Entering Gaussian System, Link 0=g03 Input=i0007.gjf Output=i0007.log Initial command: l1.exe .\gxx.inp i0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2112. 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 19-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; -------- Chlorine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -1.02136 Cl 0. 0. 1.02136 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 17 0 0.000000 0.000000 -1.021364 2 17 0 0.000000 0.000000 1.021364 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.021364 2 17 0 0.000000 0.000000 -1.021364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9269897 6.9269897 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom Cl1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 1.930098643744 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl1 Shell 2 SP 6 bf 2 - 5 0.000000000000 0.000000000000 1.930098643744 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl1 Shell 3 SP 3 bf 6 - 9 0.000000000000 0.000000000000 1.930098643744 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl1 Shell 4 SP 1 bf 10 - 13 0.000000000000 0.000000000000 1.930098643744 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl1 Shell 5 D 1 bf 14 - 19 0.000000000000 0.000000000000 1.930098643744 0.7500000000D+00 0.1000000000D+01 Atom Cl2 Shell 6 S 6 bf 20 - 20 0.000000000000 0.000000000000 -1.930098643744 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl2 Shell 7 SP 6 bf 21 - 24 0.000000000000 0.000000000000 -1.930098643744 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl2 Shell 8 SP 3 bf 25 - 28 0.000000000000 0.000000000000 -1.930098643744 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl2 Shell 9 SP 1 bf 29 - 32 0.000000000000 0.000000000000 -1.930098643744 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 10 D 1 bf 33 - 38 0.000000000000 0.000000000000 -1.930098643744 0.7500000000D+00 0.1000000000D+01 There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.8666398313 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 NBFU= 10 1 4 4 1 10 4 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. 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= 771639. 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) = -920.349884457 A.U. after 10 cycles Convg = 0.3068D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 705391. There are 6 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 18.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60300-101.60300 -9.51830 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93288 -0.77756 -0.47382 -0.40683 -0.40683 Alpha occ. eigenvalues -- -0.31367 -0.31367 Alpha virt. eigenvalues -- -0.14235 0.31751 0.36763 0.40543 0.40543 Alpha virt. eigenvalues -- 0.40882 0.45491 0.45491 0.50891 0.71446 Alpha virt. eigenvalues -- 0.71446 0.75408 0.81784 0.81794 0.84241 Alpha virt. eigenvalues -- 0.84251 0.93793 0.93793 1.25568 4.11853 Alpha virt. eigenvalues -- 4.21332 Molecular Orbital Coefficients 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O EIGENVALUES -- -101.60300-101.60300 -9.51830 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00472 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01212 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01197 -0.00155 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00472 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01212 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01197 0.00155 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O EIGENVALUES -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00503 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.00000 0.70092 4 2PY 0.00000 0.70085 0.00000 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00127 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.00000 0.01960 8 3PY 0.00000 0.01991 0.00000 0.01960 0.00000 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00618 0.00000 -0.00477 12 4PY 0.00000 -0.00618 0.00000 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00026 0.00000 -0.00029 19 5YZ 0.00000 -0.00026 0.00000 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00503 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70085 0.00000 0.70092 23 2PY 0.00000 -0.70085 0.00000 0.70092 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00127 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01991 0.00000 0.01960 27 3PY 0.00000 -0.01991 0.00000 0.01960 0.00000 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00618 0.00000 -0.00477 31 4PY 0.00000 0.00618 0.00000 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00026 0.00000 0.00029 38 5YZ 0.00000 -0.00026 0.00000 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O EIGENVALUES -- -0.93288 -0.77756 -0.47382 -0.40683 -0.40683 1 1 Cl 1S 0.05719 0.06291 0.01751 0.00000 0.00000 2 2S -0.25637 -0.28257 -0.08063 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19795 4 2PY 0.00000 0.00000 0.00000 -0.19795 0.00000 5 2PZ 0.05171 -0.02654 -0.20297 0.00000 0.00000 6 3S 0.51045 0.58781 0.17678 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50552 8 3PY 0.00000 0.00000 0.00000 0.50552 0.00000 9 3PZ -0.12622 0.06036 0.51935 0.00000 0.00000 10 4S 0.17719 0.25701 0.13170 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.24651 12 4PY 0.00000 0.00000 0.00000 0.24651 0.00000 13 4PZ -0.01696 0.00726 0.18290 0.00000 0.00000 14 5XX -0.01775 -0.00599 0.01225 0.00000 0.00000 15 5YY -0.01775 -0.00599 0.01225 0.00000 0.00000 16 5ZZ 0.03731 -0.01055 -0.05572 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03281 19 5YZ 0.00000 0.00000 0.00000 -0.03281 0.00000 20 2 Cl 1S 0.05719 -0.06291 0.01751 0.00000 0.00000 21 2S -0.25637 0.28257 -0.08063 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19795 23 2PY 0.00000 0.00000 0.00000 -0.19795 0.00000 24 2PZ -0.05171 -0.02654 0.20297 0.00000 0.00000 25 3S 0.51045 -0.58781 0.17678 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50552 27 3PY 0.00000 0.00000 0.00000 0.50552 0.00000 28 3PZ 0.12622 0.06036 -0.51935 0.00000 0.00000 29 4S 0.17719 -0.25701 0.13170 0.00000 0.00000 30 4PX 0.00000 0.00000 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-0.00004 0.00133 0.00000 0.00000 0.00036 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00190 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28654 7 3PX 0.00000 1.13700 8 3PY 0.00000 0.00000 1.13700 9 3PZ 0.00000 0.00000 0.00000 0.58039 10 4S 0.43561 0.00000 0.00000 0.00000 0.23003 11 4PX 0.00000 0.37058 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37058 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12147 0.00000 14 5XX -0.01715 0.00000 0.00000 0.00000 -0.00344 15 5YY -0.01715 0.00000 0.00000 0.00000 -0.00344 16 5ZZ 0.00238 0.00000 0.00000 0.00000 -0.00391 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00133 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00149 0.00036 25 3S -0.00527 0.00000 0.00000 0.00149 -0.01277 26 3PX 0.00000 -0.00314 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00314 0.00000 0.00000 28 3PZ 0.00149 0.00000 0.00000 0.08842 -0.01086 29 4S -0.01277 0.00000 0.00000 -0.01086 -0.01203 30 4PX 0.00000 -0.01169 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01169 0.00000 0.00000 32 4PZ -0.01432 0.00000 0.00000 0.05323 -0.01942 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00225 0.00000 0.00000 0.00931 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00143 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00143 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31204 12 4PY 0.00000 0.31204 13 4PZ 0.00000 0.00000 0.06779 14 5XX 0.00000 0.00000 0.00000 0.00167 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00167 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00190 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01432 -0.00009 -0.00009 26 3PX -0.01169 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01169 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05323 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01942 -0.00001 -0.00001 30 4PX -0.02380 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02380 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02618 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00697 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00195 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00195 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00985 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00245 19 5YZ 0.00000 0.00000 0.00000 0.00245 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00225 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00143 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00143 0.00000 28 3PZ 0.00931 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00195 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00195 0.00000 32 4PZ 0.00697 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00116 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05188 25 3S -0.15834 0.00000 0.00000 0.00000 1.28654 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05466 0.00000 29 4S -0.07309 0.00000 0.00000 0.00000 0.43561 30 4PX 0.00000 -0.01750 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01750 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01715 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01715 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00238 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13700 27 3PY 0.00000 1.13700 28 3PZ 0.00000 0.00000 0.58039 29 4S 0.00000 0.00000 0.00000 0.23003 30 4PX 0.37058 0.00000 0.00000 0.00000 0.31204 31 4PY 0.00000 0.37058 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12147 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00344 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00344 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00391 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31204 32 4PZ 0.00000 0.06779 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00985 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00245 38 5YZ 0.00000 0.00000 0.00245 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50377 7 3PX 1.36917 8 3PY 1.36917 9 3PZ 0.78611 10 4S 0.53132 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23221 14 5XX -0.02451 15 5YY -0.02451 16 5ZZ 0.02166 17 5XY 0.00000 18 5XZ 0.00590 19 5YZ 0.00590 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50377 26 3PX 1.36917 27 3PY 1.36917 28 3PZ 0.78611 29 4S 0.53132 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23221 33 5XX -0.02451 34 5YY -0.02451 35 5ZZ 0.02166 36 5XY 0.00000 37 5XZ 0.00590 38 5YZ 0.00590 Condensed to atoms (all electrons): 1 2 1 Cl 16.962343 0.037657 2 Cl 0.037657 16.962343 Mulliken atomic charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 181.0017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3585 YY= -25.3585 ZZ= -22.3751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9945 YY= -0.9945 ZZ= 1.9889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7048 YYYY= -27.7048 ZZZZ= -156.1253 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2349 XXZZ= -35.5039 YYZZ= -35.5039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.486663983127D+01 E-N=-2.336728648838D+03 KE= 9.176445557094D+02 Symmetry AG KE= 3.690105538770D+02 Symmetry B1G KE= 2.563626657835D-35 Symmetry B2G KE= 4.631616255909D+01 Symmetry B3G KE= 4.631616255909D+01 Symmetry AU KE= 7.025538057387D-35 Symmetry B1U KE= 3.649881899204D+02 Symmetry B2U KE= 4.550674339691D+01 Symmetry B3U KE= 4.550674339691D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.60300 136.90736 2 (SGG)--O -101.60300 136.90729 3 (SGU)--O -9.51830 21.54935 4 (SGG)--O -9.51828 21.54997 5 (SGU)--O -7.28592 20.53204 6 (SGG)--O -7.28592 20.54454 7 (PIG)--O -7.27046 20.55620 8 (PIG)--O -7.27046 20.55620 9 (PIU)--O -7.27043 20.55973 10 (PIU)--O -7.27043 20.55973 11 (SGG)--O -0.93288 2.93523 12 (SGU)--O -0.77756 3.50534 13 (SGG)--O -0.47382 2.56824 14 (PIU)--O -0.40683 2.19364 15 (PIU)--O -0.40683 2.19364 16 (PIG)--O -0.31367 2.60188 17 (PIG)--O -0.31367 2.60188 18 (SGU)--V -0.14235 3.04205 19 (SGG)--V 0.31751 2.23264 20 (SGU)--V 0.36763 2.67483 21 (PIU)--V 0.40543 2.77735 22 (PIU)--V 0.40543 2.77735 23 (SGG)--V 0.40882 2.08100 24 (PIG)--V 0.45491 2.58333 25 (PIG)--V 0.45491 2.58333 26 (SGU)--V 0.50891 2.27480 27 (PIU)--V 0.71446 2.49719 28 (PIU)--V 0.71446 2.49719 29 (SGG)--V 0.75408 3.13202 30 (DLTG)--V 0.81784 2.60937 31 (DLTG)--V 0.81794 2.60937 32 (DLTU)--V 0.84241 2.64074 33 (DLTU)--V 0.84251 2.64074 34 (PIG)--V 0.93793 2.78391 35 (PIG)--V 0.93793 2.78391 36 (SGU)--V 1.25568 3.06808 37 (SGG)--V 4.11853 15.01546 38 (SGU)--V 4.21332 14.94336 Total kinetic energy from orbitals= 9.176445557094D+02 Exact polarizability: 10.702 0.000 10.702 0.000 0.000 33.902 Approx polarizability: 13.734 0.000 13.734 0.000 0.000 58.479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000030634 2 17 0.000000000 0.000000000 -0.000030634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030634 RMS 0.000017686 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl 0.000000( 1) 0.000000( 3) 0.000031( 5) 2 Cl 0.000000( 2) 0.000000( 4) -0.000031( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000030634 RMS 0.000017686 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.8666398313 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 74.8666398313 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= 771561. SCF Done: E(RB+HF-LYP) = -920.349903566 A.U. after 7 cycles Convg = 0.5503D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 705155. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 18.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60300-101.60300 -9.51830 -9.51829 -7.28593 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27044 -7.27044 Alpha occ. eigenvalues -- -0.93288 -0.77756 -0.47382 -0.40683 -0.40683 Alpha occ. eigenvalues -- -0.31367 -0.31367 Alpha virt. eigenvalues -- -0.14235 0.31746 0.36759 0.40543 0.40545 Alpha virt. eigenvalues -- 0.40885 0.45491 0.45491 0.50895 0.71446 Alpha virt. eigenvalues -- 0.71446 0.75407 0.81784 0.81794 0.84240 Alpha virt. eigenvalues -- 0.84251 0.93792 0.93792 1.25568 4.11853 Alpha virt. eigenvalues -- 4.21332 Condensed to atoms (all electrons): 1 2 1 Cl 16.962351 0.037649 2 Cl 0.037649 16.962351 Mulliken atomic charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 181.0018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0514 Y= 0.0000 Z= 0.0000 Tot= 0.0514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3586 YY= -25.3585 ZZ= -22.3751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9945 YY= -0.9945 ZZ= 1.9890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0710 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0237 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0736 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7051 YYYY= -27.7048 ZZZZ= -156.1255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2350 XXZZ= -35.5041 YYZZ= -35.5040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.486663983127D+01 E-N=-2.336728570691D+03 KE= 9.176445354407D+02 Exact polarizability: 10.702 0.000 10.702 0.000 0.000 33.904 Approx polarizability: 13.735 0.000 13.735 0.000 0.000 58.479 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000030999 2 17 0.000000000 0.000000000 0.000030999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030999 RMS 0.000017897 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.8666398313 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 74.8666398313 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= 771561. SCF Done: E(RB+HF-LYP) = -920.349903566 A.U. after 7 cycles Convg = 0.5503D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 705155. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 18.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60300-101.60300 -9.51830 -9.51829 -7.28593 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27044 -7.27044 Alpha occ. eigenvalues -- -0.93288 -0.77756 -0.47382 -0.40683 -0.40683 Alpha occ. eigenvalues -- -0.31367 -0.31367 Alpha virt. eigenvalues -- -0.14235 0.31746 0.36759 0.40543 0.40545 Alpha virt. eigenvalues -- 0.40885 0.45491 0.45491 0.50895 0.71446 Alpha virt. eigenvalues -- 0.71446 0.75407 0.81784 0.81794 0.84240 Alpha virt. eigenvalues -- 0.84251 0.93792 0.93792 1.25568 4.11853 Alpha virt. eigenvalues -- 4.21332 Condensed to atoms (all electrons): 1 2 1 Cl 16.962351 0.037649 2 Cl 0.037649 16.962351 Mulliken atomic charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 181.0018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0514 Z= 0.0000 Tot= 0.0514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3585 YY= -25.3586 ZZ= -22.3751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9945 YY= -0.9945 ZZ= 1.9890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0710 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0237 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0736 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7048 YYYY= -27.7051 ZZZZ= -156.1255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2350 XXZZ= -35.5040 YYZZ= -35.5041 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.486663983127D+01 E-N=-2.336728570691D+03 KE= 9.176445354407D+02 Exact polarizability: 10.702 0.000 10.702 0.000 0.000 33.904 Approx polarizability: 13.735 0.000 13.735 0.000 0.000 58.479 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000030999 2 17 0.000000000 0.000000000 0.000030999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030999 RMS 0.000017897 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. 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. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.8666398313 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 74.8666398313 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= 771561. SCF Done: E(RB+HF-LYP) = -920.349944989 A.U. after 8 cycles Convg = 0.1427D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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= 705155. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 18.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60379-101.60223 -9.51917 -9.51742 -7.28666 Alpha occ. eigenvalues -- -7.28520 -7.27140 -7.27140 -7.26951 -7.26951 Alpha occ. eigenvalues -- -0.93289 -0.77756 -0.47383 -0.40686 -0.40686 Alpha occ. eigenvalues -- -0.31365 -0.31365 Alpha virt. eigenvalues -- -0.14235 0.31731 0.36763 0.40532 0.40532 Alpha virt. eigenvalues -- 0.40900 0.45502 0.45502 0.50893 0.71445 Alpha virt. eigenvalues -- 0.71445 0.75407 0.81775 0.81785 0.84248 Alpha virt. eigenvalues -- 0.84259 0.93793 0.93793 1.25568 4.11851 Alpha virt. eigenvalues -- 4.21333 Condensed to atoms (all electrons): 1 2 1 Cl 16.976480 0.037548 2 Cl 0.037548 16.948423 Mulliken atomic charges: 1 1 Cl -0.014028 2 Cl 0.014028 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.014028 2 Cl 0.014028 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Cl -0.020728 2 Cl 0.020728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl -0.020728 2 Cl 0.020728 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 181.0022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1628 Tot= 0.1628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3586 YY= -25.3586 ZZ= -22.3756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9943 YY= -0.9943 ZZ= 1.9886 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6423 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0778 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0778 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7049 YYYY= -27.7049 ZZZZ= -156.1307 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2350 XXZZ= -35.5044 YYZZ= -35.5044 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.486663983127D+01 E-N=-2.336728441285D+03 KE= 9.176445020411D+02 Exact polarizability: 10.702 0.000 10.702 0.000 0.000 33.902 Approx polarizability: 13.734 0.000 13.734 0.000 0.000 58.474 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000006654 2 17 0.000000000 0.000000000 -0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000003842 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.6203145525D-10 Isotropic polarizability= 18.44 Bohr**3. 1 2 3 1 0.107021D+02 2 0.000000D+00 0.107021D+02 3 0.000000D+00 0.000000D+00 0.339010D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.3368086899D-19 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 7.4931149651D-04 Max difference in off-diagonal hyperpolarizabilities= 6.2328286897D-10 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0073 0.0090 0.0090 14.9234 14.9234 517.2511 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 517.2511 Red. masses -- 34.9689 Frc consts -- 5.5123 IR Inten -- 0.0000 Raman Activ -- 23.3660 Depolar (P) -- 0.3444 Depolar (U) -- 0.5123 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 260.53759 260.53759 X 0.00000 -0.35046 0.93658 Y 0.00000 0.93658 0.35046 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33244 Rotational constant (GHZ): 6.926990 Zero-point vibrational energy 3093.8 (Joules/Mol) 0.73945 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 744.21 (Kelvin) Zero-point correction= 0.001178 (Hartree/Particle) Thermal correction to Energy= 0.003751 Thermal correction to Enthalpy= 0.004695 Thermal correction to Gibbs Free Energy= -0.020672 Sum of electronic and zero-point Energies= -920.348706 Sum of electronic and thermal Energies= -920.346134 Sum of electronic and thermal Enthalpies= -920.345190 Sum of electronic and thermal Free Energies= -920.370557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.353 6.180 53.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.121 Vibrational 0.872 1.212 0.616 Vibration 1 0.872 1.212 0.616 Q Log10(Q) Ln(Q) Total Bot 0.322509D+10 9.508542 21.894227 Total V=0 0.112347D+11 10.050560 23.142270 Vib (Bot) 0.312847D+00 -0.504668 -1.162042 Vib (Bot) 1 0.312847D+00 -0.504668 -1.162042 Vib (V=0) 0.108981D+01 0.037350 0.086001 Vib (V=0) 1 0.108981D+01 0.037350 0.086001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.448423D+03 2.651688 6.105737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000030634 2 17 0.000000000 0.000000000 -0.000030634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030634 RMS 0.000017686 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cl 0.000000( 1) 0.000000( 3) 0.000031( 5) 2 Cl 0.000000( 2) 0.000000( 4) -0.000031( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000030634 RMS 0.000017686 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.00015 Y1 0.00000 0.00015 Z1 0.00000 0.00000 0.17703 X2 -0.00015 0.00000 0.00000 0.00015 Y2 0.00000 -0.00015 0.00000 0.00000 0.00015 Z2 0.00000 0.00000 -0.17703 0.00000 0.00000 Z2 Z2 0.17703 Eigenvalues --- 0.35406 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.93010 0.00003 0.00000 0.00009 0.00009 -1.93001 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.93010 -0.00003 0.00000 -0.00009 -0.00009 1.93001 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.650494D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|Cl2|PCUSER|19-Dec-2010|0||# B3LYP/6- 31G* POP=FULL GFPRINT FREQ=RAMAN||Chlorine||0,1|Cl,0.,0.,-1.021364212| Cl,0.,0.,1.021364212||Version=x86-Win32-G03RevB.04|State=1-SGG|HF=-920 .3498845|RMSD=3.068e-009|RMSF=1.769e-005|Dipole=0.,0.,0.|DipoleDeriv=0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=10.7020984, 0.,10.7020984,0.,0.,33.9009991|PolarDeriv=0.,0.,0.,-6.010749,0.,0.,0., 0.,0.,0.,-6.010749,0.,0.2061558,0.,0.2061558,0.,0.,-20.8858257,0.,0.,0 .,6.010749,0.,0.,0.,0.,0.,0.,6.010749,0.,-0.2061558,0.,-0.2061558,0.,0 .,20.8858257|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=D*H [C*(Cl1.C l1)]|NImag=0||0.00014736,0.,0.00014736,0.,0.,0.17702949,-0.00014736,0. ,0.,0.00014736,0.,-0.00014736,0.,0.,0.00014736,0.,0.,-0.17702949,0.,0. ,0.17702949||0.,0.,-0.00003063,0.,0.,0.00003063|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 19:54:50 2010.