Entering Gaussian System, Link 0=g09 Input=co-b3lyp-acct.com Output=co-b3lyp-acct.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25225.arina/Gau-31556.inp -scrdir=/scratch/pobmabej/GAUSS_25225.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 31557. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 17-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=co ------------------------------------------------------------- #b3lyp/aug-cc-pVTZ opt SCF(maxCyc=200,conver=8) 5D 7F gfinput ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,6=8,7=200,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=8,7=200,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.6 O 0. 0. -0.6 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.600000 2 8 0 0.000000 0.000000 -0.600000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.685714 2 8 0 0.000000 0.000000 0.514286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.1882967 51.1882967 Standard basis: Aug-CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.1670883436 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 92 RedAO= T NBF= 38 10 22 22 NBsUse= 92 1.00D-06 NBFU= 38 10 22 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Requested convergence on RMS density matrix=1.00D-08 within 200 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 ints in memory in canonical form, NReq=20679109. SCF Done: E(RB3LYP) = -113.348353941 A.U. after 8 cycles Convg = 0.2741D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.24605 -10.32349 -1.13490 -0.58489 -0.46183 Alpha occ. eigenvalues -- -0.46183 -0.39298 Alpha virt. eigenvalues -- -0.06593 -0.06593 0.02111 0.04346 0.05193 Alpha virt. eigenvalues -- 0.05193 0.12364 0.13799 0.13799 0.18785 Alpha virt. eigenvalues -- 0.20659 0.20660 0.29072 0.30914 0.30914 Alpha virt. eigenvalues -- 0.38336 0.38336 0.39305 0.50818 0.53541 Alpha virt. eigenvalues -- 0.57680 0.57680 0.66251 0.66251 0.80794 Alpha virt. eigenvalues -- 0.85751 0.85753 0.87882 0.87882 0.91666 Alpha virt. eigenvalues -- 0.91666 1.04879 1.04879 1.05974 1.10164 Alpha virt. eigenvalues -- 1.10169 1.15607 1.26532 1.26532 1.27184 Alpha virt. eigenvalues -- 1.88638 1.88638 1.89192 1.89192 1.99383 Alpha virt. eigenvalues -- 1.99383 2.01377 2.12494 2.20945 2.20945 Alpha virt. eigenvalues -- 2.29332 2.29333 2.39212 2.71293 2.71293 Alpha virt. eigenvalues -- 3.05269 3.05273 3.06496 3.12713 3.12713 Alpha virt. eigenvalues -- 3.26465 3.26465 3.36406 3.36411 3.51127 Alpha virt. eigenvalues -- 3.51127 3.55020 3.91137 4.58702 4.58702 Alpha virt. eigenvalues -- 4.63719 6.00587 6.00587 6.24573 6.24573 Alpha virt. eigenvalues -- 6.48644 6.48645 6.50874 6.50874 6.57908 Alpha virt. eigenvalues -- 6.89983 6.89983 6.96885 11.23708 12.97665 Condensed to atoms (all electrons): 1 2 1 C 5.287262 0.559692 2 O 0.559692 7.593354 Mulliken atomic charges: 1 1 C 0.153046 2 O -0.153046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153046 2 O -0.153046 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 42.3885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1759 Tot= 0.1759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4772 YY= -10.4772 ZZ= -12.3455 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6228 YY= 0.6228 ZZ= -1.2455 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2975 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1831 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1831 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9437 YYYY= -9.9437 ZZZZ= -40.6731 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3146 XXZZ= -7.8043 YYZZ= -7.8043 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.116708834360D+01 E-N=-3.081550058881D+02 KE= 1.123748083630D+02 Symmetry A1 KE= 1.042225850143D+02 Symmetry A2 KE= 4.044802503613D-52 Symmetry B1 KE= 4.076111674342D+00 Symmetry B2 KE= 4.076111674342D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.137125189 2 8 0.000000000 0.000000000 0.137125189 ------------------------------------------------------------------- Cartesian Forces: Max 0.137125189 RMS 0.079169265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.137125189 RMS 0.137125189 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.04823 ITU= 0 Eigenvalues --- 1.04823 RFO step: Lambda=-1.76412545D-02 EMin= 1.04823065D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09096980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26767 -0.13713 0.00000 -0.12865 -0.12865 2.13902 Item Value Threshold Converged? Maximum Force 0.137125 0.000450 NO RMS Force 0.137125 0.000300 NO Maximum Displacement 0.064325 0.001800 NO RMS Displacement 0.090970 0.001200 NO Predicted change in Energy=-8.966618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.565960 2 8 0 0.000000 0.000000 -0.565960 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.646812 2 8 0 0.000000 0.000000 0.485109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.5308723 57.5308723 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.4401761916 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 92 RedAO= T NBF= 38 10 22 22 NBsUse= 92 1.00D-06 NBFU= 38 10 22 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 200 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 ints in memory in canonical form, NReq=20679109. SCF Done: E(RB3LYP) = -113.358750058 A.U. after 8 cycles Convg = 0.2006D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.014239593 2 8 0.000000000 0.000000000 0.014239593 ------------------------------------------------------------------- Cartesian Forces: Max 0.014239593 RMS 0.008221233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014239593 RMS 0.014239593 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.04D-02 DEPred=-8.97D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8595D-01 Trust test= 1.16D+00 RLast= 1.29D-01 DXMaxT set to 3.86D-01 The second derivative matrix: R1 R1 0.95519 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.95519 RFO step: Lambda= 0.00000000D+00 EMin= 9.55187774D-01 Quartic linear search produced a step of 0.09008. Iteration 1 RMS(Cart)= 0.00819469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13902 -0.01424 -0.01159 0.00000 -0.01159 2.12743 Item Value Threshold Converged? Maximum Force 0.014240 0.000450 NO RMS Force 0.014240 0.000300 NO Maximum Displacement 0.005795 0.001800 NO RMS Displacement 0.008195 0.001200 NO Predicted change in Energy=-1.008796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.562894 2 8 0 0.000000 0.000000 -0.562894 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643308 2 8 0 0.000000 0.000000 0.482481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1593708 58.1593708 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.5624175860 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 92 RedAO= T NBF= 38 10 22 22 NBsUse= 92 1.00D-06 NBFU= 38 10 22 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 200 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 ints in memory in canonical form, NReq=20679109. SCF Done: E(RB3LYP) = -113.358832568 A.U. after 7 cycles Convg = 0.1823D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000103548 2 8 0.000000000 0.000000000 -0.000103548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103548 RMS 0.000059784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103548 RMS 0.000103548 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -8.25D-05 DEPred=-1.01D-04 R= 8.18D-01 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 6.4909D-01 3.4767D-02 Trust test= 8.18D-01 RLast= 1.16D-02 DXMaxT set to 3.86D-01 The second derivative matrix: R1 R1 1.23765 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.23765 RFO step: Lambda= 0.00000000D+00 EMin= 1.23764656D+00 Quartic linear search produced a step of -0.00707. Iteration 1 RMS(Cart)= 0.00005791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12743 0.00010 0.00008 0.00000 0.00008 2.12751 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.329774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1258 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.562894 2 8 0 0.000000 0.000000 -0.562894 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643308 2 8 0 0.000000 0.000000 0.482481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1593708 58.1593708 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.24311 -10.29769 -1.17528 -0.58501 -0.48597 Alpha occ. eigenvalues -- -0.48597 -0.38673 Alpha virt. eigenvalues -- -0.04067 -0.04067 0.02120 0.04560 0.05331 Alpha virt. eigenvalues -- 0.05331 0.12486 0.13761 0.13761 0.18988 Alpha virt. eigenvalues -- 0.20714 0.20715 0.29782 0.31576 0.31576 Alpha virt. eigenvalues -- 0.38149 0.38149 0.39869 0.53370 0.57772 Alpha virt. eigenvalues -- 0.57772 0.58636 0.66629 0.66629 0.81739 Alpha virt. eigenvalues -- 0.86420 0.86423 0.89691 0.89691 0.91825 Alpha virt. eigenvalues -- 0.91825 1.04611 1.04611 1.08201 1.11391 Alpha virt. eigenvalues -- 1.11394 1.18168 1.28114 1.28282 1.28282 Alpha virt. eigenvalues -- 1.89314 1.89314 1.89810 1.89810 2.01657 Alpha virt. eigenvalues -- 2.01657 2.05452 2.17147 2.28030 2.28030 Alpha virt. eigenvalues -- 2.32817 2.32818 2.37919 2.65514 2.65514 Alpha virt. eigenvalues -- 3.06596 3.06599 3.13315 3.13315 3.15147 Alpha virt. eigenvalues -- 3.29776 3.29776 3.43022 3.43026 3.56446 Alpha virt. eigenvalues -- 3.56446 3.63858 3.97391 4.78212 4.78212 Alpha virt. eigenvalues -- 4.83851 6.00562 6.00562 6.28387 6.28387 Alpha virt. eigenvalues -- 6.49232 6.49233 6.62803 6.62803 6.71049 Alpha virt. eigenvalues -- 6.89307 6.89307 7.06112 11.88162 14.55788 Condensed to atoms (all electrons): 1 2 1 C 5.273112 0.635159 2 O 0.635159 7.456571 Mulliken atomic charges: 1 1 C 0.091730 2 O -0.091730 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091730 2 O -0.091730 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 40.0378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0947 Tot= 0.0947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3087 YY= -10.3087 ZZ= -12.3631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6848 YY= 0.6848 ZZ= -1.3696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3266 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2500 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2500 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6670 YYYY= -9.6670 ZZZZ= -37.6703 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2224 XXZZ= -7.3165 YYZZ= -7.3165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.256241758597D+01 E-N=-3.111488754106D+02 KE= 1.127043549912D+02 Symmetry A1 KE= 1.044605722357D+02 Symmetry A2 KE= 2.447204755497D-52 Symmetry B1 KE= 4.121891377732D+00 Symmetry B2 KE= 4.121891377732D+00 1\1\GINC-CND33\FOpt\RB3LYP\Aug-CC-pVTZ\C1O1\POBMABEJ\17-Jan-2012\0\\#b 3lyp/aug-cc-pVTZ opt SCF(maxCyc=200,conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0,1\C,0.,0.,0.5628941561\O,0 .,0.,-0.5628941561\\Version=IA64L-G09RevB.01\State=1-SG\HF=-113.358832 6\RMSD=1.823e-09\RMSF=5.978e-05\Dipole=0.,0.,-0.0372695\Quadrupole=0.5 091366,0.5091366,-1.0182732,0.,0.,0.\PG=C*V [C*(C1O1)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 19:54:11 2012. Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25225.arina/Gau-31556.inp -scrdir=/scratch/pobmabej/GAUSS_25225.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 31894. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 17-Jan-2012 ****************************************** %Chk=co ---------------------------------------------------------------------- #b3lyp/aug-cc-pVTZ freq=raman guess=read geom=checkpoint SCF(maxCyc=20 0,conver=8) 5D 7F gfinput ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,14=-4,16=1,24=10,25=1,30=1,71=2,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: co.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0.5628941561 O,0,0.,0.,-0.5628941561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1258 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.562894 2 8 0 0.000000 0.000000 -0.562894 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.643308 2 8 0 0.000000 0.000000 0.482481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 58.1593708 58.1593708 Standard basis: Aug-CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.5624175860 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 92 RedAO= T NBF= 38 10 22 22 NBsUse= 92 1.00D-06 NBFU= 38 10 22 22 Initial guess read from the checkpoint file: co.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 200 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 ints in memory in canonical form, NReq=20678889. SCF Done: E(RB3LYP) = -113.358832568 A.U. after 1 cycles Convg = 0.2086D-09 -V/T = 2.0058 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 92 NOA= 7 NOB= 7 NVA= 85 NVB= 85 **** Warning!!: The largest alpha MO coefficient is 0.13535896D+02 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=20580038. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.98D-14 3.33D-08 XBig12= 1.22D+01 2.06D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.98D-14 3.33D-08 XBig12= 1.09D+01 1.68D+00. 3 vectors produced by pass 2 Test12= 1.98D-14 3.33D-08 XBig12= 3.94D-01 3.14D-01. 3 vectors produced by pass 3 Test12= 1.98D-14 3.33D-08 XBig12= 3.82D-02 6.35D-02. 3 vectors produced by pass 4 Test12= 1.98D-14 3.33D-08 XBig12= 2.21D-04 4.69D-03. 3 vectors produced by pass 5 Test12= 1.98D-14 3.33D-08 XBig12= 3.45D-06 5.65D-04. 3 vectors produced by pass 6 Test12= 1.98D-14 3.33D-08 XBig12= 4.36D-08 5.53D-05. 3 vectors produced by pass 7 Test12= 1.98D-14 3.33D-08 XBig12= 2.98D-10 7.01D-06. 1 vectors produced by pass 8 Test12= 1.98D-14 3.33D-08 XBig12= 1.09D-12 5.11D-07. Inverted reduced A of dimension 25 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=3. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=3. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=20580080. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 3 vectors produced by pass 0 Test12= 6.61D-15 1.11D-08 XBig12= 1.09D-01 2.28D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.61D-15 1.11D-08 XBig12= 7.15D-02 1.39D-01. 3 vectors produced by pass 2 Test12= 6.61D-15 1.11D-08 XBig12= 5.56D-02 8.38D-02. 3 vectors produced by pass 3 Test12= 6.61D-15 1.11D-08 XBig12= 4.26D-04 7.02D-03. 3 vectors produced by pass 4 Test12= 6.61D-15 1.11D-08 XBig12= 1.99D-05 1.61D-03. 3 vectors produced by pass 5 Test12= 6.61D-15 1.11D-08 XBig12= 1.08D-07 7.97D-05. 3 vectors produced by pass 6 Test12= 6.61D-15 1.11D-08 XBig12= 2.34D-10 5.24D-06. 1 vectors produced by pass 7 Test12= 6.61D-15 1.11D-08 XBig12= 1.76D-12 3.22D-07. 1 vectors produced by pass 8 Test12= 6.61D-15 1.11D-08 XBig12= 1.00D-14 4.16D-08. Inverted reduced A of dimension 23 with in-core refinement. Isotropic polarizability for W= 0.000000 13.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.24311 -10.29769 -1.17528 -0.58501 -0.48597 Alpha occ. eigenvalues -- -0.48597 -0.38673 Alpha virt. eigenvalues -- -0.04067 -0.04067 0.02120 0.04560 0.05331 Alpha virt. eigenvalues -- 0.05331 0.12486 0.13761 0.13761 0.18988 Alpha virt. eigenvalues -- 0.20714 0.20715 0.29782 0.31576 0.31576 Alpha virt. eigenvalues -- 0.38149 0.38149 0.39869 0.53370 0.57772 Alpha virt. eigenvalues -- 0.57772 0.58636 0.66629 0.66629 0.81739 Alpha virt. eigenvalues -- 0.86420 0.86423 0.89691 0.89691 0.91825 Alpha virt. eigenvalues -- 0.91825 1.04611 1.04611 1.08201 1.11391 Alpha virt. eigenvalues -- 1.11394 1.18168 1.28114 1.28282 1.28282 Alpha virt. eigenvalues -- 1.89314 1.89314 1.89810 1.89810 2.01657 Alpha virt. eigenvalues -- 2.01657 2.05452 2.17147 2.28030 2.28030 Alpha virt. eigenvalues -- 2.32817 2.32818 2.37919 2.65514 2.65514 Alpha virt. eigenvalues -- 3.06596 3.06599 3.13315 3.13315 3.15147 Alpha virt. eigenvalues -- 3.29776 3.29776 3.43022 3.43026 3.56446 Alpha virt. eigenvalues -- 3.56446 3.63858 3.97391 4.78212 4.78212 Alpha virt. eigenvalues -- 4.83851 6.00562 6.00562 6.28387 6.28387 Alpha virt. eigenvalues -- 6.49232 6.49233 6.62803 6.62803 6.71049 Alpha virt. eigenvalues -- 6.89307 6.89307 7.06112 11.88162 14.55788 Condensed to atoms (all electrons): 1 2 1 C 5.273112 0.635159 2 O 0.635159 7.456571 Mulliken atomic charges: 1 1 C 0.091729 2 O -0.091729 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091729 2 O -0.091729 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.238276 2 O -0.238276 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.238276 2 O -0.238276 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 40.0378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0947 Tot= 0.0947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3087 YY= -10.3087 ZZ= -12.3631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6848 YY= 0.6848 ZZ= -1.3696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.3266 XYY= 0.0000 XXY= 0.0000 XXZ= 1.2500 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2500 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6670 YYYY= -9.6670 ZZZZ= -37.6703 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2224 XXZZ= -7.3165 YYZZ= -7.3165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.256241758597D+01 E-N=-3.111488749965D+02 KE= 1.127043547915D+02 Symmetry A1 KE= 1.044605721609D+02 Symmetry A2 KE= 3.790316878916D-51 Symmetry B1 KE= 4.121891315280D+00 Symmetry B2 KE= 4.121891315280D+00 Exact polarizability: 12.058 0.000 12.058 0.000 0.000 15.466 Approx polarizability: 15.999 0.000 15.999 0.000 0.000 24.688 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0004 -0.0002 7.6105 7.6106 2207.6792 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 SG Frequencies -- 2207.6792 Red. masses -- 13.4388 Frc consts -- 38.5906 IR Inten -- 79.9317 Raman Activ -- 17.6154 Depolar (P) -- 0.1368 Depolar (U) -- 0.2407 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 31.03096 31.03096 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.79121 Rotational constant (GHZ): 58.159371 Zero-point vibrational energy 13204.9 (Joules/Mol) 3.15604 (Kcal/Mol) Vibrational temperatures: 3176.35 (Kelvin) Zero-point correction= 0.005029 (Hartree/Particle) Thermal correction to Energy= 0.007390 Thermal correction to Enthalpy= 0.008334 Thermal correction to Gibbs Free Energy= -0.014089 Sum of electronic and zero-point Energies= -113.353803 Sum of electronic and thermal Energies= -113.351442 Sum of electronic and thermal Enthalpies= -113.350498 Sum of electronic and thermal Free Energies= -113.372921 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.637 4.973 47.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.270 Vibrational 3.156 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.302231D+07 6.480339 14.921533 Total V=0 0.621909D+09 8.793727 20.248305 Vib (Bot) 0.485985D-02 -2.313377 -5.326748 Vib (V=0) 0.100002D+01 0.000010 0.000024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.106818D+03 2.028643 4.671123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000103533 2 8 0.000000000 0.000000000 -0.000103533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103533 RMS 0.000059775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103533 RMS 0.000103533 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: R1 R1 1.26458 ITU= 0 Eigenvalues --- 1.26458 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12743 0.00010 0.00000 0.00008 0.00008 2.12751 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.238198D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1258 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CND33\Freq\RB3LYP\Aug-CC-pVTZ\C1O1\POBMABEJ\17-Jan-2012\0\\#b 3lyp/aug-cc-pVTZ freq=raman guess=read geom=checkpoint SCF(maxCyc=200, conver=8) 5D 7F gfinput\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-31 1+G*\\0,1\C,0.,0.,0.5628941561\O,0.,0.,-0.5628941561\\Version=IA64L-G0 9RevB.01\State=1-SG\HF=-113.3588326\RMSD=2.086e-10\RMSF=5.977e-05\Zero Point=0.0050295\Thermal=0.0073902\Dipole=0.,0.,-0.0372696\DipoleDeriv= -0.0174693,0.,0.,0.,-0.0174693,0.,0.,0.,0.7497664,0.0174693,0.,0.,0.,0 .0174693,0.,0.,0.,-0.7497664\Polar=12.0580082,0.,12.0580082,0.,0.,15.4 660873\PolarDeriv=0.,0.,0.,1.6015354,0.,0.,0.,0.,0.,0.,1.6015354,0.,2. 3412365,0.,2.3412365,0.,0.,10.2016276,0.,0.,0.,-1.6015354,0.,0.,0.,0., 0.,0.,-1.6015354,0.,-2.3412365,0.,-2.3412365,0.,0.,-10.2016276\HyperPo lar=0.,0.,0.,0.,8.0291755,0.,8.0291755,0.,0.,32.5184826\PG=C*V [C*(C1O 1)]\NImag=0\\0.00001503,0.,0.00001503,0.,0.,1.26458322,-0.00001503,0., 0.,0.00001503,0.,-0.00001503,0.,0.,0.00001503,0.,0.,-1.26458322,0.,0., 1.26458322\\0.,0.,-0.00010353,0.,0.,0.00010353\\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 17 19:55:18 2012.