35 -0.15 0.00 6 1 0.26 0.23 0.13 -0.22 -0.27 -0.23 -0.35 -0.15 0.00 7 1 0.26 -0.23 0.13 0.22 -0.27 0.23 0.35 -0.15 0.00 8 1 -0.26 0.23 0.13 -0.22 0.27 0.23 0.35 -0.15 0.00 9 1 0.00 0.00 -0.47 0.00 0.00 -0.38 0.05 -0.39 0.00 4 5 6 A A A Frequencies -- 568.7108 584.1247 872.5393 Red. masses -- 4.9733 5.2686 1.1491 Frc consts -- 0.9477 1.0592 0.5155 IR Inten -- 0.5056 0.2878 0.5946 Raman Activ -- 23.0092 11.5527 2.8957 Depolar (P) -- 0.1231 0.7500 0.7500 Depolar (U) -- 0.2192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.24 0.00 -0.30 0.25 0.00 0.04 0.07 0.00 2 34 0.00 0.09 0.00 0.11 0.00 0.00 0.00 0.00 0.00 3 6 -0.30 -0.24 0.00 -0.30 -0.25 0.00 0.04 -0.07 0.00 4 1 0.31 -0.26 0.00 -0.30 0.25 0.00 0.33 -0.40 0.00 5 1 0.21 -0.21 -0.01 -0.21 0.23 0.01 -0.33 0.05 0.03 6 1 0.21 -0.21 0.01 -0.21 0.23 -0.01 -0.33 0.05 -0.03 7 1 -0.21 -0.21 -0.01 -0.21 -0.23 -0.01 -0.33 -0.05 -0.03 8 1 -0.21 -0.21 0.01 -0.21 -0.23 0.01 -0.33 -0.05 0.03 9 1 -0.31 -0.26 0.00 -0.30 -0.25 0.00 0.33 0.40 0.00 7 8 9 A A A Frequencies -- 893.5713 930.1234 996.4400 Red. masses -- 1.1422 1.1686 1.2692 Frc consts -- 0.5373 0.5957 0.7425 IR Inten -- 0.0000 12.8530 22.2067 Raman Activ -- 5.8723 5.6999 8.1317 Depolar (P) -- 0.7500 0.7500 0.6855 Depolar (U) -- 0.8571 0.8571 0.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.08 -0.07 -0.08 0.00 2 34 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.07 -0.08 0.00 4 1 0.00 0.00 -0.17 0.00 0.00 -0.16 -0.36 0.39 0.00 5 1 -0.32 0.33 -0.13 -0.31 0.34 -0.14 0.32 -0.05 -0.04 6 1 0.32 -0.33 -0.13 0.31 -0.34 -0.14 0.32 -0.05 0.04 7 1 -0.32 -0.33 0.13 0.31 0.34 -0.14 -0.32 -0.05 -0.04 8 1 0.32 0.33 0.13 -0.31 -0.34 -0.14 -0.32 -0.05 0.04 9 1 0.00 0.00 0.17 0.00 0.00 -0.16 0.36 0.39 0.00 10 11 12 A A A Frequencies -- 1326.6044 1352.0169 1497.0487 Red. masses -- 1.1605 1.1578 1.0541 Frc consts -- 1.2033 1.2470 1.3919 IR Inten -- 14.6180 5.1360 0.0000 Raman Activ -- 1.7380 1.0130 35.6230 Depolar (P) -- 0.7500 0.3570 0.7500 Depolar (U) -- 0.8571 0.5262 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 -0.06 0.05 0.00 0.00 0.00 -0.05 2 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.05 0.00 0.06 0.05 0.00 0.00 0.00 0.05 4 1 -0.21 0.36 0.00 0.21 -0.36 0.00 0.00 0.00 0.52 5 1 -0.34 0.18 -0.12 0.33 -0.18 0.12 -0.32 -0.09 0.05 6 1 -0.34 0.18 0.12 0.33 -0.18 -0.12 0.32 0.09 0.05 7 1 -0.34 -0.18 0.12 -0.33 -0.18 0.12 -0.32 0.09 -0.05 8 1 -0.34 -0.18 -0.12 -0.33 -0.18 -0.12 0.32 -0.09 -0.05 9 1 -0.21 -0.36 0.00 -0.21 -0.36 0.00 0.00 0.00 -0.52 13 14 15 A A A Frequencies -- 1507.9477 1508.8504 1516.1345 Red. masses -- 1.0540 1.0596 1.0518 Frc consts -- 1.4121 1.4214 1.4244 IR Inten -- 11.2692 15.7504 0.0691 Raman Activ -- 0.0360 0.0029 26.8536 Depolar (P) -- 0.7500 0.7500 0.7478 Depolar (U) -- 0.8571 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.03 0.04 0.00 0.03 0.04 0.00 2 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.03 -0.04 0.00 -0.03 0.04 0.00 4 1 0.00 0.00 -0.52 -0.10 0.21 0.00 -0.11 0.23 0.00 5 1 0.32 0.09 -0.05 -0.14 -0.36 0.27 -0.13 -0.36 0.27 6 1 -0.32 -0.09 -0.04 -0.14 -0.36 -0.27 -0.13 -0.36 -0.27 7 1 -0.32 0.09 -0.05 -0.14 0.36 -0.27 0.13 -0.36 0.27 8 1 0.32 -0.09 -0.05 -0.14 0.36 0.27 0.13 -0.36 -0.27 9 1 0.00 0.00 -0.52 -0.10 -0.21 0.00 0.11 0.23 0.00 16 17 18 A A A Frequencies -- 3071.2418 3073.8720 3164.4737 Red. masses -- 1.0280 1.0281 1.1095 Frc consts -- 5.7132 5.7233 6.5461 IR Inten -- 22.6000 24.0651 22.3154 Raman Activ -- 224.9267 0.0318 112.6922 Depolar (P) -- 0.0014 0.7500 0.7500 Depolar (U) -- 0.0027 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.07 2 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.07 4 1 -0.32 -0.21 0.00 -0.31 -0.21 0.00 0.00 0.00 0.01 5 1 0.03 0.23 0.35 0.03 0.23 0.35 -0.03 -0.28 -0.41 6 1 0.03 0.23 -0.35 0.03 0.23 -0.35 0.03 0.28 -0.41 7 1 -0.03 0.23 0.35 0.03 -0.23 -0.35 0.03 -0.28 -0.41 8 1 -0.03 0.23 -0.35 0.03 -0.23 0.35 -0.03 0.28 -0.41 9 1 0.32 -0.21 0.00 -0.31 0.21 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 3169.3707 3170.0937 3170.6169 Red. masses -- 1.1095 1.1054 1.1049 Frc consts -- 6.5663 6.5453 6.5445 IR Inten -- 0.0009 12.0266 3.3654 Raman Activ -- 13.7882 101.0550 48.7605 Depolar (P) -- 0.7500 0.7315 0.7500 Depolar (U) -- 0.8571 0.8449 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 -0.04 -0.05 0.00 -0.04 -0.05 0.00 2 34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.07 0.04 -0.05 0.00 -0.04 0.05 0.00 4 1 0.00 0.00 -0.01 0.50 0.32 0.00 0.50 0.32 0.00 5 1 0.03 0.28 0.41 0.01 0.14 0.23 0.01 0.14 0.22 6 1 -0.03 -0.28 0.41 0.01 0.14 -0.22 0.01 0.14 -0.23 7 1 0.03 -0.28 -0.41 -0.01 0.14 0.22 0.01 -0.14 -0.22 8 1 -0.03 0.28 -0.41 -0.01 0.14 -0.23 0.01 -0.14 0.23 9 1 0.01 0.00 0.01 -0.50 0.32 0.00 0.51 -0.32 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 34 and mass 79.91652 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: 109.96347 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 159.81356 269.67091 406.24715 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54197 0.32118 0.21320 Rotational constants (GHZ): 11.29279 6.69238 4.44247 Zero-point vibrational energy 196794.4 (Joules/Mol) 47.03500 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 221.70 229.29 308.22 818.25 840.42 (Kelvin) 1255.39 1285.65 1338.24 1433.65 1908.69 1945.25 2153.92 2169.60 2170.90 2181.38 4418.83 4422.61 4552.97 4560.01 4561.05 4561.81 Zero-point correction= 0.074955 (Hartree/Particle) Thermal correction to Energy= 0.080176 Thermal correction to Enthalpy= 0.081120 Thermal correction to Gibbs Free Energy= 0.046361 Sum of electronic and zero-point Energies= -2479.127696 Sum of electronic and thermal Energies= -2479.122475 Sum of electronic and thermal Enthalpies= -2479.121531 Sum of electronic and thermal Free Energies= -2479.156290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.311 16.177 73.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.001 Rotational 0.889 2.981 24.374 Vibrational 48.534 10.216 8.780 Vibration 1 0.620 1.898 2.621 Vibration 2 0.621 1.892 2.557 Vibration 3 0.644 1.819 2.007 Vibration 4 0.925 1.099 0.507 Vibration 5 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.473539D-21 -21.324644 -49.101807 Total V=0 0.141975D+14 13.152211 30.284086 Vib (Bot) 0.220578D-33 -33.656437 -77.496811 Vib (Bot) 1 0.131434D+01 0.118706 0.273332 Vib (Bot) 2 0.126881D+01 0.103398 0.238083 Vib (Bot) 3 0.925555D+00 -0.033598 -0.077362 Vib (Bot) 4 0.270966D+00 -0.567085 -1.305762 Vib (Bot) 5 0.259794D+00 -0.585371 -1.347866 Vib (V=0) 0.661330D+01 0.820418 1.889082 Vib (V=0) 1 0.190623D+01 0.280175 0.645127 Vib (V=0) 2 0.186378D+01 0.270394 0.622605 Vib (V=0) 3 0.155197D+01 0.190885 0.439528 Vib (V=0) 4 0.106870D+01 0.028857 0.066445 Vib (V=0) 5 0.106347D+01 0.026723 0.061533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453240D+08 7.656328 17.629346 Rotational 0.473659D+05 4.675465 10.765657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040160 -0.000001359 0.000003781 2 34 -0.000019562 0.000001780 0.000017248 3 6 -0.000008852 -0.000006967 0.000039337 4 1 0.000015313 0.000000322 -0.000032380 5 1 0.000009546 -0.000000113 0.000000784 6 1 0.000010418 0.000000988 0.000002532 7 1 0.000000759 0.000000762 -0.000009866 8 1 -0.000001522 0.000001905 -0.000010367 9 1 0.000034061 0.000002684 -0.000011069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040160 RMS 0.000016077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) -0.000001( 10) 0.000004( 19) 2 Se -0.000020( 2) 0.000002( 11) 0.000017( 20) 3 C -0.000009( 3) -0.000007( 12) 0.000039( 21) 4 H 0.000015( 4) 0.000000( 13) -0.000032( 22) 5 H 0.000010( 5) 0.000000( 14) 0.000001( 23) 6 H 0.000010( 6) 0.000001( 15) 0.000003( 24) 7 H 0.000001( 7) 0.000001( 16) -0.000010( 25) 8 H -0.000002( 8) 0.000002( 17) -0.000010( 26) 9 H 0.000034( 9) 0.000003( 18) -0.000011( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000040160 RMS 0.000016077 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 --- 0.00104 0.00125 0.00564 0.04101 0.04258 Eigenvalues --- 0.04966 0.05943 0.08834 0.10025 0.10585 Eigenvalues --- 0.10835 0.10916 0.13406 0.22434 0.22538 Eigenvalues --- 0.52288 0.52639 0.73601 0.75341 0.75781 Eigenvalues --- 0.86173 Angle between quadratic step and forces= 63.69 degrees. Linear search not attempted -- first point. TrRot= -0.000331 -0.000100 0.000292 0.000011 0.000000 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.67677 -0.00004 0.00000 0.00056 0.00023 -0.67654 Y1 0.00457 0.00000 0.00000 0.00009 -0.00003 0.00454 Z1 -3.12206 0.00000 0.00000 0.00043 0.00072 -3.12134 X2 -0.67311 -0.00002 0.00000 -0.00068 -0.00101 -0.67412 Y2 -0.00191 0.00000 0.00000 -0.00016 -0.00028 -0.00219 Z2 0.59288 0.00002 0.00000 0.00060 0.00089 0.59377 X3 3.01165 -0.00001 0.00000 -0.00036 -0.00069 3.01097 Y3 0.00210 -0.00001 0.00000 0.00000 -0.00004 0.00206 Z3 1.06548 0.00004 0.00000 -0.00061 -0.00032 1.06516 X4 -2.65391 0.00002 0.00000 0.00117 0.00084 -2.65307 Y4 0.00268 0.00000 0.00000 0.00037 0.00021 0.00289 Z4 -3.71370 -0.00003 0.00000 -0.00150 -0.00121 -3.71491 X5 0.25530 0.00001 0.00000 0.00115 0.00085 0.25615 Y5 -1.69051 0.00000 0.00000 0.00013 0.00004 -1.69047 Z5 -3.83955 0.00000 0.00000 0.00102 0.00132 -3.83824 X6 0.25032 0.00001 0.00000 0.00151 0.00115 0.25146 Y6 1.70484 0.00000 0.00000 -0.00002 -0.00012 1.70472 Z6 -3.83372 0.00000 0.00000 0.00135 0.00164 -3.83207 X7 3.84008 0.00000 0.00000 -0.00091 -0.00121 3.83887 Y7 -1.69276 0.00000 0.00000 -0.00011 -0.00013 -1.69288 Z7 0.22999 -0.00001 0.00000 -0.00099 -0.00070 0.22929 X8 3.83564 0.00000 0.00000 -0.00111 -0.00148 3.83416 Y8 1.70259 0.00000 0.00000 -0.00026 -0.00028 1.70231 Z8 0.23710 -0.00001 0.00000 -0.00195 -0.00166 0.23543 X9 3.34897 0.00003 0.00000 0.00164 0.00131 3.35028 Y9 -0.00178 0.00000 0.00000 0.00066 0.00063 -0.00115 Z9 3.10149 -0.00001 0.00000 -0.00097 -0.00068 3.10081 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-8.903145D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:29:53 2010.