Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/44378/Gau-2095672.inp" -scrdir="/scratch/44378/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2095673. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Mar-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=90gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) int=ult rafine FREQ=(anharmonic,vibrot) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- 2-mercaptoethanol C1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.06557 1.07406 0.12115 S -2.77112 0.41211 -0.02041 H -2.77783 -0.27465 1.13517 H -0.95738 1.62353 1.05543 H -0.96927 1.78828 -0.69751 O 1.26754 0.65395 0.08598 H 1.34099 1.29189 -0.63137 H -0.11057 -0.5253 -0.95451 H -0.11262 -0.73329 0.80792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,7) 1.4289 estimate D2E/DX2 ! ! R3 R(1,9) 1.0951 estimate D2E/DX2 ! ! R4 R(1,10) 1.0969 estimate D2E/DX2 ! ! R5 R(2,3) 1.835 estimate D2E/DX2 ! ! R6 R(2,5) 1.0893 estimate D2E/DX2 ! ! R7 R(2,6) 1.0907 estimate D2E/DX2 ! ! R8 R(3,4) 1.3443 estimate D2E/DX2 ! ! R9 R(7,8) 0.9628 estimate D2E/DX2 ! ! A1 A(2,1,7) 107.1042 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.7628 estimate D2E/DX2 ! ! A3 A(2,1,10) 110.0115 estimate D2E/DX2 ! ! A4 A(7,1,9) 111.1952 estimate D2E/DX2 ! ! A5 A(7,1,10) 110.6538 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.1168 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0229 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.8357 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.9675 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.9053 estimate D2E/DX2 ! ! A11 A(3,2,6) 105.0934 estimate D2E/DX2 ! ! A12 A(5,2,6) 107.7401 estimate D2E/DX2 ! ! A13 A(2,3,4) 97.0429 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.0317 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 178.2534 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -57.8607 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 61.1614 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 57.4221 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -178.692 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -59.6699 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -61.4267 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 62.4592 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -178.5187 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -60.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 59.9186 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -179.9095 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 68.325 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -56.0704 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -171.7473 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 0.000000 2 6 0 -1.065574 1.074064 0.121147 3 16 0 -2.771124 0.412112 -0.020414 4 1 0 -2.777828 -0.274646 1.135172 5 1 0 -0.957378 1.623534 1.055427 6 1 0 -0.969267 1.788275 -0.697507 7 8 0 1.267538 0.653949 0.085976 8 1 0 1.340986 1.291885 -0.631368 9 1 0 -0.110571 -0.525301 -0.954512 10 1 0 -0.112617 -0.733291 0.807919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834972 0.000000 4 H 3.013366 2.403972 1.344270 0.000000 5 H 2.160176 1.089267 2.432006 2.631252 0.000000 6 H 2.150331 1.090673 2.366214 3.299280 1.760698 7 O 1.428878 2.370895 4.047295 4.281132 2.613462 8 H 1.966173 2.530860 4.249319 4.747558 2.870147 9 H 1.095107 2.151056 2.971502 3.397627 3.061769 10 H 1.096873 2.155531 3.010937 2.724114 2.515851 6 7 8 9 10 6 H 0.000000 7 O 2.627515 0.000000 8 H 2.363905 0.962777 0.000000 9 H 2.481138 2.091036 2.348107 0.000000 10 H 3.059159 2.085777 2.878514 1.774663 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033840 -0.541825 -0.080174 2 6 0 0.004916 0.553754 0.131390 3 16 0 -1.720604 -0.029664 -0.090708 4 1 0 -1.767545 -0.822197 0.994073 5 1 0 0.119163 1.007894 1.114857 6 1 0 0.137632 1.338412 -0.614442 7 8 0 2.322159 0.054746 0.081174 8 1 0 2.427941 0.754744 -0.571323 9 1 0 0.918350 -0.969916 -1.081504 10 1 0 0.884309 -1.343856 0.652981 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2182515 2.4116411 2.3112331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.0452159518 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.24D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.311206121 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85081 -19.13633 -10.23174 -10.21085 -7.93725 Alpha occ. eigenvalues -- -5.90111 -5.89766 -5.89104 -1.03712 -0.80695 Alpha occ. eigenvalues -- -0.70367 -0.62817 -0.52630 -0.48481 -0.45352 Alpha occ. eigenvalues -- -0.42062 -0.38793 -0.36773 -0.33515 -0.29401 Alpha occ. eigenvalues -- -0.24881 Alpha virt. eigenvalues -- -0.01438 -0.00100 0.01975 0.02506 0.03572 Alpha virt. eigenvalues -- 0.04953 0.06757 0.06970 0.07470 0.07879 Alpha virt. eigenvalues -- 0.09580 0.10716 0.12320 0.13304 0.15091 Alpha virt. eigenvalues -- 0.15968 0.17746 0.19098 0.20741 0.22061 Alpha virt. eigenvalues -- 0.23529 0.24709 0.25922 0.28469 0.28658 Alpha virt. eigenvalues -- 0.31113 0.33489 0.33863 0.34845 0.38386 Alpha virt. eigenvalues -- 0.39404 0.40952 0.43294 0.45685 0.46670 Alpha virt. eigenvalues -- 0.50516 0.52474 0.57235 0.57751 0.59777 Alpha virt. eigenvalues -- 0.62010 0.65275 0.66686 0.68928 0.71454 Alpha virt. eigenvalues -- 0.76914 0.81209 0.82455 0.84831 0.89184 Alpha virt. eigenvalues -- 0.91170 0.96561 0.99800 1.06881 1.07566 Alpha virt. eigenvalues -- 1.09833 1.17458 1.18825 1.25482 1.27733 Alpha virt. eigenvalues -- 1.35215 1.39149 1.43376 1.46933 1.49570 Alpha virt. eigenvalues -- 1.52824 1.59547 1.65299 1.69229 1.71705 Alpha virt. eigenvalues -- 1.73333 1.75885 1.79969 1.88847 1.93016 Alpha virt. eigenvalues -- 1.98927 2.03385 2.06532 2.11688 2.13693 Alpha virt. eigenvalues -- 2.17130 2.19062 2.22936 2.24079 2.27769 Alpha virt. eigenvalues -- 2.28427 2.32299 2.35087 2.37314 2.40779 Alpha virt. eigenvalues -- 2.47855 2.50680 2.59976 2.66668 2.73146 Alpha virt. eigenvalues -- 2.76457 2.76813 2.78795 2.93874 3.12842 Alpha virt. eigenvalues -- 3.21981 3.25098 3.30438 3.33325 3.41219 Alpha virt. eigenvalues -- 3.45138 3.47641 3.48293 3.52721 3.55987 Alpha virt. eigenvalues -- 3.71737 3.90778 4.17874 4.20902 4.41894 Alpha virt. eigenvalues -- 5.04955 5.37270 5.74710 6.87061 6.96949 Alpha virt. eigenvalues -- 7.01079 7.13241 7.30903 7.91135 17.32722 Alpha virt. eigenvalues -- 17.37496 17.56490 23.86512 23.91399 49.93070 Alpha virt. eigenvalues -- 189.06798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182492 0.037248 0.009584 -0.003670 -0.010576 -0.025585 2 C 0.037248 5.299592 0.088936 -0.011680 0.383914 0.399965 3 S 0.009584 0.088936 15.867502 0.281110 -0.047979 -0.039160 4 H -0.003670 -0.011680 0.281110 0.650334 -0.007247 0.005419 5 H -0.010576 0.383914 -0.047979 -0.007247 0.572104 -0.035699 6 H -0.025585 0.399965 -0.039160 0.005419 -0.035699 0.581481 7 O 0.175254 -0.049742 0.019911 0.000005 0.002243 -0.004868 8 H -0.009598 -0.003515 0.002262 -0.000010 -0.001760 0.006172 9 H 0.358809 0.003565 0.004327 -0.001172 0.006591 -0.011110 10 H 0.442531 -0.050533 -0.010282 0.003051 -0.009392 0.007549 7 8 9 10 1 C 0.175254 -0.009598 0.358809 0.442531 2 C -0.049742 -0.003515 0.003565 -0.050533 3 S 0.019911 0.002262 0.004327 -0.010282 4 H 0.000005 -0.000010 -0.001172 0.003051 5 H 0.002243 -0.001760 0.006591 -0.009392 6 H -0.004868 0.006172 -0.011110 0.007549 7 O 8.105852 0.248215 -0.037943 -0.046916 8 H 0.248215 0.504517 -0.010053 0.009880 9 H -0.037943 -0.010053 0.609136 -0.045188 10 H -0.046916 0.009880 -0.045188 0.581259 Mulliken charges: 1 1 C -0.156491 2 C -0.097752 3 S -0.176211 4 H 0.083861 5 H 0.147801 6 H 0.115835 7 O -0.412009 8 H 0.253890 9 H 0.123036 10 H 0.118041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084586 2 C 0.165884 3 S -0.092350 7 O -0.158120 Electronic spatial extent (au): = 515.9416 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1751 Y= 0.4870 Z= -0.3378 Tot= 0.6180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3395 YY= -31.6668 ZZ= -31.6669 XY= 3.5507 XZ= -4.4808 YZ= -2.8864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7818 YY= 2.8909 ZZ= 2.8909 XY= 3.5507 XZ= -4.4808 YZ= -2.8864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0742 YYY= 1.4087 ZZZ= 0.8032 XYY= 6.5232 XXY= 2.5122 XXZ= -5.7547 XZZ= 3.7699 YZZ= 0.6126 YYZ= 0.2389 XYZ= 0.1447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.6984 YYYY= -88.3144 ZZZZ= -57.7012 XXXY= 34.9710 XXXZ= -23.7811 YYYX= 4.6976 YYYZ= -5.2879 ZZZX= -4.9334 ZZZY= -3.1312 XXYY= -99.3680 XXZZ= -97.0082 YYZZ= -22.1937 XXYZ= -12.6884 YYXZ= -3.4028 ZZXY= 1.8834 N-N= 1.630452159518D+02 E-N=-1.635985353968D+03 KE= 5.521218683862D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002875921 0.011957569 -0.006169919 2 6 -0.007104366 -0.003544131 0.002466918 3 16 -0.003584980 0.000559312 -0.000853530 4 1 0.000477789 0.000219867 -0.000001837 5 1 0.000288067 -0.000108037 0.000036709 6 1 -0.001293709 0.000689301 -0.001136648 7 8 0.005890912 -0.010943358 0.007172230 8 1 -0.000784128 -0.001233911 -0.001089620 9 1 0.000413116 -0.001782044 0.001043091 10 1 0.008573220 0.004185432 -0.001467394 ------------------------------------------------------------------- Cartesian Forces: Max 0.011957569 RMS 0.004408245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020423810 RMS 0.004688129 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00530 0.01310 0.04633 0.05490 Eigenvalues --- 0.05749 0.06026 0.10967 0.11514 0.13553 Eigenvalues --- 0.13901 0.16000 0.16000 0.21968 0.22041 Eigenvalues --- 0.23545 0.26084 0.30579 0.34030 0.34229 Eigenvalues --- 0.34735 0.34897 0.41151 0.54880 RFO step: Lambda=-4.85339943D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.04062824 RMS(Int)= 0.00086930 Iteration 2 RMS(Cart)= 0.00101743 RMS(Int)= 0.00044732 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00044732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86824 0.00637 0.00000 0.01373 0.01373 2.88197 R2 2.70019 -0.00068 0.00000 -0.00109 -0.00109 2.69910 R3 2.06945 -0.00010 0.00000 -0.00019 -0.00019 2.06927 R4 2.07279 -0.00476 0.00000 -0.00923 -0.00923 2.06356 R5 3.46759 0.00267 0.00000 0.00745 0.00745 3.47504 R6 2.05842 0.00001 0.00000 0.00001 0.00001 2.05843 R7 2.06107 0.00119 0.00000 0.00226 0.00226 2.06333 R8 2.54030 -0.00012 0.00000 -0.00029 -0.00029 2.54001 R9 1.81938 -0.00007 0.00000 -0.00008 -0.00008 1.81930 A1 1.86932 0.02042 0.00000 0.06356 0.06307 1.93239 A2 1.91572 -0.00301 0.00000 0.01017 0.00931 1.92503 A3 1.92006 -0.00045 0.00000 0.00167 0.00255 1.92261 A4 1.94072 -0.00475 0.00000 0.00284 0.00119 1.94192 A5 1.93127 -0.01348 0.00000 -0.07076 -0.07073 1.86054 A6 1.88699 0.00124 0.00000 -0.00699 -0.00738 1.87961 A7 1.97262 0.00367 0.00000 0.01121 0.01121 1.98383 A8 1.93445 -0.00135 0.00000 -0.00334 -0.00335 1.93110 A9 1.91930 0.00032 0.00000 0.00252 0.00254 1.92184 A10 1.91821 -0.00090 0.00000 -0.00100 -0.00101 1.91719 A11 1.83423 -0.00226 0.00000 -0.00972 -0.00974 1.82449 A12 1.88042 0.00037 0.00000 -0.00037 -0.00038 1.88004 A13 1.69372 -0.00130 0.00000 -0.00529 -0.00529 1.68843 A14 1.90296 -0.00251 0.00000 -0.01019 -0.01019 1.89277 D1 3.11111 0.00281 0.00000 0.03266 0.03296 -3.13912 D2 -1.00986 0.00332 0.00000 0.03711 0.03741 -0.97245 D3 1.06747 0.00313 0.00000 0.03616 0.03645 1.10392 D4 1.00220 -0.00203 0.00000 -0.01486 -0.01522 0.98698 D5 -3.11876 -0.00152 0.00000 -0.01040 -0.01078 -3.12954 D6 -1.04144 -0.00170 0.00000 -0.01135 -0.01173 -1.05317 D7 -1.07210 -0.00143 0.00000 -0.01354 -0.01346 -1.08555 D8 1.09012 -0.00092 0.00000 -0.00909 -0.00901 1.08111 D9 -3.11574 -0.00111 0.00000 -0.01004 -0.00996 -3.12570 D10 -1.04720 -0.00138 0.00000 -0.04319 -0.04410 -1.09130 D11 1.04578 0.00496 0.00000 0.01053 0.01026 1.05604 D12 -3.14001 -0.00562 0.00000 -0.04364 -0.04246 3.10071 D13 1.19250 -0.00024 0.00000 0.00062 0.00065 1.19314 D14 -0.97861 -0.00047 0.00000 -0.00242 -0.00241 -0.98102 D15 -2.99756 0.00073 0.00000 0.00366 0.00363 -2.99393 Item Value Threshold Converged? Maximum Force 0.020424 0.000002 NO RMS Force 0.004688 0.000001 NO Maximum Displacement 0.127373 0.000006 NO RMS Displacement 0.040440 0.000004 NO Predicted change in Energy=-2.211863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000123 0.026654 -0.014092 2 6 0 -1.091773 1.082931 0.119630 3 16 0 -2.795685 0.403837 -0.011188 4 1 0 -2.779852 -0.285343 1.142685 5 1 0 -0.983037 1.631465 1.054403 6 1 0 -1.020085 1.802686 -0.698290 7 8 0 1.294166 0.620363 0.099973 8 1 0 1.408389 1.243570 -0.624889 9 1 0 -0.107215 -0.512836 -0.960915 10 1 0 -0.080866 -0.702745 0.794524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525070 0.000000 3 S 2.821138 1.838912 0.000000 4 H 3.027166 2.401754 1.344114 0.000000 5 H 2.164187 1.089272 2.434799 2.628781 0.000000 6 H 2.159454 1.091870 2.362550 3.293301 1.761426 7 O 1.428303 2.430445 4.097087 4.301764 2.668130 8 H 1.958869 2.613604 4.330822 4.796171 2.947779 9 H 1.095009 2.164118 2.995020 3.408794 3.070277 10 H 1.091990 2.160105 3.040384 2.753174 2.515947 6 7 8 9 10 6 H 0.000000 7 O 2.718616 0.000000 8 H 2.493088 0.962734 0.000000 9 H 2.502788 2.091290 2.344127 0.000000 10 H 3.063954 2.030697 2.832094 1.765879 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045313 -0.505312 -0.089198 2 6 0 -0.016209 0.569156 0.121817 3 16 0 -1.737663 -0.042863 -0.087052 4 1 0 -1.759237 -0.828339 1.003454 5 1 0 0.095393 1.032100 1.101482 6 1 0 0.088890 1.353629 -0.630337 7 8 0 2.354806 0.035875 0.090786 8 1 0 2.498170 0.714918 -0.576450 9 1 0 0.935555 -0.958262 -1.080074 10 1 0 0.930764 -1.298304 0.652749 --------------------------------------------------------------------- Rotational constants (GHZ): 26.6899180 2.3550531 2.2627534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1547726335 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.25D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003305 -0.000075 -0.001749 Ang= 0.43 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313154300 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000865226 0.002846629 -0.000523372 2 6 -0.000665827 -0.001466604 0.000319517 3 16 0.000220946 0.000050390 -0.000112711 4 1 0.000022396 -0.000086722 -0.000028233 5 1 -0.000010152 0.000042068 0.000101192 6 1 -0.000591578 0.000529794 -0.000437916 7 8 -0.000884739 -0.002818771 0.001819670 8 1 0.000970189 0.000143070 -0.000933537 9 1 -0.000203051 -0.000110121 0.000026985 10 1 0.002007042 0.000870267 -0.000231594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846629 RMS 0.001024623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004577346 RMS 0.001066210 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-03 DEPred=-2.21D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.6818D-01 4.0660D-01 Trust test= 8.81D-01 RLast= 1.36D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00531 0.01298 0.04567 0.05447 Eigenvalues --- 0.05743 0.05889 0.11559 0.11743 0.13739 Eigenvalues --- 0.13940 0.15995 0.16198 0.21549 0.23272 Eigenvalues --- 0.24953 0.26085 0.31643 0.34211 0.34255 Eigenvalues --- 0.34728 0.34900 0.41176 0.54943 RFO step: Lambda=-1.33290691D-04 EMin= 2.30013538D-03 Quartic linear search produced a step of 0.27581. Iteration 1 RMS(Cart)= 0.02787194 RMS(Int)= 0.00058185 Iteration 2 RMS(Cart)= 0.00053031 RMS(Int)= 0.00016427 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88197 0.00008 0.00379 -0.00489 -0.00111 2.88086 R2 2.69910 -0.00096 -0.00030 -0.00258 -0.00288 2.69622 R3 2.06927 0.00005 -0.00005 0.00026 0.00021 2.06948 R4 2.06356 -0.00090 -0.00255 0.00012 -0.00242 2.06114 R5 3.47504 -0.00020 0.00205 -0.00392 -0.00187 3.47317 R6 2.05843 0.00011 0.00000 0.00039 0.00039 2.05882 R7 2.06333 0.00064 0.00062 0.00149 0.00211 2.06545 R8 2.54001 0.00002 -0.00008 0.00021 0.00013 2.54013 R9 1.81930 0.00091 -0.00002 0.00215 0.00212 1.82143 A1 1.93239 0.00458 0.01739 0.00332 0.02053 1.95292 A2 1.92503 -0.00106 0.00257 -0.00230 -0.00006 1.92497 A3 1.92261 0.00002 0.00070 0.00017 0.00121 1.92382 A4 1.94192 -0.00104 0.00033 0.00168 0.00143 1.94334 A5 1.86054 -0.00309 -0.01951 -0.00509 -0.02456 1.83598 A6 1.87961 0.00042 -0.00204 0.00210 -0.00007 1.87954 A7 1.98383 -0.00058 0.00309 -0.00826 -0.00517 1.97867 A8 1.93110 0.00002 -0.00092 0.00135 0.00041 1.93151 A9 1.92184 0.00079 0.00070 0.00676 0.00745 1.92929 A10 1.91719 0.00025 -0.00028 0.00058 0.00030 1.91749 A11 1.82449 -0.00032 -0.00269 -0.00088 -0.00355 1.82094 A12 1.88004 -0.00016 -0.00010 0.00082 0.00070 1.88074 A13 1.68843 0.00003 -0.00146 0.00224 0.00078 1.68921 A14 1.89277 0.00110 -0.00281 0.01268 0.00987 1.90264 D1 -3.13912 0.00065 0.00909 0.00072 0.00991 -3.12921 D2 -0.97245 0.00056 0.01032 -0.00366 0.00675 -0.96570 D3 1.10392 0.00088 0.01005 0.00248 0.01264 1.11656 D4 0.98698 -0.00047 -0.00420 -0.00213 -0.00646 0.98052 D5 -3.12954 -0.00055 -0.00297 -0.00651 -0.00962 -3.13916 D6 -1.05317 -0.00023 -0.00324 -0.00037 -0.00373 -1.05690 D7 -1.08555 -0.00034 -0.00371 -0.00341 -0.00710 -1.09265 D8 1.08111 -0.00042 -0.00248 -0.00779 -0.01025 1.07086 D9 -3.12570 -0.00010 -0.00275 -0.00165 -0.00436 -3.13007 D10 -1.09130 -0.00061 -0.01216 -0.03445 -0.04697 -1.13826 D11 1.05604 0.00055 0.00283 -0.03386 -0.03111 1.02493 D12 3.10071 -0.00133 -0.01171 -0.03344 -0.04471 3.05600 D13 1.19314 -0.00029 0.00018 -0.04255 -0.04237 1.15077 D14 -0.98102 -0.00008 -0.00067 -0.03867 -0.03934 -1.02036 D15 -2.99393 0.00015 0.00100 -0.03943 -0.03843 -3.03236 Item Value Threshold Converged? Maximum Force 0.004577 0.000002 NO RMS Force 0.001066 0.000001 NO Maximum Displacement 0.074911 0.000006 NO RMS Displacement 0.027865 0.000004 NO Predicted change in Energy=-1.526127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007991 0.042009 -0.012375 2 6 0 -1.100768 1.096513 0.121464 3 16 0 -2.799439 0.406041 -0.003932 4 1 0 -2.757421 -0.324776 1.123439 5 1 0 -0.992545 1.645949 1.056008 6 1 0 -1.040539 1.817333 -0.697933 7 8 0 1.295914 0.609091 0.105751 8 1 0 1.448030 1.204125 -0.637094 9 1 0 -0.121058 -0.504660 -0.954530 10 1 0 -0.080018 -0.681044 0.801043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524485 0.000000 3 S 2.815098 1.837923 0.000000 4 H 2.997327 2.401774 1.344181 0.000000 5 H 2.164120 1.089479 2.434279 2.646336 0.000000 6 H 2.165162 1.092987 2.359474 3.294497 1.762948 7 O 1.426781 2.445794 4.101850 4.282210 2.686095 8 H 1.964888 2.661458 4.367932 4.808621 3.003033 9 H 1.095119 2.163642 2.984415 3.361654 3.070321 10 H 1.090707 2.159506 3.037267 2.720175 2.512491 6 7 8 9 10 6 H 0.000000 7 O 2.750412 0.000000 8 H 2.563728 0.963858 0.000000 9 H 2.510566 2.091039 2.341527 0.000000 10 H 3.067804 2.010241 2.820821 1.764888 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041729 -0.489634 -0.091588 2 6 0 -0.022958 0.580219 0.122678 3 16 0 -1.738246 -0.046387 -0.084958 4 1 0 -1.733489 -0.875726 0.972869 5 1 0 0.086693 1.040743 1.103932 6 1 0 0.069619 1.369159 -0.628071 7 8 0 2.359102 0.026311 0.092896 8 1 0 2.538858 0.680508 -0.591747 9 1 0 0.927427 -0.946582 -1.080233 10 1 0 0.937387 -1.279918 0.652862 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7553624 2.3509992 2.2587367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1149781924 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.26D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002002 -0.000158 -0.000337 Ang= -0.23 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313327429 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000539930 0.000222558 -0.000087191 2 6 0.000213846 -0.000036583 0.000255441 3 16 0.000026775 -0.000167542 -0.000188388 4 1 0.000000857 0.000002914 0.000065574 5 1 0.000016828 0.000110028 -0.000013929 6 1 -0.000081301 -0.000068519 0.000095190 7 8 -0.000410566 0.000544583 0.000008099 8 1 0.000202560 -0.000488308 -0.000116505 9 1 -0.000178956 0.000135215 -0.000053508 10 1 -0.000329973 -0.000254346 0.000035216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544583 RMS 0.000227211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464711 RMS 0.000169479 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-04 DEPred=-1.53D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.8284D-01 3.2684D-01 Trust test= 1.13D+00 RLast= 1.09D-01 DXMaxT set to 2.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00531 0.01038 0.04612 0.05358 Eigenvalues --- 0.05710 0.05943 0.11548 0.12253 0.13903 Eigenvalues --- 0.14117 0.15980 0.16196 0.20752 0.23515 Eigenvalues --- 0.25672 0.26113 0.31939 0.34229 0.34637 Eigenvalues --- 0.34859 0.34964 0.41139 0.55046 RFO step: Lambda=-2.79071733D-05 EMin= 2.36229837D-03 Quartic linear search produced a step of 0.10333. Iteration 1 RMS(Cart)= 0.00827910 RMS(Int)= 0.00009605 Iteration 2 RMS(Cart)= 0.00007827 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88086 -0.00022 -0.00011 -0.00056 -0.00067 2.88019 R2 2.69622 -0.00018 -0.00030 -0.00041 -0.00071 2.69552 R3 2.06948 -0.00000 0.00002 -0.00002 0.00000 2.06948 R4 2.06114 0.00022 -0.00025 0.00062 0.00037 2.06151 R5 3.47317 0.00004 -0.00019 0.00036 0.00016 3.47333 R6 2.05882 0.00005 0.00004 0.00013 0.00017 2.05899 R7 2.06545 -0.00012 0.00022 -0.00040 -0.00018 2.06527 R8 2.54013 0.00005 0.00001 0.00021 0.00023 2.54036 R9 1.82143 -0.00018 0.00022 -0.00041 -0.00019 1.82124 A1 1.95292 0.00017 0.00212 0.00159 0.00371 1.95662 A2 1.92497 -0.00013 -0.00001 -0.00138 -0.00140 1.92357 A3 1.92382 -0.00032 0.00013 -0.00252 -0.00239 1.92144 A4 1.94334 -0.00000 0.00015 0.00045 0.00059 1.94393 A5 1.83598 0.00023 -0.00254 0.00270 0.00017 1.83615 A6 1.87954 0.00005 -0.00001 -0.00083 -0.00084 1.87870 A7 1.97867 -0.00046 -0.00053 -0.00209 -0.00262 1.97604 A8 1.93151 0.00018 0.00004 0.00158 0.00162 1.93313 A9 1.92929 0.00012 0.00077 0.00006 0.00083 1.93012 A10 1.91749 0.00019 0.00003 0.00147 0.00150 1.91899 A11 1.82094 0.00007 -0.00037 -0.00086 -0.00123 1.81971 A12 1.88074 -0.00009 0.00007 -0.00023 -0.00016 1.88059 A13 1.68921 -0.00003 0.00008 -0.00031 -0.00023 1.68898 A14 1.90264 0.00008 0.00102 0.00014 0.00116 1.90380 D1 -3.12921 -0.00011 0.00102 -0.00192 -0.00089 -3.13010 D2 -0.96570 -0.00007 0.00070 -0.00031 0.00039 -0.96531 D3 1.11656 0.00001 0.00131 0.00046 0.00177 1.11833 D4 0.98052 -0.00014 -0.00067 -0.00264 -0.00331 0.97721 D5 -3.13916 -0.00009 -0.00099 -0.00103 -0.00203 -3.14119 D6 -1.05690 -0.00001 -0.00039 -0.00026 -0.00065 -1.05754 D7 -1.09265 0.00008 -0.00073 0.00081 0.00008 -1.09257 D8 1.07086 0.00012 -0.00106 0.00242 0.00136 1.07221 D9 -3.13007 0.00020 -0.00045 0.00319 0.00274 -3.12733 D10 -1.13826 -0.00033 -0.00485 -0.02379 -0.02866 -1.16692 D11 1.02493 -0.00037 -0.00321 -0.02407 -0.02729 0.99764 D12 3.05600 -0.00018 -0.00462 -0.02328 -0.02789 3.02810 D13 1.15077 0.00007 -0.00438 0.01680 0.01242 1.16319 D14 -1.02036 0.00002 -0.00406 0.01512 0.01106 -1.00930 D15 -3.03236 0.00000 -0.00397 0.01517 0.01120 -3.02116 Item Value Threshold Converged? Maximum Force 0.000465 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.027365 0.000006 NO RMS Displacement 0.008283 0.000004 NO Predicted change in Energy=-1.554648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007275 0.046752 -0.012135 2 6 0 -1.102939 1.097494 0.123635 3 16 0 -2.797700 0.398346 -0.007724 4 1 0 -2.759750 -0.323326 1.125808 5 1 0 -0.998451 1.645739 1.059408 6 1 0 -1.045732 1.820258 -0.694139 7 8 0 1.296689 0.612262 0.108335 8 1 0 1.460569 1.189644 -0.645722 9 1 0 -0.120473 -0.498261 -0.955236 10 1 0 -0.080772 -0.678327 0.799610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524130 0.000000 3 S 2.812492 1.838009 0.000000 4 H 3.001332 2.401687 1.344301 0.000000 5 H 2.165039 1.089570 2.435582 2.642688 0.000000 6 H 2.165374 1.092892 2.358472 3.293177 1.762844 7 O 1.426406 2.448244 4.101615 4.285472 2.690777 8 H 1.965248 2.678054 4.377904 4.820631 3.026924 9 H 1.095122 2.162322 2.978125 3.365580 3.070239 10 H 1.090904 2.157617 3.031948 2.722012 2.512153 6 7 8 9 10 6 H 0.000000 7 O 2.755023 0.000000 8 H 2.584872 0.963758 0.000000 9 H 2.509941 2.091122 2.333348 0.000000 10 H 3.066816 2.010194 2.820290 1.764507 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040730 -0.486427 -0.089234 2 6 0 -0.024091 0.583191 0.123016 3 16 0 -1.737444 -0.048413 -0.086213 4 1 0 -1.737247 -0.864174 0.982281 5 1 0 0.084145 1.046778 1.103085 6 1 0 0.066482 1.370334 -0.629722 7 8 0 2.359572 0.025360 0.093421 8 1 0 2.551434 0.658956 -0.606989 9 1 0 0.923988 -0.945901 -1.076426 10 1 0 0.933888 -1.274852 0.657119 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7566346 2.3507367 2.2592448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1180282442 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.24D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002342 0.000101 0.000090 Ang= 0.27 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313350316 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000419245 -0.000443662 0.000118011 2 6 0.000196499 0.000338275 -0.000074708 3 16 0.000022051 -0.000098881 0.000098649 4 1 -0.000036494 -0.000025006 -0.000023579 5 1 -0.000046432 0.000016077 -0.000048057 6 1 0.000044083 0.000012735 0.000096790 7 8 -0.000376014 0.000688893 0.000000662 8 1 0.000075330 -0.000362346 -0.000085224 9 1 -0.000076820 0.000125033 -0.000035818 10 1 -0.000221449 -0.000251120 -0.000046725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688893 RMS 0.000222198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552967 RMS 0.000150521 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.29D-05 DEPred=-1.55D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 4.7568D-01 1.5913D-01 Trust test= 1.47D+00 RLast= 5.30D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00253 0.00410 0.00532 0.04751 0.05530 Eigenvalues --- 0.05754 0.05907 0.11540 0.12067 0.13951 Eigenvalues --- 0.14064 0.16074 0.16554 0.21907 0.23764 Eigenvalues --- 0.26089 0.30403 0.31651 0.34237 0.34553 Eigenvalues --- 0.34791 0.34985 0.41049 0.55052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.19858182D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37546 -1.37546 Iteration 1 RMS(Cart)= 0.01325017 RMS(Int)= 0.00030424 Iteration 2 RMS(Cart)= 0.00026817 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88019 0.00004 -0.00092 0.00117 0.00025 2.88044 R2 2.69552 -0.00015 -0.00097 -0.00035 -0.00132 2.69419 R3 2.06948 -0.00002 0.00001 -0.00012 -0.00011 2.06937 R4 2.06151 0.00015 0.00051 0.00002 0.00054 2.06205 R5 3.47333 0.00006 0.00022 0.00042 0.00064 3.47398 R6 2.05899 -0.00004 0.00024 -0.00031 -0.00007 2.05892 R7 2.06527 -0.00006 -0.00025 0.00004 -0.00021 2.06506 R8 2.54036 -0.00001 0.00031 -0.00024 0.00007 2.54043 R9 1.82124 -0.00014 -0.00026 -0.00017 -0.00043 1.82081 A1 1.95662 -0.00055 0.00510 -0.00394 0.00115 1.95778 A2 1.92357 0.00008 -0.00192 0.00044 -0.00149 1.92208 A3 1.92144 0.00000 -0.00328 0.00198 -0.00131 1.92013 A4 1.94393 0.00017 0.00081 0.00010 0.00091 1.94484 A5 1.83615 0.00039 0.00024 0.00177 0.00201 1.83816 A6 1.87870 -0.00006 -0.00116 -0.00009 -0.00126 1.87744 A7 1.97604 -0.00022 -0.00360 0.00030 -0.00331 1.97274 A8 1.93313 0.00009 0.00223 -0.00091 0.00132 1.93445 A9 1.93012 0.00005 0.00114 0.00089 0.00202 1.93214 A10 1.91899 0.00003 0.00206 -0.00186 0.00021 1.91920 A11 1.81971 0.00012 -0.00169 0.00225 0.00055 1.82026 A12 1.88059 -0.00006 -0.00021 -0.00053 -0.00075 1.87984 A13 1.68898 0.00012 -0.00032 0.00140 0.00108 1.69006 A14 1.90380 -0.00007 0.00159 -0.00140 0.00019 1.90399 D1 -3.13010 -0.00005 -0.00123 0.00197 0.00074 -3.12936 D2 -0.96531 -0.00011 0.00053 -0.00097 -0.00043 -0.96574 D3 1.11833 -0.00009 0.00244 -0.00164 0.00080 1.11913 D4 0.97721 0.00007 -0.00455 0.00438 -0.00017 0.97704 D5 -3.14119 0.00001 -0.00279 0.00145 -0.00134 3.14066 D6 -1.05754 0.00002 -0.00089 0.00077 -0.00011 -1.05765 D7 -1.09257 0.00009 0.00011 0.00300 0.00310 -1.08947 D8 1.07221 0.00003 0.00187 0.00007 0.00193 1.07414 D9 -3.12733 0.00005 0.00377 -0.00061 0.00316 -3.12417 D10 -1.16692 -0.00016 -0.03941 -0.00906 -0.04848 -1.21540 D11 0.99764 -0.00034 -0.03753 -0.01135 -0.04888 0.94876 D12 3.02810 -0.00010 -0.03837 -0.01041 -0.04877 2.97933 D13 1.16319 -0.00003 0.01708 -0.02496 -0.00788 1.15531 D14 -1.00930 -0.00001 0.01521 -0.02255 -0.00735 -1.01665 D15 -3.02116 -0.00001 0.01540 -0.02227 -0.00687 -3.02803 Item Value Threshold Converged? Maximum Force 0.000553 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.050493 0.000006 NO RMS Displacement 0.013256 0.000004 NO Predicted change in Energy=-1.611034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008188 0.053541 -0.009283 2 6 0 -1.105786 1.102478 0.126315 3 16 0 -2.797230 0.394956 -0.007706 4 1 0 -2.754705 -0.335893 1.119814 5 1 0 -1.004825 1.650220 1.062727 6 1 0 -1.050884 1.826858 -0.690037 7 8 0 1.294747 0.619193 0.113331 8 1 0 1.476400 1.162924 -0.661105 9 1 0 -0.121125 -0.490205 -0.953076 10 1 0 -0.084239 -0.673491 0.800860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524263 0.000000 3 S 2.809862 1.838350 0.000000 4 H 2.994975 2.403100 1.344340 0.000000 5 H 2.166074 1.089533 2.436028 2.647638 0.000000 6 H 2.166863 1.092781 2.359161 3.294853 1.762244 7 O 1.425705 2.448732 4.099903 4.280568 2.693028 8 H 1.964588 2.700254 4.390971 4.829118 3.060316 9 H 1.095062 2.161315 2.973007 3.355060 3.070148 10 H 1.091188 2.156997 3.025835 2.710553 2.513103 6 7 8 9 10 6 H 0.000000 7 O 2.757868 0.000000 8 H 2.613200 0.963531 0.000000 9 H 2.510463 2.091096 2.317363 0.000000 10 H 3.067397 2.011301 2.818751 1.763873 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039462 -0.483525 -0.087254 2 6 0 -0.024878 0.587113 0.123201 3 16 0 -1.736680 -0.049524 -0.086468 4 1 0 -1.732951 -0.871716 0.977128 5 1 0 0.081644 1.052202 1.102704 6 1 0 0.064454 1.373964 -0.629831 7 8 0 2.358500 0.025847 0.095271 8 1 0 2.568036 0.625040 -0.629611 9 1 0 0.921200 -0.943623 -1.073907 10 1 0 0.928989 -1.271793 0.659152 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7272142 2.3520970 2.2606242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1330628743 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.22D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001336 0.000083 0.000087 Ang= 0.15 deg. ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313369739 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001502 -0.000677914 0.000108403 2 6 0.000019868 0.000268530 -0.000019799 3 16 -0.000067587 0.000048054 0.000022183 4 1 0.000040136 0.000033060 -0.000002106 5 1 0.000022167 -0.000068910 0.000006933 6 1 0.000091022 -0.000076832 0.000019997 7 8 -0.000047122 0.000600494 -0.000017592 8 1 0.000018072 -0.000114364 -0.000030448 9 1 0.000028932 0.000079629 -0.000022873 10 1 -0.000103985 -0.000091746 -0.000064697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677914 RMS 0.000180992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785605 RMS 0.000169291 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.94D-05 DEPred=-1.61D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 4.7568D-01 2.5705D-01 Trust test= 1.21D+00 RLast= 8.57D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00262 0.00306 0.00533 0.04801 0.05324 Eigenvalues --- 0.05736 0.06028 0.11640 0.12009 0.13897 Eigenvalues --- 0.14027 0.16242 0.16655 0.22867 0.24071 Eigenvalues --- 0.26068 0.26810 0.32238 0.34213 0.34404 Eigenvalues --- 0.34773 0.35001 0.41389 0.55061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-8.27266985D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18276 0.15622 -0.33899 Iteration 1 RMS(Cart)= 0.00366954 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88044 0.00007 -0.00018 0.00044 0.00026 2.88070 R2 2.69419 0.00016 -0.00048 0.00047 -0.00001 2.69418 R3 2.06937 -0.00002 -0.00002 -0.00007 -0.00009 2.06928 R4 2.06205 0.00002 0.00022 -0.00004 0.00019 2.06223 R5 3.47398 -0.00001 0.00017 0.00001 0.00018 3.47416 R6 2.05892 -0.00003 0.00005 -0.00011 -0.00007 2.05885 R7 2.06506 -0.00006 -0.00010 -0.00013 -0.00023 2.06483 R8 2.54043 -0.00002 0.00009 -0.00012 -0.00003 2.54041 R9 1.82081 -0.00004 -0.00014 -0.00005 -0.00019 1.82062 A1 1.95778 -0.00079 0.00147 -0.00405 -0.00258 1.95520 A2 1.92208 0.00020 -0.00075 0.00067 -0.00008 1.92200 A3 1.92013 0.00014 -0.00105 0.00124 0.00019 1.92032 A4 1.94484 0.00021 0.00036 -0.00006 0.00031 1.94514 A5 1.83816 0.00036 0.00042 0.00198 0.00241 1.84057 A6 1.87744 -0.00008 -0.00052 0.00047 -0.00005 1.87739 A7 1.97274 0.00024 -0.00149 0.00156 0.00007 1.97281 A8 1.93445 -0.00010 0.00079 -0.00100 -0.00021 1.93424 A9 1.93214 -0.00015 0.00065 -0.00095 -0.00030 1.93184 A10 1.91920 -0.00008 0.00055 -0.00064 -0.00009 1.91911 A11 1.82026 0.00001 -0.00032 0.00082 0.00050 1.82076 A12 1.87984 0.00008 -0.00019 0.00025 0.00005 1.87990 A13 1.69006 -0.00012 0.00012 -0.00060 -0.00049 1.68958 A14 1.90399 -0.00004 0.00043 -0.00058 -0.00015 1.90384 D1 -3.12936 -0.00005 -0.00017 0.00008 -0.00008 -3.12944 D2 -0.96574 -0.00005 0.00005 -0.00036 -0.00031 -0.96605 D3 1.11913 -0.00011 0.00075 -0.00131 -0.00057 1.11856 D4 0.97704 0.00011 -0.00115 0.00260 0.00145 0.97849 D5 3.14066 0.00011 -0.00093 0.00216 0.00123 -3.14130 D6 -1.05765 0.00005 -0.00024 0.00120 0.00097 -1.05669 D7 -1.08947 0.00000 0.00059 0.00085 0.00144 -1.08803 D8 1.07414 0.00000 0.00081 0.00041 0.00122 1.07536 D9 -3.12417 -0.00006 0.00151 -0.00054 0.00096 -3.12320 D10 -1.21540 -0.00002 -0.01857 0.00074 -0.01784 -1.23323 D11 0.94876 -0.00019 -0.01818 -0.00145 -0.01964 0.92912 D12 2.97933 0.00002 -0.01837 0.00021 -0.01816 2.96117 D13 1.15531 0.00002 0.00277 0.00012 0.00289 1.15819 D14 -1.01665 0.00003 0.00241 0.00077 0.00317 -1.01348 D15 -3.02803 -0.00003 0.00254 0.00034 0.00289 -3.02514 Item Value Threshold Converged? Maximum Force 0.000786 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.012769 0.000006 NO RMS Displacement 0.003667 0.000004 NO Predicted change in Energy=-4.067500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007835 0.054368 -0.008702 2 6 0 -1.106511 1.102359 0.127017 3 16 0 -2.797408 0.393568 -0.008522 4 1 0 -2.755774 -0.334867 1.120575 5 1 0 -1.006535 1.649210 1.064013 6 1 0 -1.051190 1.827425 -0.688536 7 8 0 1.293043 0.624384 0.115475 8 1 0 1.479796 1.156168 -0.665887 9 1 0 -0.118940 -0.487711 -0.953618 10 1 0 -0.084481 -0.674322 0.800027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524400 0.000000 3 S 2.810120 1.838447 0.000000 4 H 2.996321 2.402674 1.344325 0.000000 5 H 2.166020 1.089497 2.436020 2.645675 0.000000 6 H 2.166679 1.092661 2.359585 3.294540 1.762152 7 O 1.425701 2.446723 4.098834 4.280573 2.690362 8 H 1.964408 2.705656 4.394105 4.832668 3.068792 9 H 1.095015 2.161340 2.973895 3.358352 3.070031 10 H 1.091286 2.157332 3.025576 2.711786 2.513697 6 7 8 9 10 6 H 0.000000 7 O 2.754845 0.000000 8 H 2.618586 0.963430 0.000000 9 H 2.509824 2.091270 2.311077 0.000000 10 H 3.067423 2.013162 2.818964 1.763882 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039618 -0.484532 -0.086615 2 6 0 -0.024505 0.586735 0.122724 3 16 0 -1.736614 -0.049433 -0.086703 4 1 0 -1.734120 -0.867652 0.979937 5 1 0 0.082016 1.052337 1.101944 6 1 0 0.065781 1.372907 -0.630729 7 8 0 2.357400 0.027910 0.096346 8 1 0 2.572037 0.614206 -0.637402 9 1 0 0.922239 -0.944353 -1.073451 10 1 0 0.927985 -1.273019 0.659530 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7204900 2.3525979 2.2613500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1380838508 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000886 0.000057 0.000055 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313374697 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000180437 -0.000341931 0.000020234 2 6 -0.000098618 0.000101106 -0.000042092 3 16 -0.000052640 0.000066799 0.000052234 4 1 0.000008947 0.000009922 -0.000011560 5 1 0.000029944 -0.000063567 0.000008214 6 1 0.000080790 -0.000045368 -0.000010146 7 8 0.000113191 0.000259925 0.000059034 8 1 -0.000005081 -0.000035378 -0.000022398 9 1 0.000051059 0.000033845 0.000004605 10 1 0.000052846 0.000014646 -0.000058125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341931 RMS 0.000098551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336407 RMS 0.000095445 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.96D-06 DEPred=-4.07D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 4.7568D-01 9.8735D-02 Trust test= 1.22D+00 RLast= 3.29D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.00282 0.00534 0.04815 0.05259 Eigenvalues --- 0.05738 0.06116 0.11457 0.12441 0.13843 Eigenvalues --- 0.14154 0.16412 0.16622 0.20817 0.23478 Eigenvalues --- 0.25499 0.26112 0.32597 0.34218 0.34768 Eigenvalues --- 0.34831 0.35511 0.41641 0.55080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.51044463D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69611 -0.69552 -0.14139 0.14080 Iteration 1 RMS(Cart)= 0.00194637 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88070 0.00007 0.00027 -0.00005 0.00022 2.88092 R2 2.69418 0.00019 0.00009 0.00045 0.00055 2.69473 R3 2.06928 -0.00003 -0.00006 -0.00006 -0.00012 2.06916 R4 2.06223 -0.00006 0.00008 -0.00020 -0.00013 2.06211 R5 3.47416 0.00001 0.00010 -0.00001 0.00010 3.47426 R6 2.05885 -0.00002 -0.00007 -0.00000 -0.00008 2.05877 R7 2.06483 -0.00002 -0.00013 -0.00000 -0.00013 2.06470 R8 2.54041 -0.00002 -0.00005 -0.00000 -0.00005 2.54035 R9 1.82062 -0.00000 -0.00011 0.00004 -0.00007 1.82055 A1 1.95520 -0.00034 -0.00232 0.00010 -0.00222 1.95298 A2 1.92200 0.00011 0.00014 0.00039 0.00053 1.92253 A3 1.92032 0.00012 0.00047 0.00034 0.00081 1.92113 A4 1.94514 0.00008 0.00013 -0.00016 -0.00003 1.94511 A5 1.84057 0.00008 0.00165 -0.00095 0.00071 1.84127 A6 1.87739 -0.00004 0.00008 0.00025 0.00033 1.87772 A7 1.97281 0.00027 0.00042 0.00097 0.00139 1.97419 A8 1.93424 -0.00012 -0.00037 -0.00061 -0.00098 1.93326 A9 1.93184 -0.00013 -0.00032 -0.00067 -0.00100 1.93085 A10 1.91911 -0.00008 -0.00027 0.00003 -0.00025 1.91887 A11 1.82076 -0.00002 0.00052 0.00012 0.00064 1.82141 A12 1.87990 0.00008 0.00006 0.00019 0.00025 1.88014 A13 1.68958 -0.00002 -0.00031 0.00017 -0.00014 1.68944 A14 1.90384 -0.00004 -0.00027 0.00007 -0.00020 1.90363 D1 -3.12944 0.00001 0.00007 0.00051 0.00058 -3.12886 D2 -0.96605 0.00002 -0.00027 0.00080 0.00053 -0.96552 D3 1.11856 -0.00005 -0.00064 0.00020 -0.00044 1.11812 D4 0.97849 0.00007 0.00148 0.00036 0.00184 0.98033 D5 -3.14130 0.00008 0.00114 0.00065 0.00179 -3.13952 D6 -1.05669 0.00001 0.00076 0.00005 0.00082 -1.05587 D7 -1.08803 -0.00002 0.00100 -0.00039 0.00061 -1.08742 D8 1.07536 -0.00002 0.00066 -0.00010 0.00056 1.07592 D9 -3.12320 -0.00008 0.00029 -0.00070 -0.00042 -3.12362 D10 -1.23323 -0.00000 -0.00841 -0.00025 -0.00866 -1.24190 D11 0.92912 -0.00005 -0.00986 0.00021 -0.00965 0.91947 D12 2.96117 -0.00001 -0.00874 -0.00012 -0.00886 2.95231 D13 1.15819 0.00000 0.00026 0.00004 0.00030 1.15849 D14 -1.01348 0.00002 0.00065 0.00011 0.00076 -1.01272 D15 -3.02514 -0.00002 0.00043 -0.00018 0.00025 -3.02489 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.006458 0.000006 NO RMS Displacement 0.001945 0.000004 NO Predicted change in Energy=-1.244807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007694 0.054210 -0.008596 2 6 0 -1.107039 1.101674 0.127103 3 16 0 -2.798586 0.394248 -0.008158 4 1 0 -2.757319 -0.333864 1.121127 5 1 0 -1.006562 1.647942 1.064338 6 1 0 -1.050601 1.826793 -0.688232 7 8 0 1.291810 0.627802 0.116817 8 1 0 1.480682 1.153978 -0.667779 9 1 0 -0.116895 -0.486946 -0.954188 10 1 0 -0.083632 -0.675257 0.799409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524518 0.000000 3 S 2.811531 1.838499 0.000000 4 H 2.997885 2.402557 1.344298 0.000000 5 H 2.165388 1.089456 2.435846 2.644983 0.000000 6 H 2.166012 1.092590 2.360113 3.294709 1.762222 7 O 1.425990 2.445228 4.098964 4.281225 2.687191 8 H 1.964504 2.707558 4.395956 4.834720 3.070930 9 H 1.094951 2.161779 2.977070 3.361875 3.069805 10 H 1.091220 2.157972 3.027702 2.714527 2.513810 6 7 8 9 10 6 H 0.000000 7 O 2.751831 0.000000 8 H 2.619255 0.963392 0.000000 9 H 2.509169 2.091450 2.308011 0.000000 10 H 3.067304 2.013885 2.818833 1.763992 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040237 -0.485769 -0.086923 2 6 0 -0.024200 0.585397 0.122198 3 16 0 -1.737143 -0.048889 -0.086578 4 1 0 -1.735196 -0.866560 0.980450 5 1 0 0.083029 1.050557 1.101505 6 1 0 0.067403 1.371370 -0.631199 7 8 0 2.356937 0.029786 0.097332 8 1 0 2.573678 0.610452 -0.640214 9 1 0 0.924571 -0.944858 -1.074231 10 1 0 0.929090 -1.274798 0.658624 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7311098 2.3518994 2.2608965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1250709848 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000030 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376256 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000143118 -0.000056575 -0.000024195 2 6 -0.000080047 -0.000019575 -0.000008000 3 16 0.000013128 0.000044100 0.000012120 4 1 0.000003709 0.000000342 -0.000003071 5 1 0.000014355 -0.000016099 0.000003633 6 1 0.000008654 -0.000004731 -0.000011184 7 8 0.000106445 0.000031287 0.000049750 8 1 -0.000011539 -0.000001814 -0.000012522 9 1 0.000030748 0.000001192 0.000010767 10 1 0.000057664 0.000021872 -0.000017297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143118 RMS 0.000042566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101519 RMS 0.000030929 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.56D-06 DEPred=-1.24D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 4.7568D-01 4.9086D-02 Trust test= 1.25D+00 RLast= 1.64D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00282 0.00533 0.04821 0.05193 Eigenvalues --- 0.05703 0.05899 0.11066 0.12399 0.13929 Eigenvalues --- 0.14284 0.16287 0.16493 0.18103 0.23805 Eigenvalues --- 0.26038 0.26120 0.32388 0.34217 0.34718 Eigenvalues --- 0.34849 0.35164 0.40954 0.55112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.18552497D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.45408 -0.67226 0.23145 -0.01327 0.00000 Iteration 1 RMS(Cart)= 0.00046411 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88092 0.00003 0.00005 0.00003 0.00008 2.88100 R2 2.69473 0.00010 0.00023 0.00014 0.00037 2.69510 R3 2.06916 -0.00001 -0.00004 -0.00002 -0.00006 2.06910 R4 2.06211 -0.00003 -0.00009 -0.00000 -0.00009 2.06201 R5 3.47426 -0.00003 0.00001 -0.00024 -0.00023 3.47403 R6 2.05877 -0.00000 -0.00002 0.00001 -0.00001 2.05876 R7 2.06470 0.00001 -0.00001 0.00002 0.00000 2.06470 R8 2.54035 -0.00000 -0.00002 0.00001 -0.00001 2.54034 R9 1.82055 0.00001 0.00000 0.00001 0.00001 1.82056 A1 1.95298 -0.00002 -0.00043 0.00004 -0.00039 1.95259 A2 1.92253 0.00003 0.00024 0.00014 0.00038 1.92291 A3 1.92113 0.00004 0.00031 0.00010 0.00041 1.92154 A4 1.94511 -0.00001 -0.00007 -0.00010 -0.00017 1.94494 A5 1.84127 -0.00004 -0.00018 -0.00019 -0.00037 1.84090 A6 1.87772 -0.00001 0.00015 -0.00001 0.00014 1.87786 A7 1.97419 0.00010 0.00057 0.00006 0.00063 1.97482 A8 1.93326 -0.00005 -0.00038 -0.00002 -0.00041 1.93285 A9 1.93085 -0.00003 -0.00036 0.00010 -0.00026 1.93059 A10 1.91887 -0.00002 -0.00009 0.00006 -0.00003 1.91884 A11 1.82141 -0.00002 0.00019 -0.00019 -0.00000 1.82140 A12 1.88014 0.00002 0.00009 -0.00002 0.00008 1.88022 A13 1.68944 -0.00001 0.00006 -0.00014 -0.00009 1.68935 A14 1.90363 -0.00003 -0.00006 -0.00012 -0.00017 1.90346 D1 -3.12886 0.00001 0.00029 -0.00006 0.00023 -3.12863 D2 -0.96552 0.00002 0.00030 0.00005 0.00035 -0.96517 D3 1.11812 -0.00000 -0.00007 0.00008 0.00001 1.11813 D4 0.98033 0.00001 0.00052 -0.00006 0.00045 0.98079 D5 -3.13952 0.00002 0.00053 0.00004 0.00057 -3.13894 D6 -1.05587 0.00000 0.00016 0.00008 0.00023 -1.05564 D7 -1.08742 -0.00002 0.00000 -0.00020 -0.00020 -1.08762 D8 1.07592 -0.00001 0.00001 -0.00010 -0.00009 1.07583 D9 -3.12362 -0.00003 -0.00036 -0.00007 -0.00042 -3.12404 D10 -1.24190 -0.00000 -0.00069 -0.00005 -0.00074 -1.24264 D11 0.91947 0.00002 -0.00074 0.00009 -0.00066 0.91882 D12 2.95231 -0.00002 -0.00071 -0.00008 -0.00079 2.95152 D13 1.15849 -0.00001 -0.00060 0.00001 -0.00058 1.15790 D14 -1.01272 0.00000 -0.00044 -0.00004 -0.00049 -1.01320 D15 -3.02489 -0.00000 -0.00061 0.00005 -0.00056 -3.02545 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.001302 0.000006 NO RMS Displacement 0.000464 0.000004 NO Predicted change in Energy=-1.051510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007764 0.054033 -0.008636 2 6 0 -1.107228 1.101431 0.127059 3 16 0 -2.799058 0.394937 -0.007890 4 1 0 -2.757609 -0.333694 1.121047 5 1 0 -1.006318 1.647611 1.064294 6 1 0 -1.050547 1.826490 -0.688315 7 8 0 1.291637 0.628286 0.117050 8 1 0 1.480513 1.154039 -0.667837 9 1 0 -0.116358 -0.487103 -0.954275 10 1 0 -0.083102 -0.675449 0.799344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524558 0.000000 3 S 2.812035 1.838378 0.000000 4 H 2.998027 2.402365 1.344292 0.000000 5 H 2.165128 1.089451 2.435710 2.644959 0.000000 6 H 2.165863 1.092592 2.360003 3.294579 1.762269 7 O 1.426186 2.445102 4.099250 4.281333 2.686428 8 H 1.964567 2.707588 4.396190 4.834784 3.070540 9 H 1.094922 2.162070 2.978341 3.362544 3.069796 10 H 1.091170 2.158264 3.028823 2.715378 2.513789 6 7 8 9 10 6 H 0.000000 7 O 2.751387 0.000000 8 H 2.618944 0.963399 0.000000 9 H 2.509213 2.091478 2.307681 0.000000 10 H 3.067373 2.013742 2.818605 1.764018 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040446 -0.486068 -0.087167 2 6 0 -0.024255 0.584867 0.122090 3 16 0 -1.737365 -0.048683 -0.086479 4 1 0 -1.735189 -0.867035 0.980018 5 1 0 0.083308 1.049766 1.101479 6 1 0 0.067522 1.370919 -0.631207 7 8 0 2.356991 0.030259 0.097554 8 1 0 2.573680 0.610683 -0.640207 9 1 0 0.925482 -0.944995 -1.074600 10 1 0 0.929968 -1.275276 0.658217 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7378198 2.3514968 2.2605652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1191346997 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000000 -0.000018 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376395 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000041020 0.000002504 -0.000009633 2 6 -0.000017579 -0.000017196 -0.000004627 3 16 0.000013060 0.000003656 0.000006862 4 1 -0.000006253 -0.000003896 -0.000000416 5 1 0.000005855 0.000001092 -0.000000991 6 1 0.000003772 0.000003059 -0.000001206 7 8 0.000035195 0.000004337 0.000009450 8 1 -0.000002731 0.000001716 -0.000002893 9 1 0.000004426 0.000000206 0.000003269 10 1 0.000005274 0.000004522 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041020 RMS 0.000011831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032496 RMS 0.000007213 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.40D-07 DEPred=-1.05D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.24D-03 DXMaxT set to 2.83D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00265 0.00281 0.00533 0.04804 0.05150 Eigenvalues --- 0.05399 0.05826 0.10618 0.11929 0.13904 Eigenvalues --- 0.14171 0.16031 0.16797 0.18595 0.23416 Eigenvalues --- 0.24785 0.26101 0.32490 0.34133 0.34354 Eigenvalues --- 0.34796 0.34948 0.39050 0.55129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-7.52188167D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.26013 -0.30206 0.04193 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00009421 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88100 -0.00001 0.00001 -0.00004 -0.00003 2.88096 R2 2.69510 0.00003 0.00007 0.00004 0.00011 2.69521 R3 2.06910 -0.00000 -0.00001 -0.00000 -0.00001 2.06909 R4 2.06201 -0.00000 -0.00002 0.00001 -0.00001 2.06200 R5 3.47403 -0.00001 -0.00006 0.00001 -0.00005 3.47398 R6 2.05876 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06470 0.00000 0.00001 0.00000 0.00001 2.06471 R8 2.54034 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 1.82056 0.00000 0.00001 0.00000 0.00001 1.82057 A1 1.95259 0.00001 -0.00001 0.00003 0.00002 1.95261 A2 1.92291 0.00000 0.00008 -0.00002 0.00006 1.92297 A3 1.92154 -0.00000 0.00007 -0.00007 0.00001 1.92154 A4 1.94494 -0.00001 -0.00004 0.00001 -0.00003 1.94491 A5 1.84090 -0.00001 -0.00013 0.00004 -0.00008 1.84082 A6 1.87786 0.00000 0.00002 -0.00000 0.00002 1.87788 A7 1.97482 0.00001 0.00011 -0.00003 0.00008 1.97490 A8 1.93285 -0.00001 -0.00006 -0.00001 -0.00008 1.93278 A9 1.93059 -0.00000 -0.00003 -0.00002 -0.00004 1.93054 A10 1.91884 0.00000 0.00000 0.00004 0.00004 1.91888 A11 1.82140 0.00000 -0.00003 0.00006 0.00003 1.82143 A12 1.88022 0.00000 0.00001 -0.00004 -0.00003 1.88019 A13 1.68935 0.00002 -0.00002 0.00014 0.00013 1.68948 A14 1.90346 -0.00001 -0.00004 -0.00000 -0.00004 1.90342 D1 -3.12863 0.00000 0.00004 0.00005 0.00008 -3.12855 D2 -0.96517 0.00000 0.00007 0.00006 0.00013 -0.96504 D3 1.11813 -0.00000 0.00002 -0.00000 0.00002 1.11815 D4 0.98079 0.00000 0.00004 0.00002 0.00006 0.98085 D5 -3.13894 0.00000 0.00007 0.00004 0.00011 -3.13883 D6 -1.05564 -0.00000 0.00003 -0.00003 0.00000 -1.05564 D7 -1.08762 -0.00000 -0.00008 0.00008 -0.00000 -1.08762 D8 1.07583 0.00000 -0.00005 0.00009 0.00005 1.07588 D9 -3.12404 -0.00000 -0.00009 0.00003 -0.00006 -3.12411 D10 -1.24264 -0.00000 0.00017 -0.00001 0.00016 -1.24247 D11 0.91882 0.00000 0.00023 0.00000 0.00023 0.91905 D12 2.95152 -0.00000 0.00017 0.00003 0.00019 2.95171 D13 1.15790 -0.00000 -0.00016 -0.00005 -0.00021 1.15769 D14 -1.01320 0.00000 -0.00016 -0.00004 -0.00020 -1.01340 D15 -3.02545 -0.00000 -0.00016 -0.00005 -0.00020 -3.02565 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-5.388736D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007794 0.054024 -0.008656 2 6 0 -1.107243 1.101413 0.127036 3 16 0 -2.799106 0.395045 -0.007784 4 1 0 -2.757701 -0.333814 1.121010 5 1 0 -1.006195 1.647626 1.064237 6 1 0 -1.050524 1.826450 -0.688363 7 8 0 1.291675 0.628267 0.117053 8 1 0 1.480477 1.154137 -0.667778 9 1 0 -0.116337 -0.487148 -0.954272 10 1 0 -0.083087 -0.675417 0.799356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524541 0.000000 3 S 2.812066 1.838351 0.000000 4 H 2.998091 2.402472 1.344294 0.000000 5 H 2.165058 1.089452 2.435717 2.645203 0.000000 6 H 2.165821 1.092598 2.360010 3.294696 1.762257 7 O 1.426246 2.445153 4.099325 4.281468 2.686347 8 H 1.964597 2.707545 4.396207 4.834864 3.070333 9 H 1.094915 2.162094 2.978482 3.362605 3.069771 10 H 1.091163 2.158248 3.028881 2.715458 2.513727 6 7 8 9 10 6 H 0.000000 7 O 2.751405 0.000000 8 H 2.618853 0.963403 0.000000 9 H 2.509213 2.091503 2.307750 0.000000 10 H 3.067341 2.013728 2.818596 1.764019 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040445 -0.486072 -0.087233 2 6 0 -0.024272 0.584812 0.122074 3 16 0 -1.737391 -0.048649 -0.086451 4 1 0 -1.735273 -0.867296 0.979822 5 1 0 0.083392 1.049670 1.101472 6 1 0 0.067542 1.370902 -0.631187 7 8 0 2.357040 0.030260 0.097586 8 1 0 2.573664 0.610861 -0.640060 9 1 0 0.925570 -0.944967 -1.074683 10 1 0 0.930014 -1.275302 0.658125 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7390995 2.3514251 2.2604978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1179577534 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376401 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000007336 -0.000000359 -0.000000612 2 6 -0.000001565 -0.000005506 0.000002415 3 16 0.000004396 0.000001329 -0.000003429 4 1 0.000002422 0.000000348 0.000001076 5 1 0.000000941 0.000002137 0.000000121 6 1 -0.000003969 0.000000916 -0.000000001 7 8 0.000002857 0.000000263 0.000000331 8 1 -0.000001086 0.000000498 -0.000001024 9 1 0.000002123 0.000000536 0.000000174 10 1 0.000001218 -0.000000162 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007336 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006745 RMS 0.000001958 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.65D-09 DEPred=-5.39D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.97D-04 DXMaxT set to 2.83D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00287 0.00532 0.04588 0.05141 Eigenvalues --- 0.05424 0.05862 0.10598 0.11711 0.13691 Eigenvalues --- 0.14198 0.15936 0.18220 0.18634 0.21639 Eigenvalues --- 0.26031 0.26117 0.32561 0.34054 0.34586 Eigenvalues --- 0.34756 0.35172 0.37380 0.55131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.30674492D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.99334 0.00666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88096 -0.00000 0.00000 -0.00001 -0.00001 2.88096 R2 2.69521 0.00000 -0.00000 0.00001 0.00001 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47398 -0.00001 0.00000 -0.00003 -0.00003 3.47395 R6 2.05877 0.00000 -0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 -0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 1.82057 0.00000 -0.00000 0.00000 0.00000 1.82057 A1 1.95261 0.00000 -0.00000 0.00001 0.00001 1.95262 A2 1.92297 0.00000 -0.00000 0.00001 0.00001 1.92299 A3 1.92154 0.00000 -0.00000 0.00001 0.00001 1.92155 A4 1.94491 -0.00000 0.00000 -0.00002 -0.00002 1.94489 A5 1.84082 -0.00000 0.00000 -0.00002 -0.00001 1.84081 A6 1.87788 0.00000 -0.00000 0.00001 0.00001 1.87789 A7 1.97490 -0.00000 -0.00000 -0.00001 -0.00001 1.97489 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93054 0.00000 0.00000 0.00002 0.00002 1.93056 A10 1.91888 0.00000 -0.00000 0.00002 0.00002 1.91890 A11 1.82143 -0.00000 -0.00000 -0.00003 -0.00003 1.82141 A12 1.88019 -0.00000 0.00000 -0.00001 -0.00001 1.88018 A13 1.68948 -0.00001 -0.00000 -0.00002 -0.00002 1.68945 A14 1.90342 -0.00000 0.00000 -0.00001 -0.00001 1.90341 D1 -3.12855 -0.00000 -0.00000 -0.00001 -0.00001 -3.12856 D2 -0.96504 -0.00000 -0.00000 0.00001 0.00001 -0.96503 D3 1.11815 0.00000 -0.00000 0.00001 0.00001 1.11816 D4 0.98085 -0.00000 -0.00000 -0.00000 -0.00000 0.98085 D5 -3.13883 0.00000 -0.00000 0.00002 0.00002 -3.13881 D6 -1.05564 0.00000 -0.00000 0.00002 0.00002 -1.05561 D7 -1.08762 -0.00000 0.00000 -0.00002 -0.00002 -1.08765 D8 1.07588 -0.00000 -0.00000 0.00000 0.00000 1.07588 D9 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D10 -1.24247 -0.00000 -0.00000 0.00003 0.00003 -1.24244 D11 0.91905 0.00000 -0.00000 0.00004 0.00004 0.91909 D12 2.95171 -0.00000 -0.00000 0.00003 0.00003 2.95174 D13 1.15769 -0.00000 0.00000 0.00005 0.00005 1.15774 D14 -1.01340 -0.00000 0.00000 0.00003 0.00003 -1.01337 D15 -3.02565 0.00000 0.00000 0.00005 0.00005 -3.02560 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.309651D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007802 0.054018 -0.008657 2 6 0 -1.107246 1.101407 0.127040 3 16 0 -2.799088 0.395037 -0.007807 4 1 0 -2.757683 -0.333779 1.121016 5 1 0 -1.006194 1.647626 1.064239 6 1 0 -1.050549 1.826452 -0.688355 7 8 0 1.291677 0.628253 0.117053 8 1 0 1.480459 1.154145 -0.667768 9 1 0 -0.116327 -0.487150 -0.954276 10 1 0 -0.083082 -0.675426 0.799355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524538 0.000000 3 S 2.812041 1.838334 0.000000 4 H 2.998065 2.402434 1.344294 0.000000 5 H 2.165059 1.089454 2.435720 2.645166 0.000000 6 H 2.165834 1.092599 2.359975 3.294651 1.762252 7 O 1.426252 2.445160 4.099310 4.281444 2.686354 8 H 1.964594 2.707530 4.396171 4.834823 3.070312 9 H 1.094914 2.162100 2.978466 3.362606 3.069778 10 H 1.091164 2.158252 3.028876 2.715451 2.513736 6 7 8 9 10 6 H 0.000000 7 O 2.751434 0.000000 8 H 2.618859 0.963403 0.000000 9 H 2.509230 2.091494 2.307740 0.000000 10 H 3.067355 2.013723 2.818589 1.764022 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040433 -0.486070 -0.087226 2 6 0 -0.024281 0.584813 0.122078 3 16 0 -1.737380 -0.048655 -0.086455 4 1 0 -1.735252 -0.867247 0.979861 5 1 0 0.083392 1.049690 1.101468 6 1 0 0.067504 1.370902 -0.631190 7 8 0 2.357037 0.030259 0.097578 8 1 0 2.573636 0.610873 -0.640066 9 1 0 0.925570 -0.944974 -1.074672 10 1 0 0.930020 -1.275294 0.658142 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7390316 2.3514465 2.2605185 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1184456115 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000477 0.000000191 0.000000087 2 6 0.000000377 -0.000001041 -0.000000300 3 16 0.000000669 -0.000001234 0.000000506 4 1 0.000000052 -0.000000669 0.000000412 5 1 -0.000000004 0.000000675 -0.000000231 6 1 -0.000000368 0.000000145 0.000000094 7 8 0.000000503 0.000001336 -0.000000800 8 1 -0.000000193 0.000000443 -0.000000226 9 1 -0.000000016 0.000000167 0.000000065 10 1 -0.000000543 -0.000000013 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001336 RMS 0.000000534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001551 RMS 0.000000493 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.14D-10 DEPred=-4.31D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.24D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00288 0.00529 0.04627 0.05145 Eigenvalues --- 0.05450 0.05961 0.10795 0.11797 0.13288 Eigenvalues --- 0.14223 0.16024 0.17613 0.19259 0.22313 Eigenvalues --- 0.25296 0.26097 0.32272 0.34031 0.34478 Eigenvalues --- 0.34639 0.34949 0.37109 0.55153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.55224987D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70515280D-03 Quartic linear search produced a step of -0.01200. Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88096 -0.00000 0.00000 -0.00000 -0.00000 2.88096 R2 2.69523 0.00000 -0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 0.00000 -0.00000 0.00000 0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 -0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 -0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 -0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 -0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 -0.00000 0.00000 0.00000 1.95262 A2 1.92299 -0.00000 -0.00000 -0.00000 -0.00000 1.92299 A3 1.92155 -0.00000 -0.00000 -0.00001 -0.00001 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00001 0.00001 1.84081 A6 1.87789 0.00000 -0.00000 -0.00000 -0.00000 1.87789 A7 1.97489 -0.00000 0.00000 -0.00001 -0.00001 1.97488 A8 1.93278 0.00000 -0.00000 0.00000 0.00000 1.93278 A9 1.93056 0.00000 -0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 -0.00000 0.00000 0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 -0.00000 0.00000 -0.00001 -0.00001 1.88018 A13 1.68945 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12856 D2 -0.96503 -0.00000 -0.00000 0.00001 0.00001 -0.96503 D3 1.11816 -0.00000 -0.00000 0.00000 0.00000 1.11817 D4 0.98085 -0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13881 -0.00000 -0.00000 0.00001 0.00001 -3.13881 D6 -1.05561 -0.00000 -0.00000 0.00000 0.00000 -1.05561 D7 -1.08765 0.00000 0.00000 0.00001 0.00001 -1.08764 D8 1.07588 0.00000 -0.00000 0.00001 0.00001 1.07589 D9 -3.12411 0.00000 -0.00000 0.00001 0.00001 -3.12410 D10 -1.24244 -0.00000 -0.00000 -0.00000 -0.00000 -1.24245 D11 0.91909 -0.00000 -0.00000 -0.00001 -0.00001 0.91909 D12 2.95174 0.00000 -0.00000 -0.00000 -0.00000 2.95174 D13 1.15774 -0.00000 -0.00000 0.00000 0.00000 1.15774 D14 -1.01337 -0.00000 -0.00000 0.00000 0.00000 -1.01337 D15 -3.02560 0.00000 -0.00000 0.00000 0.00000 -3.02560 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.379315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007803 0.054020 -0.008657 2 6 0 -1.107245 1.101409 0.127039 3 16 0 -2.799082 0.395028 -0.007806 4 1 0 -2.757679 -0.333785 1.121019 5 1 0 -1.006193 1.647633 1.064237 6 1 0 -1.050552 1.826455 -0.688355 7 8 0 1.291678 0.628251 0.117055 8 1 0 1.480465 1.154140 -0.667767 9 1 0 -0.116331 -0.487145 -0.954277 10 1 0 -0.083094 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812033 1.838334 0.000000 4 H 2.998062 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435723 2.645174 0.000000 6 H 2.165835 1.092600 2.359976 3.294655 1.762250 7 O 1.426253 2.445161 4.099306 4.281443 2.686355 8 H 1.964595 2.707534 4.396172 4.834826 3.070316 9 H 1.094914 2.162096 2.978455 3.362602 3.069777 10 H 1.091164 2.158247 3.028856 2.715436 2.513737 6 7 8 9 10 6 H 0.000000 7 O 2.751440 0.000000 8 H 2.618869 0.963403 0.000000 9 H 2.509228 2.091495 2.307739 0.000000 10 H 3.067353 2.013728 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040428 -0.486067 -0.087225 2 6 0 -0.024281 0.584818 0.122076 3 16 0 -1.737376 -0.048657 -0.086455 4 1 0 -1.735252 -0.867245 0.979864 5 1 0 0.083394 1.049702 1.101464 6 1 0 0.067503 1.370907 -0.631192 7 8 0 2.357036 0.030255 0.097579 8 1 0 2.573641 0.610863 -0.640067 9 1 0 0.925563 -0.944970 -1.074672 10 1 0 0.930004 -1.275291 0.658142 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389576 2.3514528 2.2605238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185340193 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000004 0.000000085 0.000000028 2 6 -0.000000009 -0.000000245 -0.000000129 3 16 0.000000031 -0.000000766 0.000000366 4 1 0.000000390 -0.000000513 0.000000421 5 1 -0.000000193 0.000000147 -0.000000129 6 1 -0.000000470 -0.000000222 -0.000000121 7 8 0.000000051 0.000000784 -0.000000334 8 1 -0.000000328 0.000000445 -0.000000339 9 1 0.000000170 0.000000044 0.000000104 10 1 0.000000356 0.000000241 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000784 RMS 0.000000324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000066 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 4.77D-12 DEPred=-2.38D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 2.70D-05 DXMaxT set to 1.41D-01 ITU= -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00289 0.00513 0.04626 0.05187 Eigenvalues --- 0.05427 0.05928 0.10676 0.11810 0.13234 Eigenvalues --- 0.14116 0.16085 0.17240 0.19436 0.22278 Eigenvalues --- 0.24560 0.26098 0.31408 0.34016 0.34307 Eigenvalues --- 0.34639 0.34917 0.37133 0.55153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.84182731D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68633791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88096 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92299 0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 -0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12856 -0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96503 -0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08764 0.00000 0.00000 0.00000 0.00000 -1.08764 D8 1.07589 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12410 0.00000 0.00000 0.00000 0.00000 -3.12410 D10 -1.24245 -0.00000 0.00000 -0.00001 -0.00001 -1.24245 D11 0.91909 -0.00000 0.00000 -0.00001 -0.00001 0.91908 D12 2.95174 0.00000 0.00000 -0.00001 -0.00001 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15774 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01337 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.980763D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395028 -0.007804 4 1 0 -2.757675 -0.333789 1.121018 5 1 0 -1.006192 1.647636 1.064236 6 1 0 -1.050553 1.826455 -0.688356 7 8 0 1.291677 0.628252 0.117057 8 1 0 1.480467 1.154136 -0.667768 9 1 0 -0.116331 -0.487143 -0.954278 10 1 0 -0.083097 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998058 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645177 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281439 2.686354 8 H 1.964594 2.707536 4.396173 4.834824 3.070318 9 H 1.094914 2.162096 2.978455 3.362599 3.069777 10 H 1.091164 2.158247 3.028853 2.715429 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751440 0.000000 8 H 2.618873 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087226 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735248 -0.867250 0.979861 5 1 0 0.083395 1.049704 1.101463 6 1 0 0.067502 1.370908 -0.631193 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573643 0.610859 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930001 -1.275291 0.658140 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389475 2.3514540 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185498380 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000165 0.000000180 0.000000020 2 6 -0.000000168 -0.000000121 -0.000000020 3 16 -0.000000005 -0.000000732 0.000000311 4 1 0.000000399 -0.000000472 0.000000436 5 1 -0.000000209 0.000000047 -0.000000130 6 1 -0.000000507 -0.000000257 -0.000000177 7 8 -0.000000019 0.000000586 -0.000000275 8 1 -0.000000297 0.000000524 -0.000000381 9 1 0.000000174 -0.000000028 0.000000086 10 1 0.000000467 0.000000272 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000732 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 12 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 1.41D-01 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00288 0.00502 0.04632 0.05145 Eigenvalues --- 0.05413 0.05929 0.10682 0.11813 0.13262 Eigenvalues --- 0.14154 0.16017 0.17283 0.19339 0.22148 Eigenvalues --- 0.24860 0.26099 0.31567 0.34014 0.34310 Eigenvalues --- 0.34637 0.34917 0.37125 0.55122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.44253420D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.71628045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 -0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08764 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12410 0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24245 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 -0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15774 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01337 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02560 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.469589D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054020 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007805 4 1 0 -2.757677 -0.333785 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688356 7 8 0 1.291678 0.628252 0.117057 8 1 0 1.480467 1.154137 -0.667767 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083096 -0.675426 0.799352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812032 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281441 2.686353 8 H 1.964594 2.707535 4.396173 4.834826 3.070317 9 H 1.094914 2.162096 2.978455 3.362604 3.069777 10 H 1.091164 2.158247 3.028853 2.715432 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618873 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040428 -0.486067 -0.087226 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735251 -0.867244 0.979866 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573643 0.610859 -0.640067 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389460 2.3514537 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185445793 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000063 0.000000130 0.000000018 2 6 -0.000000139 -0.000000120 -0.000000032 3 16 0.000000018 -0.000000671 0.000000320 4 1 0.000000424 -0.000000504 0.000000428 5 1 -0.000000223 0.000000035 -0.000000150 6 1 -0.000000515 -0.000000288 -0.000000147 7 8 -0.000000031 0.000000598 -0.000000260 8 1 -0.000000268 0.000000530 -0.000000405 9 1 0.000000194 -0.000000014 0.000000120 10 1 0.000000478 0.000000303 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000671 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000015 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 13 Trust test= 0.00D+00 RLast= 9.51D-06 DXMaxT set to 1.41D-01 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00290 0.00492 0.04639 0.05147 Eigenvalues --- 0.05428 0.05948 0.10688 0.11788 0.13256 Eigenvalues --- 0.14176 0.16013 0.17252 0.19336 0.22099 Eigenvalues --- 0.24815 0.26097 0.31487 0.34008 0.34384 Eigenvalues --- 0.34647 0.34918 0.37084 0.55097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.85320442D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67856259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24245 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.072288D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757675 -0.333789 1.121018 5 1 0 -1.006192 1.647636 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154135 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083097 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998057 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645177 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281438 2.686353 8 H 1.964595 2.707537 4.396174 4.834824 3.070318 9 H 1.094914 2.162096 2.978455 3.362598 3.069777 10 H 1.091164 2.158247 3.028852 2.715428 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867250 0.979861 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389457 2.3514539 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185474395 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000126 0.000000173 0.000000001 2 6 -0.000000177 -0.000000117 -0.000000023 3 16 0.000000042 -0.000000720 0.000000309 4 1 0.000000391 -0.000000471 0.000000443 5 1 -0.000000211 0.000000031 -0.000000141 6 1 -0.000000504 -0.000000266 -0.000000169 7 8 -0.000000041 0.000000577 -0.000000256 8 1 -0.000000287 0.000000537 -0.000000398 9 1 0.000000181 -0.000000023 0.000000093 10 1 0.000000482 0.000000279 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000720 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000024 RMS 0.000000009 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 14 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00293 0.00481 0.04642 0.05142 Eigenvalues --- 0.05421 0.05970 0.10722 0.11811 0.13279 Eigenvalues --- 0.14183 0.16047 0.17160 0.19210 0.22102 Eigenvalues --- 0.24631 0.26096 0.31510 0.34011 0.34313 Eigenvalues --- 0.34637 0.34926 0.37103 0.55097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.49547546D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69743744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24245 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 -0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02560 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.277309D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333785 1.121022 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291678 0.628252 0.117058 8 1 0 1.480468 1.154137 -0.667766 9 1 0 -0.116329 -0.487142 -0.954280 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964595 2.707536 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362605 3.069777 10 H 1.091164 2.158247 3.028852 2.715432 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735251 -0.867243 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389450 2.3514538 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185460904 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000084 0.000000137 0.000000010 2 6 -0.000000151 -0.000000152 -0.000000045 3 16 -0.000000003 -0.000000667 0.000000331 4 1 0.000000430 -0.000000505 0.000000410 5 1 -0.000000219 0.000000050 -0.000000126 6 1 -0.000000509 -0.000000276 -0.000000158 7 8 -0.000000020 0.000000606 -0.000000273 8 1 -0.000000270 0.000000528 -0.000000397 9 1 0.000000186 -0.000000015 0.000000124 10 1 0.000000472 0.000000294 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000667 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000015 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 15 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00296 0.00475 0.04646 0.05141 Eigenvalues --- 0.05432 0.05978 0.10713 0.11790 0.13220 Eigenvalues --- 0.14190 0.16042 0.17211 0.19257 0.22049 Eigenvalues --- 0.24621 0.26097 0.31428 0.33995 0.34315 Eigenvalues --- 0.34639 0.34922 0.37051 0.55114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.07298176D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67702052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.220624D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008656 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395029 -0.007803 4 1 0 -2.757673 -0.333791 1.121017 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826456 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998056 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964595 2.707538 4.396175 4.834823 3.070319 9 H 1.094913 2.162096 2.978455 3.362596 3.069777 10 H 1.091164 2.158247 3.028852 2.715426 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618876 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735246 -0.867253 0.979859 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389448 2.3514540 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185478404 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000201 0.000000197 -0.000000025 2 6 -0.000000169 -0.000000116 -0.000000022 3 16 0.000000039 -0.000000710 0.000000299 4 1 0.000000385 -0.000000479 0.000000460 5 1 -0.000000217 0.000000027 -0.000000141 6 1 -0.000000501 -0.000000265 -0.000000170 7 8 -0.000000044 0.000000587 -0.000000261 8 1 -0.000000334 0.000000499 -0.000000367 9 1 0.000000163 -0.000000026 0.000000094 10 1 0.000000479 0.000000285 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000710 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000020 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 16 Trust test= 0.00D+00 RLast= 1.66D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00303 0.00465 0.04649 0.05132 Eigenvalues --- 0.05425 0.05996 0.10717 0.11828 0.13219 Eigenvalues --- 0.14185 0.16126 0.17077 0.19124 0.22053 Eigenvalues --- 0.24580 0.26095 0.31486 0.34004 0.34263 Eigenvalues --- 0.34645 0.34931 0.37173 0.55127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.25884402D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69368042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 -0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.315972D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362604 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979866 5 1 0 0.083395 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389445 2.3514539 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185477246 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000120 0.000000156 0.000000025 2 6 -0.000000172 -0.000000142 -0.000000028 3 16 0.000000008 -0.000000669 0.000000320 4 1 0.000000425 -0.000000497 0.000000421 5 1 -0.000000220 0.000000040 -0.000000144 6 1 -0.000000511 -0.000000281 -0.000000153 7 8 -0.000000012 0.000000606 -0.000000285 8 1 -0.000000278 0.000000524 -0.000000389 9 1 0.000000180 -0.000000025 0.000000113 10 1 0.000000460 0.000000287 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000669 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000012 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 17 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00302 0.00460 0.04653 0.05135 Eigenvalues --- 0.05423 0.05994 0.10708 0.11818 0.13176 Eigenvalues --- 0.14182 0.16065 0.17191 0.19167 0.22014 Eigenvalues --- 0.24678 0.26097 0.31514 0.33997 0.34276 Eigenvalues --- 0.34660 0.34933 0.37101 0.55134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.50356813D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68803027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 -0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24245 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.561176D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757674 -0.333789 1.121018 5 1 0 -1.006192 1.647636 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154135 -0.667767 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083097 -0.675425 0.799352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998057 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645177 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281438 2.686353 8 H 1.964595 2.707537 4.396174 4.834824 3.070318 9 H 1.094914 2.162096 2.978456 3.362599 3.069777 10 H 1.091164 2.158247 3.028852 2.715427 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867250 0.979861 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610858 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389456 2.3514539 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185471169 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000113 0.000000171 -0.000000008 2 6 -0.000000177 -0.000000123 -0.000000027 3 16 0.000000054 -0.000000713 0.000000310 4 1 0.000000390 -0.000000474 0.000000444 5 1 -0.000000214 0.000000035 -0.000000143 6 1 -0.000000502 -0.000000267 -0.000000162 7 8 -0.000000046 0.000000578 -0.000000255 8 1 -0.000000287 0.000000534 -0.000000397 9 1 0.000000183 -0.000000022 0.000000097 10 1 0.000000485 0.000000282 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000713 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000023 RMS 0.000000010 Search for a local minimum. Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 18 Trust test= 0.00D+00 RLast= 9.81D-06 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00304 0.00451 0.04651 0.05133 Eigenvalues --- 0.05424 0.06022 0.10744 0.11828 0.13224 Eigenvalues --- 0.14187 0.16099 0.17100 0.19044 0.22050 Eigenvalues --- 0.24558 0.26096 0.31526 0.33999 0.34231 Eigenvalues --- 0.34668 0.34940 0.37121 0.55148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.30408176D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69428875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24245 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 -0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02560 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.925219D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333785 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116329 -0.487142 -0.954280 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964595 2.707537 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362605 3.069777 10 H 1.091164 2.158247 3.028852 2.715432 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867244 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573645 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389448 2.3514539 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185472548 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000048 0.000000138 0.000000012 2 6 -0.000000140 -0.000000146 -0.000000045 3 16 0.000000012 -0.000000662 0.000000332 4 1 0.000000427 -0.000000507 0.000000411 5 1 -0.000000221 0.000000042 -0.000000137 6 1 -0.000000509 -0.000000286 -0.000000151 7 8 -0.000000019 0.000000604 -0.000000279 8 1 -0.000000264 0.000000533 -0.000000399 9 1 0.000000190 -0.000000012 0.000000129 10 1 0.000000475 0.000000296 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000662 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000017 Search for a local minimum. Step number 19 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 19 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00307 0.00448 0.04653 0.05132 Eigenvalues --- 0.05433 0.06038 0.10748 0.11794 0.13169 Eigenvalues --- 0.14189 0.16078 0.17158 0.19091 0.22019 Eigenvalues --- 0.24475 0.26097 0.31356 0.33994 0.34228 Eigenvalues --- 0.34698 0.34937 0.37067 0.55176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.22780757D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67798913D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92299 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.329148D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008656 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395029 -0.007803 4 1 0 -2.757673 -0.333791 1.121017 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826456 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998055 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645179 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281436 2.686353 8 H 1.964595 2.707538 4.396175 4.834823 3.070319 9 H 1.094913 2.162096 2.978455 3.362596 3.069777 10 H 1.091164 2.158247 3.028852 2.715425 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618876 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735246 -0.867253 0.979859 5 1 0 0.083396 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389450 2.3514542 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185512041 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000259 0.000000206 -0.000000028 2 6 -0.000000185 -0.000000131 -0.000000022 3 16 0.000000016 -0.000000719 0.000000299 4 1 0.000000387 -0.000000473 0.000000457 5 1 -0.000000214 0.000000040 -0.000000125 6 1 -0.000000497 -0.000000248 -0.000000182 7 8 -0.000000043 0.000000589 -0.000000259 8 1 -0.000000349 0.000000488 -0.000000360 9 1 0.000000152 -0.000000032 0.000000085 10 1 0.000000473 0.000000280 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000719 RMS 0.000000317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000026 Search for a local minimum. Step number 20 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 20 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00313 0.00440 0.04656 0.05124 Eigenvalues --- 0.05425 0.06040 0.10727 0.11859 0.13157 Eigenvalues --- 0.14181 0.16187 0.17016 0.19032 0.22023 Eigenvalues --- 0.24523 0.26096 0.31527 0.33996 0.34194 Eigenvalues --- 0.34677 0.34944 0.37195 0.55191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.24858419D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69739406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92299 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 -0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.880108D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362604 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979865 5 1 0 0.083396 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389442 2.3514540 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185481895 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000136 0.000000158 0.000000024 2 6 -0.000000185 -0.000000149 -0.000000026 3 16 0.000000009 -0.000000670 0.000000321 4 1 0.000000423 -0.000000495 0.000000420 5 1 -0.000000218 0.000000043 -0.000000141 6 1 -0.000000509 -0.000000277 -0.000000156 7 8 -0.000000013 0.000000606 -0.000000284 8 1 -0.000000278 0.000000525 -0.000000390 9 1 0.000000178 -0.000000027 0.000000111 10 1 0.000000457 0.000000286 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000670 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000012 Search for a local minimum. Step number 21 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 21 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00269 0.00311 0.00437 0.04657 0.05124 Eigenvalues --- 0.05424 0.06035 0.10720 0.11844 0.13107 Eigenvalues --- 0.14175 0.16101 0.17156 0.19086 0.21987 Eigenvalues --- 0.24693 0.26098 0.31598 0.33995 0.34213 Eigenvalues --- 0.34693 0.34945 0.37122 0.55196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.36728237D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68796778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 -0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01337 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.388926D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757675 -0.333789 1.121018 5 1 0 -1.006192 1.647636 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154135 -0.667767 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083097 -0.675425 0.799352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998057 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645177 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281438 2.686353 8 H 1.964595 2.707537 4.396174 4.834824 3.070318 9 H 1.094914 2.162096 2.978456 3.362599 3.069777 10 H 1.091164 2.158247 3.028852 2.715428 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867250 0.979861 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610858 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389456 2.3514539 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185468409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000119 0.000000170 -0.000000008 2 6 -0.000000181 -0.000000128 -0.000000029 3 16 0.000000053 -0.000000712 0.000000311 4 1 0.000000392 -0.000000475 0.000000443 5 1 -0.000000214 0.000000038 -0.000000141 6 1 -0.000000501 -0.000000265 -0.000000161 7 8 -0.000000046 0.000000579 -0.000000256 8 1 -0.000000288 0.000000533 -0.000000397 9 1 0.000000183 -0.000000022 0.000000097 10 1 0.000000484 0.000000282 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000712 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000021 RMS 0.000000009 Search for a local minimum. Step number 22 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 22 Trust test= 0.00D+00 RLast= 9.06D-06 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00270 0.00313 0.00430 0.04654 0.05123 Eigenvalues --- 0.05427 0.06057 0.10752 0.11852 0.13157 Eigenvalues --- 0.14172 0.16131 0.17075 0.18984 0.22029 Eigenvalues --- 0.24582 0.26097 0.31628 0.33994 0.34184 Eigenvalues --- 0.34702 0.34951 0.37145 0.55207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.79009449D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69518352D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 -0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01337 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02560 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.594774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116329 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964595 2.707537 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362604 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867244 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573645 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389447 2.3514539 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185468616 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000061 0.000000143 0.000000010 2 6 -0.000000148 -0.000000149 -0.000000044 3 16 0.000000016 -0.000000665 0.000000330 4 1 0.000000424 -0.000000505 0.000000413 5 1 -0.000000219 0.000000043 -0.000000135 6 1 -0.000000508 -0.000000282 -0.000000154 7 8 -0.000000022 0.000000603 -0.000000277 8 1 -0.000000266 0.000000532 -0.000000399 9 1 0.000000187 -0.000000013 0.000000127 10 1 0.000000474 0.000000294 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000665 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000015 Search for a local minimum. Step number 23 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 23 Trust test= 0.00D+00 RLast= 9.95D-06 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00268 0.00314 0.00428 0.04655 0.05122 Eigenvalues --- 0.05437 0.06069 0.10757 0.11822 0.13103 Eigenvalues --- 0.14176 0.16102 0.17138 0.19036 0.22004 Eigenvalues --- 0.24512 0.26098 0.31475 0.33995 0.34186 Eigenvalues --- 0.34722 0.34948 0.37098 0.55231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.68132065D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67815617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92299 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 -0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.507879D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008656 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395029 -0.007803 4 1 0 -2.757673 -0.333791 1.121017 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998056 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964595 2.707538 4.396175 4.834823 3.070319 9 H 1.094913 2.162096 2.978455 3.362596 3.069777 10 H 1.091164 2.158247 3.028852 2.715426 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618876 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735246 -0.867253 0.979859 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389451 2.3514541 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185502310 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000246 0.000000203 -0.000000026 2 6 -0.000000181 -0.000000132 -0.000000023 3 16 0.000000017 -0.000000715 0.000000300 4 1 0.000000389 -0.000000476 0.000000455 5 1 -0.000000215 0.000000041 -0.000000129 6 1 -0.000000499 -0.000000251 -0.000000177 7 8 -0.000000039 0.000000591 -0.000000264 8 1 -0.000000346 0.000000489 -0.000000359 9 1 0.000000155 -0.000000030 0.000000088 10 1 0.000000471 0.000000281 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000715 RMS 0.000000317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000023 Search for a local minimum. Step number 24 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 24 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.00319 0.00422 0.04658 0.05114 Eigenvalues --- 0.05430 0.06069 0.10736 0.11878 0.13097 Eigenvalues --- 0.14164 0.16211 0.17000 0.19003 0.22011 Eigenvalues --- 0.24545 0.26098 0.31625 0.33994 0.34163 Eigenvalues --- 0.34713 0.34954 0.37218 0.55243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.01337570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69900879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92299 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 -0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.031843D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007804 4 1 0 -2.757676 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281439 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362603 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979865 5 1 0 0.083396 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389443 2.3514540 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185478660 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000162 0.000000164 0.000000008 2 6 -0.000000173 -0.000000164 -0.000000036 3 16 -0.000000003 -0.000000660 0.000000322 4 1 0.000000425 -0.000000506 0.000000420 5 1 -0.000000217 0.000000051 -0.000000126 6 1 -0.000000509 -0.000000270 -0.000000161 7 8 -0.000000010 0.000000615 -0.000000288 8 1 -0.000000296 0.000000507 -0.000000377 9 1 0.000000169 -0.000000024 0.000000117 10 1 0.000000452 0.000000288 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000660 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000012 Search for a local minimum. Step number 25 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 25 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00268 0.00318 0.00422 0.04661 0.05114 Eigenvalues --- 0.05431 0.06057 0.10711 0.11865 0.13004 Eigenvalues --- 0.14156 0.16140 0.17115 0.19094 0.21961 Eigenvalues --- 0.24748 0.26100 0.31667 0.33996 0.34184 Eigenvalues --- 0.34723 0.34952 0.37192 0.55239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.84941911D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68327665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 -0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 -0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.785052D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008656 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395029 -0.007803 4 1 0 -2.757673 -0.333791 1.121017 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998056 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964594 2.707537 4.396174 4.834823 3.070319 9 H 1.094914 2.162096 2.978455 3.362596 3.069777 10 H 1.091164 2.158247 3.028852 2.715426 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307735 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735246 -0.867253 0.979859 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389451 2.3514540 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185482019 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000229 0.000000198 -0.000000012 2 6 -0.000000212 -0.000000130 -0.000000016 3 16 0.000000036 -0.000000720 0.000000300 4 1 0.000000387 -0.000000467 0.000000454 5 1 -0.000000210 0.000000040 -0.000000135 6 1 -0.000000499 -0.000000251 -0.000000173 7 8 -0.000000045 0.000000578 -0.000000259 8 1 -0.000000323 0.000000511 -0.000000377 9 1 0.000000164 -0.000000034 0.000000081 10 1 0.000000473 0.000000275 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000720 RMS 0.000000317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000019 Search for a local minimum. Step number 26 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 26 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00323 0.00415 0.04659 0.05111 Eigenvalues --- 0.05420 0.06053 0.10706 0.11899 0.13029 Eigenvalues --- 0.14136 0.16169 0.17015 0.18989 0.22001 Eigenvalues --- 0.24786 0.26102 0.31885 0.33992 0.34156 Eigenvalues --- 0.34722 0.34959 0.37281 0.55225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.79647204D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70547657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 -0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.274594D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127038 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333785 1.121022 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291678 0.628252 0.117058 8 1 0 1.480467 1.154137 -0.667766 9 1 0 -0.116329 -0.487142 -0.954280 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362605 3.069777 10 H 1.091164 2.158247 3.028852 2.715432 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040428 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867244 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389441 2.3514538 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185450671 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000056 0.000000137 0.000000023 2 6 -0.000000162 -0.000000140 -0.000000036 3 16 0.000000024 -0.000000660 0.000000331 4 1 0.000000426 -0.000000501 0.000000412 5 1 -0.000000222 0.000000034 -0.000000146 6 1 -0.000000510 -0.000000290 -0.000000146 7 8 -0.000000027 0.000000598 -0.000000277 8 1 -0.000000252 0.000000543 -0.000000406 9 1 0.000000193 -0.000000016 0.000000125 10 1 0.000000474 0.000000295 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000660 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000019 Search for a local minimum. Step number 27 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 27 Trust test= 0.00D+00 RLast= 1.60D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00323 0.00415 0.04659 0.05113 Eigenvalues --- 0.05432 0.06061 0.10725 0.11858 0.13009 Eigenvalues --- 0.14147 0.16086 0.17136 0.19031 0.21982 Eigenvalues --- 0.24793 0.26102 0.31747 0.33995 0.34184 Eigenvalues --- 0.34739 0.34959 0.37193 0.55218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.95629927D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68260421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.984673D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757674 -0.333790 1.121018 5 1 0 -1.006192 1.647636 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154135 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998057 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964595 2.707537 4.396174 4.834824 3.070318 9 H 1.094914 2.162096 2.978455 3.362598 3.069777 10 H 1.091164 2.158247 3.028852 2.715427 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764022 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867251 0.979861 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389457 2.3514539 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185471968 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000124 0.000000172 -0.000000006 2 6 -0.000000177 -0.000000117 -0.000000024 3 16 0.000000050 -0.000000721 0.000000308 4 1 0.000000389 -0.000000469 0.000000446 5 1 -0.000000214 0.000000033 -0.000000145 6 1 -0.000000500 -0.000000266 -0.000000163 7 8 -0.000000049 0.000000576 -0.000000255 8 1 -0.000000293 0.000000533 -0.000000395 9 1 0.000000182 -0.000000022 0.000000093 10 1 0.000000488 0.000000281 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000721 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000011 Search for a local minimum. Step number 28 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 28 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00325 0.00409 0.04656 0.05113 Eigenvalues --- 0.05434 0.06079 0.10756 0.11881 0.13085 Eigenvalues --- 0.14146 0.16152 0.17033 0.18940 0.22034 Eigenvalues --- 0.24601 0.26101 0.31746 0.33991 0.34156 Eigenvalues --- 0.34740 0.34966 0.37229 0.55227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.80012806D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69878285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 -0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 -0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.774638D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127038 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333785 1.121022 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154137 -0.667766 9 1 0 -0.116329 -0.487142 -0.954280 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964595 2.707536 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362605 3.069777 10 H 1.091164 2.158247 3.028852 2.715432 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867244 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573645 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389445 2.3514539 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185468275 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000064 0.000000143 0.000000009 2 6 -0.000000144 -0.000000148 -0.000000045 3 16 0.000000010 -0.000000661 0.000000332 4 1 0.000000426 -0.000000507 0.000000412 5 1 -0.000000221 0.000000041 -0.000000133 6 1 -0.000000509 -0.000000284 -0.000000154 7 8 -0.000000019 0.000000606 -0.000000277 8 1 -0.000000266 0.000000530 -0.000000398 9 1 0.000000186 -0.000000014 0.000000127 10 1 0.000000473 0.000000295 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000661 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000016 Search for a local minimum. Step number 29 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 29 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00326 0.00409 0.04658 0.05112 Eigenvalues --- 0.05448 0.06088 0.10756 0.11850 0.13034 Eigenvalues --- 0.14162 0.16110 0.17122 0.19026 0.22002 Eigenvalues --- 0.24579 0.26101 0.31575 0.33998 0.34160 Eigenvalues --- 0.34756 0.34964 0.37171 0.55248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.51780363D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.67849336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92299 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.968389D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008656 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395029 -0.007803 4 1 0 -2.757674 -0.333791 1.121017 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998056 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964595 2.707538 4.396175 4.834824 3.070319 9 H 1.094913 2.162096 2.978455 3.362597 3.069777 10 H 1.091164 2.158247 3.028852 2.715426 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618876 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735246 -0.867252 0.979860 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389453 2.3514541 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185499411 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000221 0.000000194 -0.000000022 2 6 -0.000000177 -0.000000128 -0.000000023 3 16 0.000000020 -0.000000715 0.000000301 4 1 0.000000391 -0.000000475 0.000000453 5 1 -0.000000215 0.000000040 -0.000000131 6 1 -0.000000499 -0.000000255 -0.000000174 7 8 -0.000000039 0.000000590 -0.000000264 8 1 -0.000000337 0.000000496 -0.000000365 9 1 0.000000161 -0.000000028 0.000000091 10 1 0.000000474 0.000000281 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000715 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000020 Search for a local minimum. Step number 30 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 30 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00330 0.00404 0.04659 0.05108 Eigenvalues --- 0.05441 0.06090 0.10746 0.11896 0.13046 Eigenvalues --- 0.14149 0.16216 0.16994 0.18997 0.22023 Eigenvalues --- 0.24570 0.26101 0.31694 0.33995 0.34144 Eigenvalues --- 0.34753 0.34970 0.37276 0.55261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.84626320D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69818188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92299 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 -0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.585934D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007804 4 1 0 -2.757676 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281439 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362603 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735249 -0.867246 0.979865 5 1 0 0.083396 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389445 2.3514539 2.2605248 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185476226 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000157 0.000000166 0.000000007 2 6 -0.000000170 -0.000000161 -0.000000036 3 16 0.000000002 -0.000000663 0.000000323 4 1 0.000000422 -0.000000505 0.000000421 5 1 -0.000000217 0.000000048 -0.000000128 6 1 -0.000000508 -0.000000269 -0.000000162 7 8 -0.000000012 0.000000613 -0.000000285 8 1 -0.000000296 0.000000508 -0.000000379 9 1 0.000000169 -0.000000024 0.000000116 10 1 0.000000454 0.000000288 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000663 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000010 Search for a local minimum. Step number 31 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 31 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00329 0.00405 0.04663 0.05107 Eigenvalues --- 0.05443 0.06081 0.10723 0.11885 0.12962 Eigenvalues --- 0.14150 0.16159 0.17096 0.19090 0.21976 Eigenvalues --- 0.24753 0.26104 0.31713 0.34000 0.34162 Eigenvalues --- 0.34761 0.34970 0.37255 0.55260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.90221859D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68388993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 -0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 -0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 -0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.267224D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008656 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395029 -0.007803 4 1 0 -2.757674 -0.333791 1.121017 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998056 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964594 2.707537 4.396174 4.834823 3.070318 9 H 1.094914 2.162096 2.978455 3.362597 3.069777 10 H 1.091164 2.158247 3.028852 2.715426 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867252 0.979860 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389453 2.3514540 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185481396 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000220 0.000000195 -0.000000011 2 6 -0.000000206 -0.000000133 -0.000000017 3 16 0.000000032 -0.000000717 0.000000301 4 1 0.000000391 -0.000000469 0.000000451 5 1 -0.000000211 0.000000042 -0.000000135 6 1 -0.000000500 -0.000000253 -0.000000171 7 8 -0.000000040 0.000000581 -0.000000263 8 1 -0.000000322 0.000000511 -0.000000376 9 1 0.000000165 -0.000000032 0.000000084 10 1 0.000000471 0.000000276 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000717 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000017 Search for a local minimum. Step number 32 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 32 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00332 0.00400 0.04661 0.05105 Eigenvalues --- 0.05433 0.06075 0.10715 0.11916 0.12988 Eigenvalues --- 0.14132 0.16191 0.17013 0.19015 0.22012 Eigenvalues --- 0.24792 0.26106 0.31905 0.33995 0.34145 Eigenvalues --- 0.34762 0.34977 0.37333 0.55250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.94350263D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70571556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.261148D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291678 0.628252 0.117058 8 1 0 1.480467 1.154137 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362604 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040428 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867244 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389444 2.3514538 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185450822 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000058 0.000000141 0.000000020 2 6 -0.000000163 -0.000000140 -0.000000036 3 16 0.000000030 -0.000000665 0.000000330 4 1 0.000000421 -0.000000500 0.000000415 5 1 -0.000000220 0.000000035 -0.000000145 6 1 -0.000000509 -0.000000286 -0.000000148 7 8 -0.000000029 0.000000596 -0.000000275 8 1 -0.000000254 0.000000543 -0.000000407 9 1 0.000000191 -0.000000017 0.000000122 10 1 0.000000475 0.000000293 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000665 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000017 Search for a local minimum. Step number 33 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 33 Trust test= 0.00D+00 RLast= 1.38D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00331 0.00400 0.04660 0.05109 Eigenvalues --- 0.05445 0.06084 0.10737 0.11877 0.12977 Eigenvalues --- 0.14146 0.16107 0.17127 0.19042 0.21999 Eigenvalues --- 0.24798 0.26106 0.31774 0.34001 0.34167 Eigenvalues --- 0.34776 0.34978 0.37255 0.55246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.34797245D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68345976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.175269D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757674 -0.333790 1.121018 5 1 0 -1.006192 1.647636 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154135 -0.667767 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083097 -0.675425 0.799352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998057 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645177 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281438 2.686353 8 H 1.964595 2.707537 4.396174 4.834824 3.070318 9 H 1.094914 2.162096 2.978456 3.362598 3.069777 10 H 1.091164 2.158247 3.028852 2.715427 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867250 0.979861 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389458 2.3514539 2.2605246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185471349 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000122 0.000000171 -0.000000006 2 6 -0.000000174 -0.000000123 -0.000000025 3 16 0.000000045 -0.000000716 0.000000309 4 1 0.000000393 -0.000000472 0.000000444 5 1 -0.000000214 0.000000035 -0.000000144 6 1 -0.000000501 -0.000000266 -0.000000161 7 8 -0.000000043 0.000000580 -0.000000259 8 1 -0.000000293 0.000000531 -0.000000393 9 1 0.000000181 -0.000000021 0.000000096 10 1 0.000000484 0.000000282 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000716 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000024 RMS 0.000000009 Search for a local minimum. Step number 34 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 34 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00332 0.00395 0.04658 0.05109 Eigenvalues --- 0.05447 0.06097 0.10762 0.11899 0.13045 Eigenvalues --- 0.14145 0.16170 0.17039 0.18978 0.22043 Eigenvalues --- 0.24623 0.26105 0.31763 0.33997 0.34147 Eigenvalues --- 0.34778 0.34983 0.37285 0.55256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.18883899D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69920730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 -0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 -0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 -0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.832773D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395026 -0.007804 4 1 0 -2.757677 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116329 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998061 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964595 2.707536 4.396174 4.834826 3.070317 9 H 1.094914 2.162096 2.978456 3.362604 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979866 5 1 0 0.083395 1.049705 1.101461 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097582 8 1 0 2.573645 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389449 2.3514539 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185467574 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000072 0.000000148 0.000000008 2 6 -0.000000147 -0.000000147 -0.000000043 3 16 0.000000017 -0.000000667 0.000000329 4 1 0.000000421 -0.000000504 0.000000416 5 1 -0.000000220 0.000000041 -0.000000134 6 1 -0.000000508 -0.000000280 -0.000000155 7 8 -0.000000022 0.000000604 -0.000000275 8 1 -0.000000269 0.000000529 -0.000000397 9 1 0.000000184 -0.000000015 0.000000123 10 1 0.000000473 0.000000293 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000667 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000013 Search for a local minimum. Step number 35 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 35 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00332 0.00396 0.04660 0.05110 Eigenvalues --- 0.05460 0.06106 0.10766 0.11872 0.13008 Eigenvalues --- 0.14162 0.16133 0.17116 0.19045 0.22018 Eigenvalues --- 0.24603 0.26105 0.31613 0.34004 0.34150 Eigenvalues --- 0.34792 0.34982 0.37239 0.55277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.07689525D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68044273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92299 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00001 -0.00001 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00001 -0.00001 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.582901D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757674 -0.333790 1.121018 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154134 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998056 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964595 2.707537 4.396175 4.834824 3.070319 9 H 1.094913 2.162096 2.978455 3.362598 3.069777 10 H 1.091164 2.158247 3.028852 2.715427 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584820 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867251 0.979860 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389454 2.3514541 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185495151 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000209 0.000000192 -0.000000019 2 6 -0.000000177 -0.000000134 -0.000000024 3 16 0.000000019 -0.000000711 0.000000303 4 1 0.000000395 -0.000000478 0.000000449 5 1 -0.000000214 0.000000043 -0.000000132 6 1 -0.000000500 -0.000000256 -0.000000171 7 8 -0.000000032 0.000000592 -0.000000267 8 1 -0.000000332 0.000000499 -0.000000366 9 1 0.000000162 -0.000000028 0.000000093 10 1 0.000000470 0.000000281 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000711 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000017 Search for a local minimum. Step number 36 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 36 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00335 0.00393 0.04660 0.05106 Eigenvalues --- 0.05454 0.06106 0.10753 0.11914 0.13015 Eigenvalues --- 0.14151 0.16229 0.17007 0.19037 0.22034 Eigenvalues --- 0.24604 0.26105 0.31718 0.34002 0.34138 Eigenvalues --- 0.34791 0.34987 0.37322 0.55290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.30190490D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69882959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92299 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 -0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.665136D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007804 4 1 0 -2.757676 -0.333787 1.121020 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645176 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281439 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362602 3.069777 10 H 1.091164 2.158247 3.028852 2.715430 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735249 -0.867246 0.979864 5 1 0 0.083396 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389448 2.3514539 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185473723 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000153 0.000000168 0.000000005 2 6 -0.000000171 -0.000000158 -0.000000035 3 16 0.000000009 -0.000000669 0.000000321 4 1 0.000000418 -0.000000502 0.000000424 5 1 -0.000000217 0.000000048 -0.000000129 6 1 -0.000000508 -0.000000268 -0.000000162 7 8 -0.000000016 0.000000609 -0.000000281 8 1 -0.000000295 0.000000511 -0.000000381 9 1 0.000000170 -0.000000024 0.000000113 10 1 0.000000457 0.000000287 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000669 RMS 0.000000315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000020 RMS 0.000000008 Search for a local minimum. Step number 37 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 37 Trust test= 0.00D+00 RLast= 9.48D-06 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00333 0.00394 0.04664 0.05106 Eigenvalues --- 0.05455 0.06099 0.10736 0.11903 0.12948 Eigenvalues --- 0.14153 0.16182 0.17091 0.19107 0.21998 Eigenvalues --- 0.24761 0.26108 0.31735 0.34007 0.34153 Eigenvalues --- 0.34798 0.34988 0.37309 0.55291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.36575889D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68569950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 0.00000 0.00000 0.00000 0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 -0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 -0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 -0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00000 -0.00000 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00000 -0.00000 -1.01338 D15 -3.02560 -0.00000 0.00000 -0.00001 -0.00001 -3.02561 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.380194D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007805 0.054021 -0.008657 2 6 0 -1.107245 1.101411 0.127039 3 16 0 -2.799083 0.395028 -0.007803 4 1 0 -2.757674 -0.333790 1.121018 5 1 0 -1.006192 1.647637 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480468 1.154135 -0.667768 9 1 0 -0.116331 -0.487142 -0.954278 10 1 0 -0.083098 -0.675425 0.799353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998057 2.402438 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645178 0.000000 6 H 2.165835 1.092599 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281437 2.686353 8 H 1.964594 2.707537 4.396174 4.834824 3.070318 9 H 1.094914 2.162096 2.978455 3.362598 3.069777 10 H 1.091164 2.158247 3.028852 2.715427 2.513738 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618875 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122075 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735247 -0.867251 0.979860 5 1 0 0.083395 1.049704 1.101462 6 1 0 0.067502 1.370908 -0.631194 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573645 0.610857 -0.640068 9 1 0 0.925563 -0.944967 -1.074674 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389454 2.3514540 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185478146 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000202 0.000000190 -0.000000009 2 6 -0.000000198 -0.000000138 -0.000000020 3 16 0.000000030 -0.000000712 0.000000303 4 1 0.000000394 -0.000000473 0.000000447 5 1 -0.000000211 0.000000044 -0.000000135 6 1 -0.000000501 -0.000000255 -0.000000168 7 8 -0.000000035 0.000000584 -0.000000266 8 1 -0.000000317 0.000000512 -0.000000377 9 1 0.000000167 -0.000000030 0.000000089 10 1 0.000000469 0.000000278 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000712 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000013 Search for a local minimum. Step number 38 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 38 Trust test= 0.00D+00 RLast= 9.00D-06 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00270 0.00335 0.00390 0.04662 0.05105 Eigenvalues --- 0.05447 0.06094 0.10729 0.11928 0.12969 Eigenvalues --- 0.14139 0.16212 0.17024 0.19057 0.22025 Eigenvalues --- 0.24795 0.26109 0.31885 0.34003 0.34142 Eigenvalues --- 0.34800 0.34994 0.37369 0.55284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.21827691D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70403961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R2 2.69523 -0.00000 0.00000 -0.00000 -0.00000 2.69523 R3 2.06909 0.00000 0.00000 0.00000 0.00000 2.06909 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 3.47395 0.00000 0.00000 0.00000 0.00000 3.47395 R6 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 R7 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R8 2.54035 0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 -0.00000 0.00000 -0.00000 -0.00000 1.82057 A1 1.95262 -0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 -0.00000 0.00000 -0.00000 -0.00000 1.92298 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A5 1.84081 -0.00000 0.00000 0.00000 0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 -0.00000 -0.00000 1.97488 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 -0.00000 -0.00000 1.91890 A11 1.82141 0.00000 0.00000 0.00000 0.00000 1.82141 A12 1.88018 0.00000 0.00000 -0.00000 -0.00000 1.88018 A13 1.68946 0.00000 0.00000 0.00000 0.00000 1.68946 A14 1.90341 -0.00000 0.00000 -0.00000 -0.00000 1.90341 D1 -3.12855 0.00000 0.00000 0.00000 0.00000 -3.12855 D2 -0.96502 0.00000 0.00000 0.00000 0.00000 -0.96502 D3 1.11817 0.00000 0.00000 0.00000 0.00000 1.11817 D4 0.98085 0.00000 0.00000 0.00000 0.00000 0.98085 D5 -3.13880 0.00000 0.00000 0.00000 0.00000 -3.13880 D6 -1.05561 -0.00000 0.00000 0.00000 0.00000 -1.05561 D7 -1.08763 0.00000 0.00000 0.00000 0.00000 -1.08763 D8 1.07590 0.00000 0.00000 0.00000 0.00000 1.07590 D9 -3.12409 0.00000 0.00000 0.00000 0.00000 -3.12409 D10 -1.24246 0.00000 0.00000 0.00000 0.00000 -1.24245 D11 0.91908 0.00000 0.00000 0.00000 0.00000 0.91908 D12 2.95173 0.00000 0.00000 0.00000 0.00000 2.95173 D13 1.15773 0.00000 0.00000 0.00001 0.00001 1.15774 D14 -1.01338 0.00000 0.00000 0.00001 0.00001 -1.01337 D15 -3.02561 0.00000 0.00000 0.00001 0.00001 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.970261D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007804 4 1 0 -2.757676 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480467 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362603 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979865 5 1 0 0.083395 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389448 2.3514538 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185452131 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000071 0.000000148 0.000000016 2 6 -0.000000165 -0.000000142 -0.000000036 3 16 0.000000033 -0.000000671 0.000000328 4 1 0.000000417 -0.000000497 0.000000419 5 1 -0.000000219 0.000000037 -0.000000143 6 1 -0.000000508 -0.000000281 -0.000000151 7 8 -0.000000029 0.000000595 -0.000000273 8 1 -0.000000261 0.000000539 -0.000000404 9 1 0.000000188 -0.000000018 0.000000118 10 1 0.000000474 0.000000291 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000671 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000014 Search for a local minimum. Step number 39 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 39 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00333 0.00390 0.04662 0.05109 Eigenvalues --- 0.05457 0.06101 0.10748 0.11896 0.12963 Eigenvalues --- 0.14151 0.16141 0.17118 0.19072 0.22017 Eigenvalues --- 0.24799 0.26110 0.31777 0.34007 0.34159 Eigenvalues --- 0.34811 0.34995 0.37312 0.55282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.97073451D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68574498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 0.00000 0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 -0.00000 -0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A10 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24246 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00000 -0.00000 1.15773 D14 -1.01337 -0.00000 0.00000 -0.00000 -0.00000 -1.01337 D15 -3.02560 -0.00000 0.00000 -0.00000 -0.00000 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.311045D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4263 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8383 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0895 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3443 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.8769 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1789 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0966 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.4338 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.4708 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1523 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.7403 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.6134 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.945 -DE/DX = 0.0 ! ! A11 A(3,2,6) 104.3592 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7261 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.7988 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.0571 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.2529 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -55.2917 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 64.0666 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 56.1988 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -179.84 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -60.4818 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -62.3168 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 61.6444 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -178.9974 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -71.1874 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 52.6592 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 169.1216 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 66.3336 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -58.0618 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -173.3541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007804 4 1 0 -2.757676 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480467 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362603 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979865 5 1 0 0.083395 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389448 2.3514538 2.2605247 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85167 -19.13719 -10.23021 -10.21085 -7.93796 Alpha occ. eigenvalues -- -5.90185 -5.89840 -5.89174 -1.03659 -0.80581 Alpha occ. eigenvalues -- -0.70355 -0.62651 -0.52803 -0.48017 -0.45085 Alpha occ. eigenvalues -- -0.42176 -0.38653 -0.36324 -0.33720 -0.29640 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01469 -0.00000 0.01814 0.02536 0.03653 Alpha virt. eigenvalues -- 0.05040 0.06784 0.07011 0.07493 0.07926 Alpha virt. eigenvalues -- 0.09607 0.10613 0.12336 0.13002 0.15478 Alpha virt. eigenvalues -- 0.15885 0.18547 0.18672 0.20724 0.22258 Alpha virt. eigenvalues -- 0.23134 0.25784 0.26051 0.28223 0.28644 Alpha virt. eigenvalues -- 0.31127 0.33501 0.33727 0.35058 0.38622 Alpha virt. eigenvalues -- 0.39343 0.41342 0.42965 0.45555 0.47014 Alpha virt. eigenvalues -- 0.50528 0.52614 0.56877 0.57990 0.60196 Alpha virt. eigenvalues -- 0.62328 0.65279 0.67140 0.69052 0.72169 Alpha virt. eigenvalues -- 0.77072 0.80823 0.82455 0.84785 0.90427 Alpha virt. eigenvalues -- 0.90948 0.96108 0.99065 1.05806 1.08185 Alpha virt. eigenvalues -- 1.09530 1.18133 1.20532 1.26289 1.26579 Alpha virt. eigenvalues -- 1.33038 1.37588 1.44057 1.47011 1.49332 Alpha virt. eigenvalues -- 1.53897 1.59473 1.66122 1.69805 1.71311 Alpha virt. eigenvalues -- 1.73233 1.78049 1.80814 1.89305 1.92558 Alpha virt. eigenvalues -- 1.99953 2.02829 2.04538 2.10820 2.14324 Alpha virt. eigenvalues -- 2.15298 2.19388 2.23455 2.24599 2.27656 Alpha virt. eigenvalues -- 2.29212 2.31754 2.36153 2.37651 2.40086 Alpha virt. eigenvalues -- 2.47325 2.52415 2.60177 2.67415 2.72475 Alpha virt. eigenvalues -- 2.75285 2.77770 2.78539 2.92795 3.12574 Alpha virt. eigenvalues -- 3.21820 3.24936 3.30578 3.33015 3.41956 Alpha virt. eigenvalues -- 3.44413 3.46916 3.48692 3.52699 3.56964 Alpha virt. eigenvalues -- 3.71797 3.90288 4.18578 4.21585 4.40210 Alpha virt. eigenvalues -- 5.04683 5.36593 5.74518 6.87194 6.95514 Alpha virt. eigenvalues -- 7.00810 7.14271 7.30699 7.90667 17.32604 Alpha virt. eigenvalues -- 17.37444 17.55987 23.85935 23.92040 49.92730 Alpha virt. eigenvalues -- 189.06389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105207 0.056601 0.045130 0.000631 -0.010146 -0.023258 2 C 0.056601 5.305182 0.074878 -0.016078 0.377499 0.399650 3 S 0.045130 0.074878 15.849312 0.279890 -0.047494 -0.041600 4 H 0.000631 -0.016078 0.279890 0.650793 -0.006683 0.005467 5 H -0.010146 0.377499 -0.047494 -0.006683 0.575302 -0.034423 6 H -0.023258 0.399650 -0.041600 0.005467 -0.034423 0.575920 7 O 0.179574 -0.045546 0.016989 0.000019 0.002802 -0.002426 8 H -0.002426 -0.006226 0.000643 -0.000014 -0.001543 0.004054 9 H 0.372710 -0.008494 0.002539 -0.001254 0.006805 -0.009889 10 H 0.443037 -0.048225 -0.010742 0.003095 -0.009225 0.007355 7 8 9 10 1 C 0.179574 -0.002426 0.372710 0.443037 2 C -0.045546 -0.006226 -0.008494 -0.048225 3 S 0.016989 0.000643 0.002539 -0.010742 4 H 0.000019 -0.000014 -0.001254 0.003095 5 H 0.002802 -0.001543 0.006805 -0.009225 6 H -0.002426 0.004054 -0.009889 0.007355 7 O 8.109178 0.252046 -0.036710 -0.057844 8 H 0.252046 0.498552 -0.012224 0.011051 9 H -0.036710 -0.012224 0.605410 -0.042152 10 H -0.057844 0.011051 -0.042152 0.589458 Mulliken charges: 1 1 C -0.167060 2 C -0.089241 3 S -0.169545 4 H 0.084135 5 H 0.147108 6 H 0.119149 7 O -0.418082 8 H 0.256086 9 H 0.123259 10 H 0.114191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070390 2 C 0.177016 3 S -0.085410 7 O -0.161996 Electronic spatial extent (au): = 525.3033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3245 Y= 0.4303 Z= -0.5445 Tot= 0.7661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4022 YY= -32.0954 ZZ= -31.5408 XY= 3.2398 XZ= -4.9928 YZ= -2.8017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0560 YY= 2.2507 ZZ= 2.8053 XY= 3.2398 XZ= -4.9928 YZ= -2.8017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2864 YYY= 1.0501 ZZZ= 0.5869 XYY= 5.0627 XXY= 2.2516 XXZ= -8.2276 XZZ= 4.6375 YZZ= 0.6087 YYZ= 0.3731 XYZ= 0.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.2293 YYYY= -87.8347 ZZZZ= -57.8290 XXXY= 34.9827 XXXZ= -30.0085 YYYX= 3.2683 YYYZ= -4.9305 ZZZX= -5.4098 ZZZY= -3.1818 XXYY= -103.2541 XXZZ= -97.4033 YYZZ= -22.0245 XXYZ= -12.8503 YYXZ= -3.1781 ZZXY= 1.7479 N-N= 1.621185452131D+02 E-N=-1.634134745699D+03 KE= 5.521067211251D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-Ma r-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTigh t) int=ultrafine FREQ=(anharmonic,vibrot)\\2-mercaptoethanol C1\\0,1\C ,-0.007803942,0.0540206668,-0.0086572605\C,-1.107245243,1.1014098085,0 .1270385752\S,-2.7990823337,0.3950266304,-0.0078039759\H,-2.7576764158 ,-0.3337861288,1.121020781\H,-1.0061921528,1.6476353057,1.0642351799\H ,-1.0505532987,1.8264548219,-0.6883567141\O,1.2916774846,0.6282516607, 0.1170581001\H,1.4804673594,1.1541363778,-0.6677663029\H,-0.1163296798 ,-0.4871418721,-0.9542792399\H,-0.0830969481,-0.6754261009,0.799351327 \\Version=ES64L-G16RevC.01\State=1-A\HF=-553.3133764\RMSD=4.747e-09\RM SF=3.156e-07\Dipole=0.1195336,0.1556167,-0.2287959\Quadrupole=-3.99277 5,1.4761875,2.5165876,1.893048,-3.7423061,-2.1781786\PG=C01 [X(C2H6O1S 1)]\\@ The archive entry for this job was punched. THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 31 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 26.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:18:11 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/44378/Gau-2095673.chk" -------------------- 2-mercaptoethanol C1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.007803942,0.0540206668,-0.0086572605 C,0,-1.107245243,1.1014098085,0.1270385752 S,0,-2.7990823337,0.3950266304,-0.0078039759 H,0,-2.7576764158,-0.3337861288,1.121020781 H,0,-1.0061921528,1.6476353057,1.0642351799 H,0,-1.0505532987,1.8264548219,-0.6883567141 O,0,1.2916774846,0.6282516607,0.1170581001 H,0,1.4804673594,1.1541363778,-0.6677663029 H,0,-0.1163296798,-0.4871418721,-0.9542792399 H,0,-0.0830969481,-0.6754261009,0.799351327 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4263 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8383 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3443 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.8769 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.1789 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.0966 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.4338 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.4708 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.595 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.1523 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.7403 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.6134 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.945 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 104.3592 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.7261 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 96.7988 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.0571 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.2529 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -55.2917 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 64.0666 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 56.1988 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -179.84 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -60.4818 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -62.3168 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 61.6444 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -178.9974 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -71.1874 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 52.6592 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 169.1216 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 66.3336 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -58.0618 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -173.3541 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.007804 0.054021 -0.008657 2 6 0 -1.107245 1.101410 0.127039 3 16 0 -2.799082 0.395027 -0.007804 4 1 0 -2.757676 -0.333786 1.121021 5 1 0 -1.006192 1.647635 1.064235 6 1 0 -1.050553 1.826455 -0.688357 7 8 0 1.291677 0.628252 0.117058 8 1 0 1.480467 1.154136 -0.667766 9 1 0 -0.116330 -0.487142 -0.954279 10 1 0 -0.083097 -0.675426 0.799351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362603 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040427 -0.486067 -0.087227 2 6 0 -0.024281 0.584819 0.122074 3 16 0 -1.737376 -0.048657 -0.086454 4 1 0 -1.735250 -0.867245 0.979865 5 1 0 0.083395 1.049705 1.101462 6 1 0 0.067502 1.370908 -0.631195 7 8 0 2.357035 0.030254 0.097581 8 1 0 2.573644 0.610858 -0.640067 9 1 0 0.925564 -0.944967 -1.074675 10 1 0 0.930000 -1.275292 0.658139 --------------------------------------------------------------------- Rotational constants (GHZ): 26.7389448 2.3514538 2.2605247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185452131 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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. SCF Done: E(RB3LYP) = -553.313376402 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31390189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404964. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85167 -19.13719 -10.23021 -10.21085 -7.93796 Alpha occ. eigenvalues -- -5.90185 -5.89840 -5.89174 -1.03659 -0.80581 Alpha occ. eigenvalues -- -0.70355 -0.62651 -0.52803 -0.48017 -0.45085 Alpha occ. eigenvalues -- -0.42176 -0.38653 -0.36324 -0.33720 -0.29640 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01469 -0.00000 0.01814 0.02536 0.03653 Alpha virt. eigenvalues -- 0.05040 0.06784 0.07011 0.07493 0.07926 Alpha virt. eigenvalues -- 0.09607 0.10613 0.12336 0.13002 0.15478 Alpha virt. eigenvalues -- 0.15885 0.18547 0.18672 0.20724 0.22258 Alpha virt. eigenvalues -- 0.23134 0.25784 0.26051 0.28223 0.28644 Alpha virt. eigenvalues -- 0.31127 0.33501 0.33727 0.35058 0.38622 Alpha virt. eigenvalues -- 0.39343 0.41342 0.42965 0.45555 0.47014 Alpha virt. eigenvalues -- 0.50528 0.52614 0.56877 0.57990 0.60196 Alpha virt. eigenvalues -- 0.62328 0.65279 0.67140 0.69052 0.72169 Alpha virt. eigenvalues -- 0.77072 0.80823 0.82455 0.84785 0.90427 Alpha virt. eigenvalues -- 0.90948 0.96108 0.99065 1.05806 1.08185 Alpha virt. eigenvalues -- 1.09530 1.18133 1.20532 1.26289 1.26579 Alpha virt. eigenvalues -- 1.33038 1.37588 1.44057 1.47011 1.49332 Alpha virt. eigenvalues -- 1.53897 1.59473 1.66122 1.69805 1.71311 Alpha virt. eigenvalues -- 1.73233 1.78049 1.80814 1.89305 1.92558 Alpha virt. eigenvalues -- 1.99953 2.02829 2.04538 2.10820 2.14324 Alpha virt. eigenvalues -- 2.15298 2.19388 2.23455 2.24599 2.27656 Alpha virt. eigenvalues -- 2.29212 2.31754 2.36153 2.37651 2.40086 Alpha virt. eigenvalues -- 2.47325 2.52415 2.60177 2.67415 2.72475 Alpha virt. eigenvalues -- 2.75285 2.77770 2.78539 2.92795 3.12574 Alpha virt. eigenvalues -- 3.21820 3.24936 3.30578 3.33015 3.41956 Alpha virt. eigenvalues -- 3.44413 3.46916 3.48692 3.52699 3.56964 Alpha virt. eigenvalues -- 3.71797 3.90288 4.18578 4.21585 4.40210 Alpha virt. eigenvalues -- 5.04683 5.36593 5.74518 6.87194 6.95514 Alpha virt. eigenvalues -- 7.00810 7.14271 7.30699 7.90667 17.32604 Alpha virt. eigenvalues -- 17.37444 17.55987 23.85935 23.92040 49.92730 Alpha virt. eigenvalues -- 189.06389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105207 0.056601 0.045130 0.000631 -0.010146 -0.023258 2 C 0.056601 5.305182 0.074878 -0.016078 0.377499 0.399650 3 S 0.045130 0.074878 15.849312 0.279890 -0.047494 -0.041600 4 H 0.000631 -0.016078 0.279890 0.650793 -0.006683 0.005467 5 H -0.010146 0.377499 -0.047494 -0.006683 0.575302 -0.034423 6 H -0.023258 0.399650 -0.041600 0.005467 -0.034423 0.575920 7 O 0.179574 -0.045546 0.016989 0.000019 0.002802 -0.002426 8 H -0.002426 -0.006226 0.000643 -0.000014 -0.001543 0.004054 9 H 0.372710 -0.008494 0.002539 -0.001254 0.006805 -0.009889 10 H 0.443037 -0.048225 -0.010742 0.003095 -0.009225 0.007355 7 8 9 10 1 C 0.179574 -0.002426 0.372710 0.443037 2 C -0.045546 -0.006226 -0.008494 -0.048225 3 S 0.016989 0.000643 0.002539 -0.010742 4 H 0.000019 -0.000014 -0.001254 0.003095 5 H 0.002802 -0.001543 0.006805 -0.009225 6 H -0.002426 0.004054 -0.009889 0.007355 7 O 8.109178 0.252046 -0.036710 -0.057844 8 H 0.252046 0.498552 -0.012224 0.011051 9 H -0.036710 -0.012224 0.605410 -0.042152 10 H -0.057844 0.011051 -0.042152 0.589458 Mulliken charges: 1 1 C -0.167060 2 C -0.089241 3 S -0.169545 4 H 0.084135 5 H 0.147108 6 H 0.119149 7 O -0.418082 8 H 0.256086 9 H 0.123259 10 H 0.114191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070390 2 C 0.177016 3 S -0.085410 7 O -0.161996 APT charges: 1 1 C 0.498951 2 C 0.126115 3 S -0.124025 4 H 0.018783 5 H -0.028129 6 H -0.016966 7 O -0.654865 8 H 0.247533 9 H -0.046082 10 H -0.021316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431553 2 C 0.081020 3 S -0.105242 7 O -0.407332 Electronic spatial extent (au): = 525.3033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3245 Y= 0.4303 Z= -0.5445 Tot= 0.7661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4022 YY= -32.0954 ZZ= -31.5408 XY= 3.2398 XZ= -4.9928 YZ= -2.8017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0560 YY= 2.2507 ZZ= 2.8053 XY= 3.2398 XZ= -4.9928 YZ= -2.8017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2864 YYY= 1.0501 ZZZ= 0.5869 XYY= 5.0627 XXY= 2.2516 XXZ= -8.2276 XZZ= 4.6375 YZZ= 0.6087 YYZ= 0.3731 XYZ= 0.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.2293 YYYY= -87.8347 ZZZZ= -57.8290 XXXY= 34.9827 XXXZ= -30.0085 YYYX= 3.2683 YYYZ= -4.9305 ZZZX= -5.4098 ZZZY= -3.1818 XXYY= -103.2541 XXZZ= -97.4033 YYZZ= -22.0245 XXYZ= -12.8503 YYXZ= -3.1781 ZZXY= 1.7479 N-N= 1.621185452131D+02 E-N=-1.634134745373D+03 KE= 5.521067209142D+02 Exact polarizability: 63.455 2.714 47.413 -0.745 0.216 44.171 Approx polarizability: 81.757 6.264 69.192 -0.149 -2.683 67.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1564 -0.0020 0.0026 0.0035 3.0739 8.8175 Low frequencies --- 126.1456 206.9407 242.2845 Diagonal vibrational polarizability: 23.6157330 31.8730570 21.3837126 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 126.1455 206.9405 242.2844 Red. masses -- 2.8605 1.1481 2.9966 Frc consts -- 0.0268 0.0290 0.1036 IR Inten -- 7.1545 27.0616 4.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.21 0.04 -0.03 -0.03 -0.12 0.16 0.01 2 6 0.00 0.05 -0.21 0.01 -0.07 0.03 -0.04 0.22 0.10 3 16 -0.00 -0.03 0.08 -0.02 0.00 -0.02 0.09 -0.10 -0.04 4 1 0.16 0.14 0.21 -0.41 0.68 0.50 -0.07 0.44 0.38 5 1 0.11 0.12 -0.26 -0.01 -0.12 0.06 -0.14 0.14 0.14 6 1 -0.11 -0.01 -0.28 0.03 -0.02 0.09 -0.08 0.28 0.15 7 8 -0.02 -0.06 0.19 0.01 0.03 -0.01 -0.01 -0.14 -0.04 8 1 0.18 0.10 0.37 -0.08 0.20 0.10 0.17 -0.33 -0.13 9 1 0.19 0.24 -0.32 0.06 0.02 -0.05 -0.26 0.23 -0.01 10 1 -0.20 -0.10 -0.39 0.08 -0.08 -0.07 -0.24 0.12 -0.04 4 5 6 A A A Frequencies -- 284.5074 384.5899 712.8840 Red. masses -- 1.1642 8.0737 1.9066 Frc consts -- 0.0555 0.7036 0.5709 IR Inten -- 115.8269 6.2906 6.6644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.22 0.19 0.06 0.00 -0.05 -0.02 2 6 0.00 0.04 -0.01 -0.07 0.09 0.00 0.20 0.11 -0.04 3 16 0.03 -0.01 -0.00 -0.28 -0.03 -0.01 -0.08 -0.04 -0.01 4 1 0.09 -0.05 -0.03 -0.21 -0.14 -0.09 0.45 0.13 0.11 5 1 -0.01 0.10 -0.04 -0.26 0.14 -0.00 0.12 -0.36 0.19 6 1 -0.00 -0.02 -0.07 -0.23 0.09 -0.01 0.39 0.41 0.30 7 8 -0.00 -0.07 -0.04 0.44 -0.18 -0.04 -0.04 0.02 0.01 8 1 -0.42 0.74 0.46 0.40 0.13 0.18 -0.07 0.02 0.01 9 1 -0.09 -0.05 0.07 0.16 0.15 0.09 0.04 -0.24 0.07 10 1 -0.02 0.06 0.09 0.19 0.22 0.09 -0.08 0.12 0.15 7 8 9 A A A Frequencies -- 756.7793 867.9302 1020.8282 Red. masses -- 1.6101 1.1530 4.8546 Frc consts -- 0.5433 0.5117 2.9806 IR Inten -- 4.7677 8.3525 53.3953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.03 0.00 -0.04 0.06 0.14 0.37 0.10 2 6 0.16 0.08 0.10 -0.07 -0.02 0.00 0.16 -0.26 -0.05 3 16 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 4 1 -0.23 -0.08 -0.05 0.70 0.21 0.14 0.17 0.06 0.04 5 1 0.26 0.52 -0.12 -0.31 0.06 -0.01 -0.20 -0.17 -0.05 6 1 0.15 -0.32 -0.33 0.26 -0.08 -0.03 0.31 -0.26 -0.04 7 8 -0.03 0.02 -0.01 0.03 0.01 -0.01 -0.22 -0.11 -0.06 8 1 -0.09 -0.03 -0.06 -0.11 -0.02 -0.07 0.30 -0.03 0.18 9 1 -0.11 0.34 -0.13 -0.01 0.30 -0.09 -0.09 0.39 0.11 10 1 0.06 -0.30 -0.25 0.09 -0.31 -0.21 0.17 0.28 0.02 10 11 12 A A A Frequencies -- 1045.5863 1059.2598 1161.0273 Red. masses -- 4.0869 1.3612 1.1013 Frc consts -- 2.6325 0.8998 0.8746 IR Inten -- 93.2357 3.4814 30.6573 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.10 -0.06 -0.07 0.01 -0.10 0.02 0.05 0.02 2 6 -0.14 0.17 0.10 -0.01 -0.05 0.11 -0.00 -0.04 0.04 3 16 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 4 1 0.18 0.07 0.04 0.42 0.15 0.09 0.29 0.11 0.06 5 1 -0.10 0.37 0.02 0.29 0.19 -0.04 0.55 -0.01 -0.02 6 1 -0.34 0.11 -0.01 -0.02 -0.27 -0.13 -0.41 -0.04 -0.00 7 8 -0.21 -0.07 -0.02 0.02 0.02 0.01 0.01 -0.02 0.00 8 1 0.09 -0.04 0.11 0.46 0.08 0.19 -0.40 -0.09 -0.18 9 1 0.31 -0.32 0.03 -0.26 -0.29 0.07 0.34 0.04 -0.00 10 1 0.45 -0.01 0.06 0.21 0.23 0.18 -0.32 0.06 -0.01 13 14 15 A A A Frequencies -- 1261.7061 1308.8520 1371.8091 Red. masses -- 1.2476 1.1739 1.2277 Frc consts -- 1.1702 1.1849 1.3612 IR Inten -- 2.6931 7.0551 9.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.01 0.03 -0.09 -0.08 -0.03 0.06 2 6 -0.13 0.03 -0.03 -0.02 -0.01 0.07 0.05 0.01 0.02 3 16 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 4 1 -0.13 -0.04 -0.02 -0.07 -0.03 -0.01 0.03 0.01 0.00 5 1 0.66 -0.12 -0.03 -0.30 0.20 -0.01 -0.17 -0.01 0.05 6 1 0.59 0.04 0.06 0.56 -0.22 -0.09 -0.21 -0.04 -0.05 7 8 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.01 -0.06 8 1 0.16 0.04 0.07 -0.25 -0.05 -0.10 0.52 0.13 0.20 9 1 0.23 0.08 -0.00 0.40 -0.22 -0.01 0.73 -0.02 -0.02 10 1 0.21 -0.09 -0.04 -0.35 0.25 0.08 -0.13 -0.14 -0.05 16 17 18 A A A Frequencies -- 1407.6096 1474.3300 1505.9081 Red. masses -- 1.2084 1.0860 1.0867 Frc consts -- 1.4106 1.3909 1.4519 IR Inten -- 27.6254 2.7894 2.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.03 -0.02 0.02 0.00 -0.02 -0.08 -0.01 2 6 0.04 0.01 -0.00 0.01 -0.08 -0.01 0.00 -0.02 -0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.11 -0.02 0.02 0.02 0.61 -0.32 -0.00 0.15 -0.08 6 1 -0.10 -0.01 -0.04 0.04 0.44 0.50 -0.01 0.11 0.13 7 8 0.01 -0.03 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 1 -0.34 -0.11 -0.14 0.03 0.01 0.01 0.00 -0.01 0.00 9 1 0.33 -0.14 0.01 0.03 -0.17 0.08 0.12 0.60 -0.32 10 1 0.82 -0.04 -0.00 0.00 -0.12 -0.13 0.12 0.43 0.52 19 20 21 A A A Frequencies -- 2663.8953 3020.4084 3049.3509 Red. masses -- 1.0385 1.0654 1.0631 Frc consts -- 4.3422 5.7267 5.8241 IR Inten -- 2.5570 27.2343 14.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.05 -0.05 -0.00 0.00 -0.02 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.07 0.02 3 16 -0.00 0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.61 0.79 0.00 0.00 -0.00 0.00 0.01 -0.01 5 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.09 0.03 0.17 0.42 6 1 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.07 0.61 -0.61 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.08 0.37 0.85 0.01 0.05 0.11 10 1 0.00 -0.00 -0.00 0.04 0.24 -0.25 -0.01 -0.10 0.10 22 23 24 A A A Frequencies -- 3080.8534 3110.7409 3825.7535 Red. masses -- 1.0954 1.1063 1.0665 Frc consts -- 6.1260 6.3077 9.1972 IR Inten -- 14.9755 15.9121 33.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.07 0.00 0.01 -0.04 -0.00 0.00 -0.00 2 6 -0.00 -0.01 -0.03 -0.00 0.00 -0.09 -0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 0.04 0.18 0.39 0.06 0.33 0.70 0.00 0.00 0.00 6 1 -0.01 -0.03 0.02 -0.04 -0.35 0.32 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.05 8 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.24 -0.60 0.76 9 1 -0.02 -0.12 -0.23 0.01 0.08 0.17 -0.00 -0.00 0.00 10 1 0.08 0.62 -0.59 -0.03 -0.25 0.24 -0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.494855 767.500170 798.372714 X 0.999825 0.004336 -0.018211 Y -0.005987 0.995776 -0.091616 Z 0.017737 0.091709 0.995628 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28327 0.11285 0.10849 Rotational constants (GHZ): 26.73894 2.35145 2.26052 Zero-point vibrational energy 209047.3 (Joules/Mol) 49.96350 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.50 297.74 348.59 409.34 553.34 (Kelvin) 1025.68 1088.84 1248.76 1468.74 1504.37 1524.04 1670.46 1815.31 1883.15 1973.73 2025.24 2121.23 2166.67 3832.75 4345.69 4387.34 4432.66 4475.66 5504.41 Zero-point correction= 0.079622 (Hartree/Particle) Thermal correction to Energy= 0.085376 Thermal correction to Enthalpy= 0.086320 Thermal correction to Gibbs Free Energy= 0.050829 Sum of electronic and zero-point Energies= -553.233754 Sum of electronic and thermal Energies= -553.228001 Sum of electronic and thermal Enthalpies= -553.227056 Sum of electronic and thermal Free Energies= -553.262547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.574 18.695 74.696 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.228 Vibrational 51.797 12.734 10.490 Vibration 1 0.611 1.927 3.004 Vibration 2 0.641 1.830 2.070 Vibration 3 0.658 1.776 1.786 Vibration 4 0.683 1.702 1.506 Vibration 5 0.754 1.503 1.021 Q Log10(Q) Ln(Q) Total Bot 0.416959D-23 -23.379907 -53.834225 Total V=0 0.175226D+14 13.243598 30.494512 Vib (Bot) 0.211474D-35 -35.674742 -82.144129 Vib (Bot) 1 0.161765D+01 0.208885 0.480975 Vib (Bot) 2 0.960943D+00 -0.017302 -0.039840 Vib (Bot) 3 0.808453D+00 -0.092345 -0.212632 Vib (Bot) 4 0.674153D+00 -0.171242 -0.394298 Vib (Bot) 5 0.468611D+00 -0.329188 -0.757983 Vib (V=0) 0.888717D+01 0.948763 2.184608 Vib (V=0) 1 0.219316D+01 0.341070 0.785344 Vib (V=0) 2 0.158324D+01 0.199547 0.459474 Vib (V=0) 3 0.145058D+01 0.161541 0.371961 Vib (V=0) 4 0.133933D+01 0.126889 0.292173 Vib (V=0) 5 0.118527D+01 0.073818 0.169971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.727986D+05 4.862123 11.195452 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.992571 Inertia moments : X= 18.90048 , Y= 214.92194 , Z= 223.56713 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.116902D-02 0.000000D+00 3 -0.187686D-02 -0.115812D-01 0.000000D+00 4 0.216619D-02 -0.360998D-01 -0.133861D-01 0.000000D+00 5 -0.564330D-02 -0.155928D-01 0.383745D-01 -0.902403D-02 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.365459D-02 -0.127927D-02 7 -0.119647D-01 -0.581078D+00 0.675102D+00 -0.105212D+00 -0.390887D+00 8 -0.990595D-02 -0.761712D+00 -0.521701D+00 0.319338D+00 0.159340D+00 9 0.145306D+00 0.894283D-01 -0.543615D-01 0.138274D-01 0.141641D+00 10 -0.218830D+00 0.995068D-01 -0.959219D-01 -0.341255D-01 -0.782724D-01 11 0.857567D-01 -0.863750D-01 0.695124D-01 -0.304624D+00 0.333749D+00 12 -0.784016D-01 0.952116D-01 -0.369725D-01 0.114243D+00 -0.115662D+00 13 0.149922D+00 -0.236896D-01 -0.315094D-01 -0.370306D-01 0.000000D+00 14 -0.137180D+00 -0.980840D-01 0.869159D-01 -0.349040D+00 0.397585D+00 15 -0.489229D-01 -0.546444D-01 -0.870844D-02 -0.937616D-01 0.144187D+00 16 -0.874495D-01 -0.662870D-02 -0.600897D-01 -0.885520D-02 -0.219123D-01 17 0.609981D-01 0.256756D-01 -0.237955D+00 -0.728616D-01 -0.425880D+00 18 0.493086D-01 -0.412857D-01 -0.313799D+00 -0.555939D+00 -0.341730D+00 19 -0.328341D-02 0.103400D+00 0.250995D+00 0.438205D+00 0.158099D+00 20 -0.125788D+00 -0.931460D-02 -0.216931D-02 -0.111353D-01 0.214297D-01 21 -0.828882D+00 -0.212202D-01 0.385113D-02 -0.952918D-01 0.839483D-01 22 0.114530D+00 0.184906D-01 -0.118068D-02 0.693530D-01 -0.562123D-01 23 -0.172630D+00 0.834224D-02 -0.209651D-01 0.983034D-01 -0.768907D-01 24 0.128349D+00 -0.748677D-02 0.993844D-01 0.614372D-01 0.161914D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.236448D-01 0.000000D+00 0.000000D+00 9 -0.157547D-02 0.144463D-01 -0.551269D-02 0.000000D+00 10 -0.851527D-02 -0.207085D-01 0.101915D-01 0.476980D-01 0.000000D+00 11 0.267818D-01 -0.577525D-01 0.815322D-01 -0.365724D-01 -0.105516D-01 12 0.379524D-01 0.102395D-01 -0.181583D-01 0.474767D-01 -0.400182D-01 13 -0.125882D+00 -0.463369D-01 -0.321983D-01 0.459386D-01 -0.381002D-01 14 -0.161856D+00 -0.146599D-02 0.124486D-01 -0.775911D-01 0.331025D-01 15 -0.396028D-01 -0.568948D-02 0.161529D-02 -0.178706D-01 -0.378091D-02 16 -0.276542D-01 0.124347D-01 0.105281D-01 0.101189D+00 -0.136258D+00 17 -0.226493D+00 0.464312D-01 0.289432D-01 0.397125D-01 0.210594D-01 18 0.444747D-01 0.385351D-01 0.170564D-01 0.167666D-01 0.174501D-01 19 -0.138573D+00 -0.193378D-01 -0.743658D-02 -0.279969D-01 0.197536D-01 20 0.438327D-01 -0.100142D-02 -0.232248D-02 0.711303D-01 -0.117723D+00 21 0.435977D-01 -0.134413D-02 -0.994477D-02 0.103278D+00 -0.169549D+00 22 -0.387096D+00 0.296769D-02 0.000000D+00 0.826339D-01 -0.120375D+00 23 -0.784216D+00 0.319935D-02 0.511810D-02 -0.116712D-01 0.544890D-01 24 0.124724D+00 0.309144D-01 0.327190D-02 0.998780D-01 -0.328626D-01 11 12 13 14 15 11 0.000000D+00 12 0.801247D-02 0.000000D+00 13 0.704482D-01 -0.150314D-01 0.000000D+00 14 -0.234783D-02 0.186767D-01 -0.625431D-01 0.000000D+00 15 -0.119466D+00 0.563110D-01 -0.662777D-01 -0.134282D+00 0.000000D+00 16 0.250796D+00 -0.115336D+00 0.566180D-01 0.269615D+00 0.673529D-01 17 -0.714950D-02 0.386434D-01 0.427506D-01 -0.285856D-02 -0.890203D-02 18 -0.539090D-01 0.101671D+00 -0.574997D-01 -0.109317D+00 0.815847D-02 19 -0.878632D-01 0.310161D-02 -0.426452D-01 -0.130210D+00 -0.573599D-01 20 0.624329D-01 -0.329535D-01 -0.109723D-01 0.168315D-01 -0.235437D-01 21 0.630051D-01 -0.222976D-01 0.112104D+00 -0.105991D+00 -0.107737D+00 22 -0.349459D-02 0.000000D+00 -0.147125D+00 -0.798995D-01 0.311872D-01 23 0.569792D-02 -0.303497D-02 0.315702D-01 0.000000D+00 0.956330D-01 24 0.475837D-01 0.101618D+00 0.692513D-01 -0.108304D+00 0.142384D+00 16 17 18 19 20 16 0.000000D+00 17 0.926639D-01 0.000000D+00 18 -0.286913D-01 0.000000D+00 0.000000D+00 19 0.408359D-01 0.105536D-01 -0.465506D-01 0.000000D+00 20 0.545910D-02 -0.489603D-01 -0.278950D-01 -0.939029D-02 0.000000D+00 21 0.761632D-01 0.864437D-02 -0.338661D-01 -0.353781D-01 0.303867D-01 22 -0.101947D+00 -0.851295D-01 -0.391923D-01 0.609642D-01 0.106136D-01 23 -0.120415D+00 0.357674D-01 0.881933D-01 0.534419D-01 0.103881D-01 24 0.223308D+00 -0.106238D+00 0.116566D+00 0.747130D-01 0.342539D+00 21 22 23 24 21 0.000000D+00 22 0.103611D-02 0.000000D+00 23 0.274257D-01 0.106101D+00 0.000000D+00 24 0.943822D-01 0.714790D+00 -0.302523D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.549067D-02 0.000000D+00 3 0.726641D-02 0.423696D-02 0.000000D+00 4 0.144886D-02 0.545628D-02 -0.324646D-02 0.000000D+00 5 0.142030D-02 0.646768D-02 -0.882373D-02 -0.152752D-02 0.000000D+00 6 0.000000D+00 0.443832D-02 -0.212660D-02 -0.267883D-02 0.000000D+00 7 0.875701D-02 0.716840D-01 -0.149825D+00 0.325210D-01 0.842353D-01 8 0.220589D-01 0.587869D-01 0.835674D-02 -0.334563D-01 0.311963D-01 9 -0.262060D+00 0.128494D+00 -0.622267D+00 0.139837D+00 0.124990D+00 10 0.419933D+00 -0.984829D-01 -0.206059D+00 0.127071D+00 0.641925D+00 11 -0.205965D+00 -0.128946D-01 0.822748D-02 -0.405812D+00 0.403789D+00 12 0.133924D+00 0.756786D+00 0.120851D+00 -0.602355D-01 0.858100D-01 13 -0.331660D+00 0.217447D+00 0.303557D+00 0.450648D+00 0.280967D+00 14 0.315203D+00 0.208094D+00 -0.111385D-01 0.128407D+00 -0.233745D+00 15 0.123601D+00 -0.153522D-01 -0.915164D-02 0.720699D-01 -0.414160D-01 16 0.201692D+00 -0.106853D+00 -0.388055D-01 -0.118826D+00 -0.780732D-01 17 -0.107006D+00 -0.378587D-01 -0.103484D+00 -0.272483D+00 0.136286D-01 18 -0.455350D-01 0.322405D-01 0.386191D-01 0.593409D-01 -0.749032D-01 19 -0.176902D-01 0.000000D+00 -0.136542D-02 -0.136098D+00 0.337700D-01 20 0.914093D-02 -0.694118D-01 -0.189168D-01 0.462086D-02 -0.112606D-01 21 -0.176211D+00 -0.741498D-02 -0.823692D-02 0.000000D+00 -0.521226D-01 22 0.654041D-01 -0.729354D-01 0.374970D-01 -0.280209D-01 -0.439327D-01 23 -0.452925D-01 0.748571D-02 -0.329058D-01 -0.167328D-01 0.119983D-01 24 -0.106927D+00 -0.140809D-01 -0.727641D-01 -0.658225D-01 -0.131930D+00 6 7 8 9 10 6 0.000000D+00 7 0.182389D-02 0.000000D+00 8 0.000000D+00 0.586651D-02 0.000000D+00 9 -0.635315D-02 0.287695D+00 -0.100141D+00 0.000000D+00 10 0.252080D-01 -0.251014D+00 0.281283D-01 0.121371D+00 0.000000D+00 11 -0.559008D-01 -0.211044D+00 0.384932D+00 -0.192854D+00 -0.137136D+00 12 -0.104246D+00 0.695234D-01 0.948627D-01 0.847725D-01 0.170589D-01 13 0.227354D+00 -0.335655D+00 -0.290177D+00 0.377069D-01 0.593367D-01 14 0.292352D+00 0.103203D+00 -0.158208D+00 -0.236589D+00 -0.220683D+00 15 0.729458D-01 0.680967D-02 -0.797483D-01 -0.178263D+00 0.118457D+00 16 0.675810D-01 0.648698D-01 0.910937D-01 -0.385482D-01 0.127910D+00 17 0.513074D+00 0.141047D+00 0.216194D+00 0.227929D+00 0.262464D-01 18 -0.109617D+00 0.771893D-01 -0.232946D-01 0.120337D+00 0.210284D-01 19 0.300016D+00 -0.320922D-01 0.854039D-01 -0.871783D-01 0.835317D-01 20 0.196629D-01 -0.662191D-02 -0.855526D-02 0.433534D-01 -0.104275D+00 21 0.437926D-01 0.494689D-02 -0.885568D-02 0.144557D+00 -0.312105D+00 22 -0.707544D-01 -0.793705D-02 0.000000D+00 0.136264D-01 0.990157D-02 23 -0.293630D+00 0.249281D-01 -0.224469D-02 0.772544D-01 -0.519549D-01 24 -0.775273D-01 0.664873D-01 0.268232D-01 -0.160876D+00 0.416132D-01 11 12 13 14 15 11 0.000000D+00 12 -0.158712D+00 0.000000D+00 13 -0.175454D-01 0.545606D-01 0.000000D+00 14 0.175648D+00 0.109006D+00 -0.670401D-02 0.000000D+00 15 -0.182364D+00 0.179187D+00 0.273369D-01 -0.245734D+00 0.000000D+00 16 -0.360547D-01 0.304307D-01 0.419180D-01 0.474533D-01 -0.135149D+00 17 -0.905467D-01 0.119280D+00 -0.748394D-01 0.222810D-02 -0.135495D+00 18 0.183378D+00 0.325671D+00 -0.945445D-02 0.207989D+00 0.100985D+00 19 0.453345D-02 -0.295488D+00 0.132457D+00 0.761623D-01 0.127364D+00 20 -0.748611D-01 -0.231880D-01 0.733563D-01 0.332433D-01 -0.130979D+00 21 0.198230D+00 -0.884948D-01 0.221451D+00 -0.165827D+00 -0.226699D+00 22 0.289960D-01 0.707918D-02 -0.179372D+00 -0.526620D-01 0.330250D-02 23 0.154886D-01 0.400705D-01 -0.824734D-01 -0.281075D+00 0.388978D-01 24 -0.358326D-01 -0.840830D-01 -0.644507D-01 0.200137D+00 -0.396064D+00 16 17 18 19 20 16 0.000000D+00 17 -0.353066D-01 0.000000D+00 18 -0.949381D-01 0.126520D+00 0.000000D+00 19 -0.185365D-01 -0.234269D-01 0.691051D-01 0.000000D+00 20 -0.509877D-01 0.590041D-01 0.224262D-01 0.624698D-02 0.000000D+00 21 -0.188704D+00 0.905089D-01 0.527308D-01 0.472338D-01 -0.658685D-01 22 -0.131996D+00 -0.129062D+00 -0.114278D+00 -0.292499D+00 0.176410D-01 23 -0.718677D-01 -0.310102D+00 0.190857D-01 -0.277612D+00 0.555165D-01 24 -0.397373D+00 0.167833D+00 -0.394245D+00 -0.383009D+00 0.611939D-01 21 22 23 24 21 0.000000D+00 22 -0.289679D-01 0.000000D+00 23 -0.973268D-02 -0.503174D-01 0.000000D+00 24 -0.272028D-01 0.292565D+00 -0.224163D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.453528D-02 0.000000D+00 3 0.613184D-02 0.000000D+00 0.000000D+00 4 0.158492D-02 0.158003D-02 -0.120385D-02 0.000000D+00 5 -0.155713D-02 0.103782D-02 -0.110049D-02 0.117572D-02 0.000000D+00 6 0.000000D+00 0.338749D-02 -0.224392D-02 -0.224503D-02 0.000000D+00 7 0.682959D-02 0.197020D-01 -0.314803D-01 0.293717D-01 -0.146003D-01 8 0.141486D-01 0.312554D-01 0.732330D-02 0.360110D-01 -0.453149D-01 9 -0.163676D+00 0.172914D+00 -0.442817D+00 0.156847D+00 -0.358007D+00 10 0.260573D+00 -0.798288D-01 0.133386D+00 0.127006D+00 -0.272532D+00 11 -0.135316D+00 0.164260D+00 0.319174D+00 -0.345550D+00 -0.704160D-01 12 0.792210D-01 0.157552D-01 -0.212706D+00 -0.498543D+00 -0.860782D-01 13 -0.218126D+00 -0.392946D+00 0.122557D+00 0.943948D-01 -0.207321D-01 14 0.208835D+00 -0.281900D-02 -0.173124D+00 -0.235935D-01 -0.131314D-02 15 0.851115D-01 -0.251301D-01 -0.186342D-01 0.627456D-01 -0.955734D-02 16 0.128861D+00 0.889119D-01 0.971661D-02 -0.865685D-02 0.352439D-01 17 -0.675964D-01 0.215560D+00 -0.253634D-01 -0.138343D+00 -0.295726D-02 18 -0.211752D-01 0.341907D-01 -0.583326D-01 0.272992D-02 0.340505D-01 19 -0.118411D-01 0.176116D-01 0.523076D-01 -0.827074D-01 -0.228227D-02 20 -0.355455D-01 0.181527D-02 0.158630D-01 0.453468D-01 0.101146D-01 21 -0.397872D+00 0.115446D-01 -0.416853D-02 0.614742D-02 0.118625D-01 22 0.832845D-01 -0.387623D-02 0.359455D-01 0.213680D-01 0.501746D-01 23 -0.881004D-01 0.118839D-01 -0.255551D-01 0.000000D+00 -0.151255D-01 24 -0.452996D-01 0.716485D-01 -0.636540D-01 -0.117162D-01 0.622187D-02 6 7 8 9 10 6 0.000000D+00 7 0.405865D-02 0.000000D+00 8 0.155477D-02 -0.816571D-01 0.000000D+00 9 -0.447895D-02 -0.559311D+00 0.266641D+00 0.000000D+00 10 0.177479D-01 -0.356428D+00 0.319725D+00 0.526386D-01 0.000000D+00 11 -0.476756D-01 -0.101406D+00 -0.761479D-01 0.100925D+00 -0.197331D+00 12 -0.791886D-01 -0.380954D+00 -0.622579D+00 0.276295D-01 0.132933D+00 13 0.178247D+00 -0.811880D-01 -0.148340D+00 0.118891D-01 -0.594528D-01 14 0.225316D+00 -0.415214D-01 -0.174247D+00 0.100265D+00 -0.215033D+00 15 0.574907D-01 -0.202818D-01 0.811065D-01 -0.112868D+00 0.415657D-01 16 0.501384D-01 0.672258D-01 -0.105200D-02 -0.143721D+00 -0.426519D-01 17 0.389146D+00 -0.199798D-01 0.340525D-01 -0.854307D-01 0.271983D+00 18 -0.863101D-01 0.284136D-01 -0.419532D-01 -0.947748D-01 0.232108D+00 19 0.229716D+00 -0.378589D-02 -0.206633D-01 0.422709D-01 -0.719010D-01 20 0.150509D-01 0.474217D-01 0.523778D-01 0.400639D-01 0.588185D-02 21 0.328596D-01 0.356953D-01 0.238281D-01 -0.230348D+00 0.332924D+00 22 -0.514744D-01 0.110738D+00 0.241348D-01 0.976619D-01 -0.934809D-01 23 -0.220684D+00 -0.323061D-01 0.679786D-02 -0.106622D+00 0.166524D+00 24 -0.592102D-01 0.107371D-01 0.000000D+00 0.294581D-01 -0.953717D-01 11 12 13 14 15 11 0.000000D+00 12 0.747626D-01 0.000000D+00 13 -0.555904D-01 0.611502D-01 0.000000D+00 14 -0.426543D+00 0.815906D-01 0.797255D-01 0.000000D+00 15 -0.240927D+00 -0.344783D-01 -0.171528D+00 0.241869D-01 0.000000D+00 16 0.172517D-01 0.199257D-01 0.466454D-01 -0.970091D-01 0.536718D+00 17 0.227962D+00 0.180175D-01 0.191251D+00 -0.425039D-01 0.342042D-01 18 -0.120726D+00 0.760999D-02 0.547691D+00 0.619288D-01 -0.317517D+00 19 0.172983D+00 -0.200055D+00 -0.276007D+00 0.166711D+00 -0.396823D+00 20 -0.468340D-01 0.227393D-01 -0.123533D-01 -0.106012D+00 0.445926D+00 21 -0.259477D+00 0.144838D+00 -0.279676D+00 0.280777D+00 0.677410D-01 22 0.108560D+00 -0.298842D-01 0.209791D+00 -0.893595D-01 0.230022D+00 23 -0.345588D-01 -0.741324D-01 0.957186D-01 0.362522D+00 0.324011D-01 24 -0.492463D-01 -0.729336D-02 -0.108718D+00 -0.110055D-01 -0.110825D+00 16 17 18 19 20 16 0.000000D+00 17 -0.187192D+00 0.000000D+00 18 0.112044D+00 -0.173728D+00 0.000000D+00 19 0.332142D+00 0.136632D+00 0.388919D-01 0.000000D+00 20 0.114229D+00 -0.243212D-01 0.643888D-01 0.550056D-01 0.000000D+00 21 0.281276D+00 -0.201162D+00 0.876977D-01 0.385607D-01 0.120623D-01 22 0.467760D+00 0.415047D-01 0.350054D+00 0.530110D+00 0.691168D-01 23 -0.111897D+00 0.589801D+00 -0.294000D+00 0.759464D-01 0.000000D+00 24 -0.881102D-01 0.103025D+00 0.385908D-01 -0.187476D+00 0.275275D-01 21 22 23 24 21 0.000000D+00 22 -0.361898D-01 0.000000D+00 23 0.305398D-01 0.631343D-01 0.000000D+00 24 0.123848D+00 0.982352D-01 0.969655D-01 0.000000D+00 266 Coriolis couplings larger than .100D-02 along the X axis 270 Coriolis couplings larger than .100D-02 along the Y axis 270 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -1.75250 0.24583 -1.12863 -0.34854 -0.85099 -0.72069 Q( 2) 0.97872 -0.04295 0.89470 -0.10795 -0.58563 0.08620 Q( 3) -0.44681 0.07726 0.24028 -0.23739 -1.49468 -0.76262 Q( 4) 2.82056 -0.17963 1.67224 0.07234 0.79914 1.25411 Q( 5) -2.95620 0.19073 -2.31164 0.13061 0.42383 -0.87165 Q( 6) 2.69587 0.00366 1.68587 -0.00758 1.30663 1.01016 Q( 7) 0.02537 0.34963 0.66426 0.08065 0.41246 -1.31110 Q( 8) 0.12699 -0.50637 -1.51683 0.01470 -0.69313 1.98752 Q( 9) 0.03369 1.84808 -1.13524 -0.90559 -0.14370 -1.86590 Q( 10) 0.49647 -0.16108 -0.48450 2.03662 0.13239 0.70003 Q( 11) -0.22173 -0.43850 0.62733 2.37491 -1.33216 -0.92940 Q( 12) -0.27899 -0.76959 0.30146 0.31860 0.60340 1.06527 Q( 13) -1.32852 0.97344 -0.29617 -1.63115 -0.03186 -2.53978 Q( 14) -0.43160 -0.91346 2.51266 -1.73361 -1.53798 0.71996 Q( 15) 2.70796 4.71749 -2.45792 0.72086 -1.00030 -0.17090 Q( 16) -5.28410 -0.30889 -5.06157 0.39944 1.03834 -9.47001 Q( 17) 0.08663 2.32150 0.45108 -0.51190 0.34928 0.17476 Q( 18) 1.83379 -2.92244 2.65537 -0.79560 -0.63815 3.94117 Q( 19) 2.11456 -2.55050 3.17135 -1.05335 -0.21041 4.83414 Q( 20) -0.54188 1.17163 25.65844 -0.33859 0.26896 25.58637 Q( 21) 0.57491 0.16251 -6.75687 -0.72199 0.62214 -4.48488 Q( 22) 1.05501 -0.85090 -7.08811 0.40034 -0.76239 -7.56284 Q( 23) -0.49860 -0.10681 5.67945 0.66346 -0.60148 3.10648 Q( 24) 0.02533 0.04183 0.21747 -0.13603 -0.11835 0.08870 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00121 -0.00001 -0.00000 Q( 2) -0.00219 -0.00001 -0.00000 Q( 3) -0.00212 -0.00001 -0.00001 Q( 4) -0.00170 -0.00001 -0.00001 Q( 5) -0.00178 -0.00001 -0.00000 Q( 6) -0.00185 -0.00001 -0.00001 Q( 7) 0.00216 -0.00005 -0.00011 Q( 8) 0.00214 -0.00004 -0.00009 Q( 9) -0.00049 0.00000 0.00009 Q( 10) -0.00015 0.00002 0.00002 Q( 11) -0.00037 0.00003 -0.00001 Q( 12) -0.00016 0.00001 0.00006 Q( 13) -0.00038 0.00002 -0.00003 Q( 14) -0.00549 0.00001 0.00001 Q( 15) -0.00095 -0.00003 -0.00028 Q( 16) 0.00552 0.00001 0.00024 Q( 17) 0.00083 0.00000 -0.00001 Q( 18) 0.00100 0.00000 0.00002 Q( 19) 0.00074 -0.00001 0.00001 Q( 20) -0.00155 -0.00007 -0.00005 Q( 21) 0.00436 0.00001 0.00003 Q( 22) -0.01464 -0.00002 0.00004 Q( 23) 0.00276 0.00001 0.00004 Q( 24) 0.02515 0.00012 0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -36.34551 -0.21112 -0.12241 Q( 2) -65.63492 -0.32376 -0.11263 Q( 3) -63.55990 -0.27707 -0.18300 Q( 4) -51.03697 -0.24548 -0.19479 Q( 5) -53.21631 -0.37188 -0.10237 Q( 6) -55.34481 -0.30347 -0.16371 Q( 7) 64.88881 -1.43897 -3.44382 Q( 8) 64.25274 -1.15198 -2.65534 Q( 9) -14.81613 0.00500 2.80050 Q( 10) -4.57892 0.46905 0.47542 Q( 11) -11.04646 0.83237 -0.33432 Q( 12) -4.94066 0.29004 1.87563 Q( 13) -11.35680 0.62113 -0.89442 Q( 14) -164.46574 0.24702 0.28852 Q( 15) -28.60218 -0.92371 -8.45348 Q( 16) 165.55641 0.38705 7.26782 Q( 17) 24.74112 0.11321 -0.20336 Q( 18) 30.03799 0.00599 0.71382 Q( 19) 22.19455 -0.28718 0.41676 Q( 20) -46.37074 -2.23780 -1.62464 Q( 21) 130.85168 0.40858 0.81324 Q( 22) -438.82653 -0.54660 1.13093 Q( 23) 82.79329 0.16241 1.30661 Q( 24) 753.92165 3.58570 0.54311 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1260097442D-04 -0.3777677096D+00 TauP bbaa 0.1507248719D-06 0.4518617984D-02 TauP bbbb -0.6016506738D-07 -0.1803703344D-02 TauP ccaa 0.1513255424D-06 0.4536625630D-02 TauP ccbb -0.5228635379D-07 -0.1567505452D-02 TauP cccc -0.4637195329D-07 -0.1390196186D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9925706674 | [2B-A-C]/[A-C] Delta : 0.0037146663 | [B-C]/[A-C] Sigma : 537.3940925951 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1331712758D-07 0.3992374412D-03 DELTA K : 0.3239318876D-05 0.9711233681D-01 DELTA JK : -0.1023923979D-06 -0.3069646864D-02 delta J : 0.8620696307D-09 0.2584419735D-04 delta K : 0.6518865478D-07 0.1954306705D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.891915191 0.891915191 26738.94474 b 0.078436057 0.078436189 2351.45778 c 0.075402986 0.075402854 2260.52071 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1325574280D-07 0.3973971717D-03 DJK -0.1020240892D-06 -0.3058605247D-02 DK 0.3239011952D-05 0.9710313546D-01 dJ 0.8620696307D-09 0.2584419735D-04 R5 0.3934929147D-09 0.1179662081D-04 R6 -0.3069239201D-10 -0.9201347641D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1325647502D-07 0.3974191232D-03 D JK : -0.1020284825D-06 -0.3058736956D-02 D K : 0.3239015613D-05 0.9710324522D-01 d 1 : -0.8620696307D-09 -0.2584419735D-04 d 2 : -0.3032627995D-10 -0.9091590008D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.891915191 0.891915191 26738.94475 b 0.078436057 0.078436058 2351.45387 c 0.075402986 0.075402985 2260.52461 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1504126685D-07 0.4509258359D-03 DJK -0.1054449697D-06 -0.3161160664D-02 DK 0.3240647309D-05 0.9715216222D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1325574280D-07 0.3973971717D-03 DJK -0.1020240892D-06 -0.3058605247D-02 DK 0.3239011952D-05 0.9710313546D-01 dJ 0.8620696307D-09 0.2584419735D-04 R5 0.3934929147D-09 0.1179662081D-04 R6 -0.3069239201D-10 -0.9201347641D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015735 0.015735 0.067296 2 0.019352 0.019352 0.101788 3 0.019540 0.019540 0.103773 4 0.019742 0.019742 0.105928 5 0.019931 0.019931 0.107968 6 0.022598 0.022598 0.138800 7 0.039976 0.040032 0.434339 8 0.040832 0.040898 0.453144 9 0.042767 0.042863 0.497120 10 0.043883 0.044001 0.523405 11 0.045994 0.046161 0.574969 12 0.047713 0.047930 0.618741 13 0.051850 0.052234 0.730702 14 0.056832 0.057521 0.877850 15 0.057575 0.058321 0.900960 16 0.058971 0.059833 0.945192 17 0.069360 0.071497 1.307542 18 0.079547 0.083784 1.719835 19 0.084445 0.090039 1.938151 20 0.156530 0.214530 6.659315 21 0.211593 0.355194 12.168534 22 0.248467 0.472374 16.779315 23 0.290903 0.630237 23.000352 24 0.477224 1.616035 61.898759 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040339 0.047108 Y(1) (Angs) 0.041238 0.051442 Z(1) (Angs) 0.051468 0.087552 X(2) (Angs) 0.037325 0.038871 Y(2) (Angs) 0.049337 0.064887 Z(2) (Angs) 0.053078 0.089622 X(3) (Angs) 0.027935 0.033972 Y(3) (Angs) 0.017116 0.023848 Z(3) (Angs) 0.019991 0.035056 X(4) (Angs) 0.170560 0.216665 Y(4) (Angs) 0.204975 0.294164 Z(4) (Angs) 0.166564 0.237682 X(5) (Angs) 0.124242 0.132542 Y(5) (Angs) 0.122596 0.138336 Z(5) (Angs) 0.099236 0.134133 X(6) (Angs) 0.123291 0.130551 Y(6) (Angs) 0.109369 0.117701 Z(6) (Angs) 0.115588 0.154173 X(7) (Angs) 0.038843 0.044223 Y(7) (Angs) 0.034441 0.047493 Z(7) (Angs) 0.043940 0.078058 X(8) (Angs) 0.150820 0.184509 Y(8) (Angs) 0.189093 0.247748 Z(8) (Angs) 0.151204 0.216340 X(9) (Angs) 0.127024 0.150011 Y(9) (Angs) 0.125345 0.154426 Z(9) (Angs) 0.106041 0.152938 X(10) (Angs) 0.125380 0.148100 Y(10) (Angs) 0.105683 0.115690 Z(10) (Angs) 0.125542 0.183501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000085 0.000000157 0.000000020 2 6 -0.000000178 -0.000000137 -0.000000029 3 16 0.000000038 -0.000000679 0.000000324 4 1 0.000000413 -0.000000491 0.000000423 5 1 -0.000000219 0.000000034 -0.000000148 6 1 -0.000000508 -0.000000281 -0.000000152 7 8 -0.000000027 0.000000592 -0.000000271 8 1 -0.000000264 0.000000540 -0.000000404 9 1 0.000000186 -0.000000022 0.000000110 10 1 0.000000473 0.000000288 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000679 RMS 0.000000316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1183120483 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000046 -0.000067 0.000088 Rot= 1.000000 0.000029 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313376296 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31389789D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.38D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85168 -19.13719 -10.23021 -10.21086 -7.93797 Alpha occ. eigenvalues -- -5.90185 -5.89841 -5.89174 -1.03659 -0.80581 Alpha occ. eigenvalues -- -0.70356 -0.62651 -0.52802 -0.48019 -0.45083 Alpha occ. eigenvalues -- -0.42176 -0.38651 -0.36331 -0.33717 -0.29640 Alpha occ. eigenvalues -- -0.24923 Alpha virt. eigenvalues -- -0.01468 -0.00001 0.01813 0.02536 0.03655 Alpha virt. eigenvalues -- 0.05039 0.06782 0.07012 0.07491 0.07924 Alpha virt. eigenvalues -- 0.09609 0.10615 0.12338 0.13002 0.15469 Alpha virt. eigenvalues -- 0.15881 0.18550 0.18676 0.20726 0.22259 Alpha virt. eigenvalues -- 0.23137 0.25774 0.26053 0.28225 0.28643 Alpha virt. eigenvalues -- 0.31127 0.33501 0.33725 0.35057 0.38626 Alpha virt. eigenvalues -- 0.39338 0.41344 0.42958 0.45560 0.47024 Alpha virt. eigenvalues -- 0.50524 0.52613 0.56878 0.57996 0.60183 Alpha virt. eigenvalues -- 0.62321 0.65282 0.67143 0.69051 0.72179 Alpha virt. eigenvalues -- 0.77076 0.80813 0.82451 0.84785 0.90438 Alpha virt. eigenvalues -- 0.90929 0.96103 0.99067 1.05807 1.08187 Alpha virt. eigenvalues -- 1.09537 1.18130 1.20538 1.26290 1.26579 Alpha virt. eigenvalues -- 1.33048 1.37581 1.44058 1.47013 1.49324 Alpha virt. eigenvalues -- 1.53898 1.59470 1.66124 1.69804 1.71304 Alpha virt. eigenvalues -- 1.73236 1.78046 1.80808 1.89304 1.92561 Alpha virt. eigenvalues -- 1.99968 2.02833 2.04532 2.10816 2.14326 Alpha virt. eigenvalues -- 2.15300 2.19378 2.23452 2.24602 2.27655 Alpha virt. eigenvalues -- 2.29209 2.31753 2.36159 2.37657 2.40080 Alpha virt. eigenvalues -- 2.47311 2.52425 2.60176 2.67419 2.72484 Alpha virt. eigenvalues -- 2.75285 2.77772 2.78547 2.92785 3.12573 Alpha virt. eigenvalues -- 3.21842 3.24920 3.30578 3.33001 3.41952 Alpha virt. eigenvalues -- 3.44424 3.46903 3.48675 3.52711 3.56976 Alpha virt. eigenvalues -- 3.71794 3.90286 4.18577 4.21584 4.40212 Alpha virt. eigenvalues -- 5.04683 5.36600 5.74514 6.87192 6.95515 Alpha virt. eigenvalues -- 7.00814 7.14268 7.30700 7.90668 17.32603 Alpha virt. eigenvalues -- 17.37444 17.55987 23.85936 23.92039 49.92730 Alpha virt. eigenvalues -- 189.06390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105357 0.056625 0.045131 0.000655 -0.010055 -0.023337 2 C 0.056625 5.305022 0.074869 -0.016040 0.377378 0.399759 3 S 0.045131 0.074869 15.849416 0.279833 -0.047475 -0.041630 4 H 0.000655 -0.016040 0.279833 0.650803 -0.006679 0.005467 5 H -0.010055 0.377378 -0.047475 -0.006679 0.575339 -0.034416 6 H -0.023337 0.399759 -0.041630 0.005467 -0.034416 0.575923 7 O 0.179657 -0.045668 0.017017 0.000020 0.002824 -0.002451 8 H -0.002463 -0.006195 0.000615 -0.000014 -0.001538 0.004071 9 H 0.372776 -0.008644 0.002544 -0.001261 0.006806 -0.009858 10 H 0.442923 -0.048067 -0.010752 0.003081 -0.009249 0.007353 7 8 9 10 1 C 0.179657 -0.002463 0.372776 0.442923 2 C -0.045668 -0.006195 -0.008644 -0.048067 3 S 0.017017 0.000615 0.002544 -0.010752 4 H 0.000020 -0.000014 -0.001261 0.003081 5 H 0.002824 -0.001538 0.006806 -0.009249 6 H -0.002451 0.004071 -0.009858 0.007353 7 O 8.109169 0.252059 -0.036722 -0.057825 8 H 0.252059 0.498546 -0.012230 0.011050 9 H -0.036722 -0.012230 0.605405 -0.042148 10 H -0.057825 0.011050 -0.042148 0.589432 Mulliken charges: 1 1 C -0.167268 2 C -0.089038 3 S -0.169568 4 H 0.084135 5 H 0.147066 6 H 0.119118 7 O -0.418080 8 H 0.256099 9 H 0.123335 10 H 0.114201 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070267 2 C 0.177147 3 S -0.085433 7 O -0.161981 APT charges: 1 1 C 0.498935 2 C 0.126124 3 S -0.124020 4 H 0.018778 5 H -0.028158 6 H -0.016960 7 O -0.654861 8 H 0.247523 9 H -0.046051 10 H -0.021310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431574 2 C 0.081007 3 S -0.105242 7 O -0.407338 Electronic spatial extent (au): = 525.3079 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3220 Y= 0.4274 Z= -0.5430 Tot= 0.7624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4113 YY= -32.0948 ZZ= -31.5371 XY= 3.2351 XZ= -4.9912 YZ= -2.8030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0635 YY= 2.2529 ZZ= 2.8106 XY= 3.2351 XZ= -4.9912 YZ= -2.8030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2364 YYY= 1.0512 ZZZ= 0.5792 XYY= 5.0527 XXY= 2.2243 XXZ= -8.2298 XZZ= 4.6603 YZZ= 0.6137 YYZ= 0.3688 XYZ= 0.3363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3829 YYYY= -87.8326 ZZZZ= -57.8295 XXXY= 34.9318 XXXZ= -30.0080 YYYX= 3.2702 YYYZ= -4.9316 ZZZX= -5.4285 ZZZY= -3.1842 XXYY= -103.2606 XXZZ= -97.3724 YYZZ= -22.0219 XXYZ= -12.8625 YYXZ= -3.1846 ZZXY= 1.7527 N-N= 1.621183120483D+02 E-N=-1.634134177566D+03 KE= 5.521067069324D+02 Exact polarizability: 63.454 2.713 47.412 -0.741 0.215 44.173 Approx polarizability: 81.756 6.263 69.193 -0.144 -2.681 67.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000719 0.000003522 -0.000016995 2 6 0.000000047 0.000004121 -0.000017007 3 16 -0.000000816 -0.000006241 0.000018601 4 1 0.000001494 0.000000716 0.000001468 5 1 0.000000454 0.000000809 -0.000002091 6 1 -0.000001320 -0.000000456 -0.000001909 7 8 -0.000002305 -0.000004932 0.000018960 8 1 0.000000468 0.000000190 0.000003412 9 1 0.000001790 0.000001966 -0.000001227 10 1 -0.000000531 0.000000307 -0.000003210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018960 RMS 0.000006903 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1185985470 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000046 0.000067 -0.000088 Rot= 1.000000 -0.000029 -0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313376292 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31390002D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85167 -19.13719 -10.23021 -10.21085 -7.93796 Alpha occ. eigenvalues -- -5.90185 -5.89840 -5.89174 -1.03659 -0.80581 Alpha occ. eigenvalues -- -0.70355 -0.62651 -0.52803 -0.48014 -0.45086 Alpha occ. eigenvalues -- -0.42177 -0.38656 -0.36318 -0.33723 -0.29640 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01470 0.00001 0.01814 0.02536 0.03652 Alpha virt. eigenvalues -- 0.05040 0.06785 0.07010 0.07495 0.07928 Alpha virt. eigenvalues -- 0.09606 0.10611 0.12333 0.13002 0.15486 Alpha virt. eigenvalues -- 0.15888 0.18545 0.18667 0.20722 0.22257 Alpha virt. eigenvalues -- 0.23130 0.25793 0.26050 0.28221 0.28644 Alpha virt. eigenvalues -- 0.31126 0.33500 0.33730 0.35059 0.38618 Alpha virt. eigenvalues -- 0.39348 0.41341 0.42972 0.45549 0.47004 Alpha virt. eigenvalues -- 0.50532 0.52615 0.56875 0.57984 0.60208 Alpha virt. eigenvalues -- 0.62334 0.65276 0.67137 0.69052 0.72159 Alpha virt. eigenvalues -- 0.77069 0.80834 0.82458 0.84785 0.90418 Alpha virt. eigenvalues -- 0.90968 0.96113 0.99064 1.05806 1.08182 Alpha virt. eigenvalues -- 1.09524 1.18136 1.20526 1.26287 1.26579 Alpha virt. eigenvalues -- 1.33028 1.37595 1.44056 1.47009 1.49340 Alpha virt. eigenvalues -- 1.53896 1.59475 1.66121 1.69806 1.71317 Alpha virt. eigenvalues -- 1.73229 1.78053 1.80821 1.89305 1.92556 Alpha virt. eigenvalues -- 1.99938 2.02825 2.04543 2.10823 2.14321 Alpha virt. eigenvalues -- 2.15296 2.19397 2.23457 2.24597 2.27657 Alpha virt. eigenvalues -- 2.29216 2.31755 2.36147 2.37645 2.40092 Alpha virt. eigenvalues -- 2.47338 2.52405 2.60178 2.67411 2.72466 Alpha virt. eigenvalues -- 2.75284 2.77769 2.78531 2.92804 3.12574 Alpha virt. eigenvalues -- 3.21798 3.24953 3.30577 3.33030 3.41959 Alpha virt. eigenvalues -- 3.44401 3.46929 3.48710 3.52688 3.56952 Alpha virt. eigenvalues -- 3.71801 3.90290 4.18579 4.21586 4.40207 Alpha virt. eigenvalues -- 5.04684 5.36586 5.74522 6.87196 6.95514 Alpha virt. eigenvalues -- 7.00807 7.14273 7.30698 7.90667 17.32604 Alpha virt. eigenvalues -- 17.37445 17.55987 23.85934 23.92039 49.92730 Alpha virt. eigenvalues -- 189.06389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105060 0.056578 0.045129 0.000606 -0.010237 -0.023180 2 C 0.056578 5.305342 0.074887 -0.016117 0.377620 0.399542 3 S 0.045129 0.074887 15.849208 0.279947 -0.047513 -0.041570 4 H 0.000606 -0.016117 0.279947 0.650782 -0.006688 0.005467 5 H -0.010237 0.377620 -0.047513 -0.006688 0.575264 -0.034429 6 H -0.023180 0.399542 -0.041570 0.005467 -0.034429 0.575917 7 O 0.179490 -0.045423 0.016961 0.000017 0.002779 -0.002401 8 H -0.002388 -0.006258 0.000672 -0.000014 -0.001548 0.004038 9 H 0.372644 -0.008345 0.002535 -0.001247 0.006804 -0.009920 10 H 0.443151 -0.048383 -0.010733 0.003109 -0.009201 0.007357 7 8 9 10 1 C 0.179490 -0.002388 0.372644 0.443151 2 C -0.045423 -0.006258 -0.008345 -0.048383 3 S 0.016961 0.000672 0.002535 -0.010733 4 H 0.000017 -0.000014 -0.001247 0.003109 5 H 0.002779 -0.001548 0.006804 -0.009201 6 H -0.002401 0.004038 -0.009920 0.007357 7 O 8.109188 0.252033 -0.036697 -0.057862 8 H 0.252033 0.498557 -0.012218 0.011052 9 H -0.036697 -0.012218 0.605415 -0.042155 10 H -0.057862 0.011052 -0.042155 0.589482 Mulliken charges: 1 1 C -0.166853 2 C -0.089443 3 S -0.169523 4 H 0.084136 5 H 0.147149 6 H 0.119180 7 O -0.418086 8 H 0.256074 9 H 0.123184 10 H 0.114183 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070514 2 C 0.176886 3 S -0.085387 7 O -0.162013 APT charges: 1 1 C 0.498966 2 C 0.126106 3 S -0.124030 4 H 0.018788 5 H -0.028101 6 H -0.016972 7 O -0.654867 8 H 0.247542 9 H -0.046112 10 H -0.021322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431533 2 C 0.081034 3 S -0.105242 7 O -0.407325 Electronic spatial extent (au): = 525.2991 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3270 Y= 0.4332 Z= -0.5460 Tot= 0.7699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3931 YY= -32.0960 ZZ= -31.5445 XY= 3.2445 XZ= -4.9945 YZ= -2.8004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0486 YY= 2.2485 ZZ= 2.8000 XY= 3.2445 XZ= -4.9945 YZ= -2.8004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3364 YYY= 1.0491 ZZZ= 0.5946 XYY= 5.0727 XXY= 2.2790 XXZ= -8.2253 XZZ= 4.6147 YZZ= 0.6037 YYZ= 0.3774 XYZ= 0.3527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0761 YYYY= -87.8369 ZZZZ= -57.8289 XXXY= 35.0337 XXXZ= -30.0086 YYYX= 3.2663 YYYZ= -4.9293 ZZZX= -5.3912 ZZZY= -3.1793 XXYY= -103.2478 XXZZ= -97.4342 YYZZ= -22.0271 XXYZ= -12.8381 YYXZ= -3.1715 ZZXY= 1.7432 N-N= 1.621185985470D+02 E-N=-1.634134938134D+03 KE= 5.521067079271D+02 Exact polarizability: 63.457 2.716 47.414 -0.748 0.216 44.170 Approx polarizability: 81.758 6.264 69.190 -0.155 -2.684 67.159 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000712 -0.000004107 0.000016873 2 6 -0.000000632 -0.000004074 0.000016916 3 16 0.000001233 0.000004577 -0.000017291 4 1 -0.000000656 -0.000001210 -0.000001419 5 1 -0.000001047 -0.000000854 0.000001410 6 1 0.000000134 -0.000000363 0.000001913 7 8 0.000000987 0.000006949 -0.000022067 8 1 -0.000002003 -0.000001168 -0.000001640 9 1 -0.000000855 -0.000001347 0.000003188 10 1 0.000002127 0.000001596 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022067 RMS 0.000007087 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1099760061 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000068 0.000140 0.000128 Rot= 1.000000 0.000061 -0.000007 0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313376108 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31429374D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.52D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.93D-02 5.13D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.42D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.31D-10 3.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.25D-16 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85169 -19.13718 -10.23018 -10.21086 -7.93798 Alpha occ. eigenvalues -- -5.90186 -5.89841 -5.89175 -1.03657 -0.80578 Alpha occ. eigenvalues -- -0.70358 -0.62649 -0.52799 -0.48014 -0.45085 Alpha occ. eigenvalues -- -0.42183 -0.38648 -0.36325 -0.33716 -0.29642 Alpha occ. eigenvalues -- -0.24924 Alpha virt. eigenvalues -- -0.01471 -0.00000 0.01816 0.02539 0.03652 Alpha virt. eigenvalues -- 0.05030 0.06783 0.07013 0.07496 0.07923 Alpha virt. eigenvalues -- 0.09610 0.10603 0.12341 0.13041 0.15471 Alpha virt. eigenvalues -- 0.15878 0.18552 0.18679 0.20724 0.22261 Alpha virt. eigenvalues -- 0.23142 0.25783 0.26039 0.28222 0.28641 Alpha virt. eigenvalues -- 0.31130 0.33504 0.33728 0.35051 0.38597 Alpha virt. eigenvalues -- 0.39348 0.41341 0.42987 0.45547 0.46998 Alpha virt. eigenvalues -- 0.50521 0.52617 0.56878 0.57997 0.60202 Alpha virt. eigenvalues -- 0.62329 0.65274 0.67145 0.69054 0.72150 Alpha virt. eigenvalues -- 0.77070 0.80823 0.82452 0.84773 0.90406 Alpha virt. eigenvalues -- 0.90976 0.96111 0.99075 1.05807 1.08179 Alpha virt. eigenvalues -- 1.09530 1.18133 1.20515 1.26298 1.26588 Alpha virt. eigenvalues -- 1.33069 1.37599 1.44066 1.47000 1.49348 Alpha virt. eigenvalues -- 1.53866 1.59476 1.66132 1.69797 1.71309 Alpha virt. eigenvalues -- 1.73239 1.78040 1.80802 1.89262 1.92555 Alpha virt. eigenvalues -- 1.99944 2.02879 2.04572 2.10823 2.14309 Alpha virt. eigenvalues -- 2.15297 2.19399 2.23472 2.24576 2.27647 Alpha virt. eigenvalues -- 2.29201 2.31761 2.36157 2.37624 2.40071 Alpha virt. eigenvalues -- 2.47333 2.52432 2.60164 2.67405 2.72487 Alpha virt. eigenvalues -- 2.75292 2.77759 2.78540 2.92803 3.12579 Alpha virt. eigenvalues -- 3.21833 3.24905 3.30585 3.33042 3.41949 Alpha virt. eigenvalues -- 3.44396 3.46936 3.48685 3.52713 3.56960 Alpha virt. eigenvalues -- 3.71790 3.90292 4.18578 4.21584 4.40208 Alpha virt. eigenvalues -- 5.04683 5.36598 5.74511 6.87195 6.95522 Alpha virt. eigenvalues -- 7.00809 7.14273 7.30700 7.90650 17.32608 Alpha virt. eigenvalues -- 17.37439 17.55983 23.85935 23.92043 49.92731 Alpha virt. eigenvalues -- 189.06367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106468 0.057137 0.043770 0.000387 -0.010547 -0.023176 2 C 0.057137 5.302912 0.075910 -0.015735 0.378127 0.399445 3 S 0.043770 0.075910 15.849543 0.279966 -0.047447 -0.041630 4 H 0.000387 -0.015735 0.279966 0.650620 -0.006752 0.005465 5 H -0.010547 0.378127 -0.047447 -0.006752 0.574987 -0.034312 6 H -0.023176 0.399445 -0.041630 0.005465 -0.034312 0.575910 7 O 0.179210 -0.044952 0.016937 0.000012 0.002760 -0.002403 8 H -0.002525 -0.006219 0.000677 -0.000014 -0.001542 0.004056 9 H 0.372314 -0.008211 0.002592 -0.001239 0.006810 -0.009900 10 H 0.443068 -0.048245 -0.010648 0.003064 -0.009211 0.007353 7 8 9 10 1 C 0.179210 -0.002525 0.372314 0.443068 2 C -0.044952 -0.006219 -0.008211 -0.048245 3 S 0.016937 0.000677 0.002592 -0.010648 4 H 0.000012 -0.000014 -0.001239 0.003064 5 H 0.002760 -0.001542 0.006810 -0.009211 6 H -0.002403 0.004056 -0.009900 0.007353 7 O 8.109094 0.251990 -0.036732 -0.057848 8 H 0.251990 0.498657 -0.012197 0.011052 9 H -0.036732 -0.012197 0.605531 -0.042135 10 H -0.057848 0.011052 -0.042135 0.589316 Mulliken charges: 1 1 C -0.166106 2 C -0.090169 3 S -0.169670 4 H 0.084227 5 H 0.147126 6 H 0.119192 7 O -0.418068 8 H 0.256065 9 H 0.123166 10 H 0.114237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071297 2 C 0.176149 3 S -0.085443 7 O -0.162003 APT charges: 1 1 C 0.498767 2 C 0.126456 3 S -0.124117 4 H 0.018775 5 H -0.028079 6 H -0.017087 7 O -0.654852 8 H 0.247512 9 H -0.046148 10 H -0.021228 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431391 2 C 0.081291 3 S -0.105342 7 O -0.407340 Electronic spatial extent (au): = 525.3957 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3206 Y= 0.4347 Z= -0.5391 Tot= 0.7631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4023 YY= -32.1124 ZZ= -31.5236 XY= 3.2427 XZ= -5.0002 YZ= -2.7980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0562 YY= 2.2337 ZZ= 2.8225 XY= 3.2427 XZ= -5.0002 YZ= -2.7980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2240 YYY= 1.0598 ZZZ= 0.5918 XYY= 5.1181 XXY= 2.2528 XXZ= -8.1707 XZZ= 4.5901 YZZ= 0.6033 YYZ= 0.3662 XYZ= 0.3339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4342 YYYY= -87.8240 ZZZZ= -57.8116 XXXY= 35.0486 XXXZ= -30.0267 YYYX= 3.2687 YYYZ= -4.9304 ZZZX= -5.4063 ZZZY= -3.1913 XXYY= -103.3064 XXZZ= -97.3785 YYZZ= -22.0283 XXYZ= -12.8522 YYXZ= -3.1742 ZZXY= 1.7600 N-N= 1.621099760061D+02 E-N=-1.634117662979D+03 KE= 5.521065625003D+02 Exact polarizability: 63.464 2.712 47.414 -0.747 0.216 44.161 Approx polarizability: 81.765 6.267 69.163 -0.159 -2.675 67.161 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013341 0.000011837 0.000008728 2 6 -0.000003519 0.000024607 -0.000010366 3 16 0.000013733 -0.000010794 0.000027807 4 1 0.000012139 -0.000011520 -0.000025408 5 1 -0.000000029 0.000003423 -0.000001825 6 1 -0.000001269 0.000000228 -0.000002560 7 8 -0.000005925 -0.000013501 0.000001294 8 1 0.000001623 -0.000006525 -0.000001497 9 1 -0.000001513 -0.000000499 0.000001680 10 1 -0.000001901 0.000002744 0.000002146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027807 RMS 0.000010700 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1267747069 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000068 -0.000140 -0.000128 Rot= 1.000000 -0.000061 0.000007 -0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313376116 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31350939D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.46D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.89D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.30D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85166 -19.13721 -10.23025 -10.21084 -7.93795 Alpha occ. eigenvalues -- -5.90184 -5.89839 -5.89173 -1.03662 -0.80584 Alpha occ. eigenvalues -- -0.70353 -0.62652 -0.52806 -0.48019 -0.45084 Alpha occ. eigenvalues -- -0.42170 -0.38659 -0.36324 -0.33725 -0.29639 Alpha occ. eigenvalues -- -0.24921 Alpha virt. eigenvalues -- -0.01467 -0.00001 0.01811 0.02533 0.03655 Alpha virt. eigenvalues -- 0.05049 0.06784 0.07009 0.07490 0.07929 Alpha virt. eigenvalues -- 0.09604 0.10623 0.12330 0.12964 0.15485 Alpha virt. eigenvalues -- 0.15891 0.18543 0.18665 0.20723 0.22254 Alpha virt. eigenvalues -- 0.23126 0.25783 0.26064 0.28223 0.28646 Alpha virt. eigenvalues -- 0.31124 0.33497 0.33726 0.35065 0.38645 Alpha virt. eigenvalues -- 0.39340 0.41343 0.42942 0.45563 0.47030 Alpha virt. eigenvalues -- 0.50535 0.52611 0.56875 0.57983 0.60189 Alpha virt. eigenvalues -- 0.62326 0.65284 0.67136 0.69049 0.72186 Alpha virt. eigenvalues -- 0.77075 0.80823 0.82458 0.84798 0.90449 Alpha virt. eigenvalues -- 0.90919 0.96104 0.99056 1.05806 1.08190 Alpha virt. eigenvalues -- 1.09530 1.18133 1.20550 1.26278 1.26570 Alpha virt. eigenvalues -- 1.33007 1.37577 1.44049 1.47020 1.49316 Alpha virt. eigenvalues -- 1.53928 1.59469 1.66112 1.69813 1.71313 Alpha virt. eigenvalues -- 1.73227 1.78058 1.80826 1.89348 1.92562 Alpha virt. eigenvalues -- 1.99961 2.02778 2.04504 2.10816 2.14338 Alpha virt. eigenvalues -- 2.15301 2.19376 2.23435 2.24622 2.27665 Alpha virt. eigenvalues -- 2.29223 2.31747 2.36149 2.37678 2.40102 Alpha virt. eigenvalues -- 2.47317 2.52398 2.60189 2.67425 2.72462 Alpha virt. eigenvalues -- 2.75274 2.77782 2.78539 2.92786 3.12568 Alpha virt. eigenvalues -- 3.21807 3.24967 3.30570 3.32989 3.41961 Alpha virt. eigenvalues -- 3.44430 3.46895 3.48700 3.52685 3.56967 Alpha virt. eigenvalues -- 3.71805 3.90284 4.18579 4.21586 4.40211 Alpha virt. eigenvalues -- 5.04684 5.36589 5.74525 6.87194 6.95506 Alpha virt. eigenvalues -- 7.00812 7.14268 7.30698 7.90683 17.32600 Alpha virt. eigenvalues -- 17.37449 17.55990 23.85936 23.92036 49.92729 Alpha virt. eigenvalues -- 189.06409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103909 0.056119 0.046492 0.000871 -0.009750 -0.023354 2 C 0.056119 5.307385 0.073837 -0.016419 0.376875 0.399872 3 S 0.046492 0.073837 15.849098 0.279818 -0.047538 -0.041573 4 H 0.000871 -0.016419 0.279818 0.650953 -0.006615 0.005469 5 H -0.009750 0.376875 -0.047538 -0.006615 0.575617 -0.034536 6 H -0.023354 0.399872 -0.041573 0.005469 -0.034536 0.575933 7 O 0.179938 -0.046139 0.017041 0.000025 0.002844 -0.002450 8 H -0.002330 -0.006232 0.000610 -0.000014 -0.001544 0.004053 9 H 0.373119 -0.008790 0.002487 -0.001269 0.006799 -0.009879 10 H 0.442997 -0.048197 -0.010836 0.003126 -0.009239 0.007358 7 8 9 10 1 C 0.179938 -0.002330 0.373119 0.442997 2 C -0.046139 -0.006232 -0.008790 -0.048197 3 S 0.017041 0.000610 0.002487 -0.010836 4 H 0.000025 -0.000014 -0.001269 0.003126 5 H 0.002844 -0.001544 0.006799 -0.009239 6 H -0.002450 0.004053 -0.009879 0.007358 7 O 8.109262 0.252102 -0.036687 -0.057839 8 H 0.252102 0.498447 -0.012252 0.011051 9 H -0.036687 -0.012252 0.605288 -0.042169 10 H -0.057839 0.011051 -0.042169 0.589600 Mulliken charges: 1 1 C -0.168011 2 C -0.088311 3 S -0.169435 4 H 0.084054 5 H 0.147087 6 H 0.119107 7 O -0.418097 8 H 0.256108 9 H 0.123351 10 H 0.114147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069487 2 C 0.177883 3 S -0.085381 7 O -0.161989 APT charges: 1 1 C 0.499136 2 C 0.125769 3 S -0.123925 4 H 0.018787 5 H -0.028178 6 H -0.016848 7 O -0.654876 8 H 0.247554 9 H -0.046015 10 H -0.021403 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431718 2 C 0.080743 3 S -0.105139 7 O -0.407322 Electronic spatial extent (au): = 525.2116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3284 Y= 0.4259 Z= -0.5499 Tot= 0.7692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4021 YY= -32.0784 ZZ= -31.5581 XY= 3.2367 XZ= -4.9854 YZ= -2.8050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0559 YY= 2.2678 ZZ= 2.7881 XY= 3.2367 XZ= -4.9854 YZ= -2.8050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3489 YYY= 1.0405 ZZZ= 0.5820 XYY= 5.0074 XXY= 2.2509 XXZ= -8.2843 XZZ= 4.6850 YZZ= 0.6141 YYZ= 0.3799 XYZ= 0.3546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0244 YYYY= -87.8458 ZZZZ= -57.8469 XXXY= 34.9153 XXXZ= -29.9904 YYYX= 3.2677 YYYZ= -4.9304 ZZZX= -5.4133 ZZZY= -3.1719 XXYY= -103.2022 XXZZ= -97.4283 YYZZ= -22.0210 XXYZ= -12.8475 YYXZ= -3.1817 ZZXY= 1.7357 N-N= 1.621267747069D+02 E-N=-1.634151079070D+03 KE= 5.521067981990D+02 Exact polarizability: 63.447 2.716 47.412 -0.743 0.215 44.182 Approx polarizability: 81.750 6.260 69.221 -0.140 -2.691 67.157 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013621 -0.000011502 -0.000008593 2 6 0.000003396 -0.000024107 0.000009940 3 16 -0.000013821 -0.000008343 -0.000004320 4 1 -0.000011719 0.000027668 0.000003527 5 1 -0.000000423 -0.000003644 0.000001316 6 1 0.000000697 -0.000000883 0.000002416 7 8 0.000006638 0.000017152 -0.000005034 8 1 -0.000003180 0.000005077 0.000004030 9 1 0.000001916 0.000000501 -0.000001337 10 1 0.000002875 -0.000001918 -0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027668 RMS 0.000009552 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1293778451 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000080 0.000113 0.000063 Rot= 1.000000 0.000042 -0.000011 0.000020 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313375999 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31399523D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.26D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.36D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85167 -19.13716 -10.23017 -10.21085 -7.93796 Alpha occ. eigenvalues -- -5.90185 -5.89840 -5.89174 -1.03657 -0.80585 Alpha occ. eigenvalues -- -0.70350 -0.62649 -0.52805 -0.48016 -0.45078 Alpha occ. eigenvalues -- -0.42186 -0.38654 -0.36315 -0.33718 -0.29640 Alpha occ. eigenvalues -- -0.24923 Alpha virt. eigenvalues -- -0.01471 0.00001 0.01813 0.02537 0.03654 Alpha virt. eigenvalues -- 0.05037 0.06786 0.07012 0.07498 0.07925 Alpha virt. eigenvalues -- 0.09607 0.10605 0.12341 0.13018 0.15481 Alpha virt. eigenvalues -- 0.15883 0.18548 0.18683 0.20727 0.22265 Alpha virt. eigenvalues -- 0.23137 0.25789 0.26057 0.28217 0.28646 Alpha virt. eigenvalues -- 0.31128 0.33495 0.33720 0.35056 0.38605 Alpha virt. eigenvalues -- 0.39357 0.41348 0.42982 0.45552 0.47005 Alpha virt. eigenvalues -- 0.50525 0.52619 0.56871 0.57994 0.60212 Alpha virt. eigenvalues -- 0.62333 0.65283 0.67157 0.69049 0.72167 Alpha virt. eigenvalues -- 0.77077 0.80809 0.82453 0.84798 0.90429 Alpha virt. eigenvalues -- 0.90968 0.96117 0.99060 1.05810 1.08202 Alpha virt. eigenvalues -- 1.09530 1.18121 1.20556 1.26280 1.26553 Alpha virt. eigenvalues -- 1.33045 1.37577 1.44054 1.47006 1.49335 Alpha virt. eigenvalues -- 1.53902 1.59478 1.66103 1.69801 1.71313 Alpha virt. eigenvalues -- 1.73226 1.78091 1.80814 1.89302 1.92555 Alpha virt. eigenvalues -- 1.99974 2.02849 2.04530 2.10806 2.14328 Alpha virt. eigenvalues -- 2.15296 2.19405 2.23477 2.24604 2.27647 Alpha virt. eigenvalues -- 2.29215 2.31750 2.36170 2.37660 2.40082 Alpha virt. eigenvalues -- 2.47325 2.52447 2.60192 2.67434 2.72482 Alpha virt. eigenvalues -- 2.75304 2.77776 2.78540 2.92794 3.12568 Alpha virt. eigenvalues -- 3.21819 3.24918 3.30557 3.33024 3.41973 Alpha virt. eigenvalues -- 3.44418 3.46947 3.48681 3.52703 3.56971 Alpha virt. eigenvalues -- 3.71798 3.90276 4.18575 4.21586 4.40208 Alpha virt. eigenvalues -- 5.04674 5.36595 5.74528 6.87196 6.95512 Alpha virt. eigenvalues -- 7.00817 7.14276 7.30700 7.90677 17.32609 Alpha virt. eigenvalues -- 17.37443 17.55992 23.85939 23.92048 49.92732 Alpha virt. eigenvalues -- 189.06403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103792 0.057953 0.045025 0.000556 -0.010474 -0.023132 2 C 0.057953 5.304097 0.074909 -0.015914 0.377867 0.399570 3 S 0.045025 0.074909 15.849030 0.279881 -0.047318 -0.041594 4 H 0.000556 -0.015914 0.279881 0.650729 -0.006723 0.005462 5 H -0.010474 0.377867 -0.047318 -0.006723 0.575099 -0.034374 6 H -0.023132 0.399570 -0.041594 0.005462 -0.034374 0.575738 7 O 0.179385 -0.045423 0.016976 0.000016 0.002793 -0.002394 8 H -0.002267 -0.006323 0.000630 -0.000014 -0.001533 0.004025 9 H 0.372735 -0.008494 0.002485 -0.001253 0.006806 -0.009890 10 H 0.443209 -0.048373 -0.010753 0.003087 -0.009212 0.007349 7 8 9 10 1 C 0.179385 -0.002267 0.372735 0.443209 2 C -0.045423 -0.006323 -0.008494 -0.048373 3 S 0.016976 0.000630 0.002485 -0.010753 4 H 0.000016 -0.000014 -0.001253 0.003087 5 H 0.002793 -0.001533 0.006806 -0.009212 6 H -0.002394 0.004025 -0.009890 0.007349 7 O 8.109393 0.252096 -0.036746 -0.057874 8 H 0.252096 0.498451 -0.012237 0.011046 9 H -0.036746 -0.012237 0.605407 -0.042116 10 H -0.057874 0.011046 -0.042116 0.589407 Mulliken charges: 1 1 C -0.166782 2 C -0.089869 3 S -0.169271 4 H 0.084173 5 H 0.147069 6 H 0.119240 7 O -0.418223 8 H 0.256128 9 H 0.123305 10 H 0.114230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070753 2 C 0.176440 3 S -0.085098 7 O -0.162095 APT charges: 1 1 C 0.499087 2 C 0.125951 3 S -0.123963 4 H 0.018814 5 H -0.028079 6 H -0.016930 7 O -0.655000 8 H 0.247508 9 H -0.046058 10 H -0.021330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431699 2 C 0.080942 3 S -0.105149 7 O -0.407492 Electronic spatial extent (au): = 525.1793 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3240 Y= 0.4332 Z= -0.5435 Tot= 0.7668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3956 YY= -32.1078 ZZ= -31.5280 XY= 3.2396 XZ= -5.0005 YZ= -2.7966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0518 YY= 2.2360 ZZ= 2.8158 XY= 3.2396 XZ= -5.0005 YZ= -2.7966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3325 YYY= 1.0494 ZZZ= 0.5851 XYY= 5.0606 XXY= 2.2432 XXZ= -8.2366 XZZ= 4.6251 YZZ= 0.6063 YYZ= 0.3741 XYZ= 0.3426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.9218 YYYY= -87.8584 ZZZZ= -57.8204 XXXY= 34.9915 XXXZ= -30.0729 YYYX= 3.2409 YYYZ= -4.9329 ZZZX= -5.4141 ZZZY= -3.1903 XXYY= -103.2813 XXZZ= -97.3195 YYZZ= -22.0323 XXYZ= -12.8326 YYXZ= -3.1698 ZZXY= 1.7498 N-N= 1.621293778451D+02 E-N=-1.634157064284D+03 KE= 5.521069762376D+02 Exact polarizability: 63.449 2.715 47.410 -0.746 0.216 44.165 Approx polarizability: 81.748 6.270 69.178 -0.152 -2.677 67.162 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036844 -0.000045617 -0.000003364 2 6 0.000012720 -0.000063051 -0.000027933 3 16 -0.000068259 0.000073235 0.000031142 4 1 0.000001677 -0.000009628 -0.000011243 5 1 0.000003102 -0.000003525 -0.000003805 6 1 0.000001513 -0.000007069 -0.000003899 7 8 0.000004047 0.000055931 0.000013686 8 1 -0.000004880 0.000007791 0.000003804 9 1 0.000006814 -0.000005556 0.000000484 10 1 0.000006421 -0.000002511 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073235 RMS 0.000027835 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1075504095 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000080 -0.000113 -0.000063 Rot= 1.000000 -0.000042 0.000011 -0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313376011 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31379662D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.33D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-16 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85168 -19.13722 -10.23026 -10.21085 -7.93797 Alpha occ. eigenvalues -- -5.90186 -5.89841 -5.89175 -1.03662 -0.80577 Alpha occ. eigenvalues -- -0.70360 -0.62653 -0.52801 -0.48017 -0.45091 Alpha occ. eigenvalues -- -0.42167 -0.38653 -0.36334 -0.33723 -0.29641 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01466 -0.00002 0.01814 0.02535 0.03652 Alpha virt. eigenvalues -- 0.05042 0.06781 0.07009 0.07488 0.07927 Alpha virt. eigenvalues -- 0.09608 0.10621 0.12330 0.12986 0.15474 Alpha virt. eigenvalues -- 0.15886 0.18546 0.18661 0.20720 0.22251 Alpha virt. eigenvalues -- 0.23130 0.25778 0.26045 0.28228 0.28642 Alpha virt. eigenvalues -- 0.31126 0.33506 0.33734 0.35060 0.38639 Alpha virt. eigenvalues -- 0.39329 0.41336 0.42948 0.45558 0.47023 Alpha virt. eigenvalues -- 0.50531 0.52609 0.56882 0.57986 0.60179 Alpha virt. eigenvalues -- 0.62323 0.65276 0.67123 0.69054 0.72170 Alpha virt. eigenvalues -- 0.77068 0.80838 0.82457 0.84773 0.90426 Alpha virt. eigenvalues -- 0.90928 0.96099 0.99071 1.05803 1.08168 Alpha virt. eigenvalues -- 1.09531 1.18145 1.20508 1.26288 1.26613 Alpha virt. eigenvalues -- 1.33032 1.37599 1.44060 1.47015 1.49329 Alpha virt. eigenvalues -- 1.53892 1.59468 1.66142 1.69809 1.71309 Alpha virt. eigenvalues -- 1.73240 1.78007 1.80815 1.89307 1.92563 Alpha virt. eigenvalues -- 1.99932 2.02809 2.04547 2.10834 2.14321 Alpha virt. eigenvalues -- 2.15300 2.19370 2.23432 2.24595 2.27665 Alpha virt. eigenvalues -- 2.29209 2.31758 2.36136 2.37642 2.40091 Alpha virt. eigenvalues -- 2.47324 2.52382 2.60162 2.67396 2.72468 Alpha virt. eigenvalues -- 2.75265 2.77765 2.78538 2.92796 3.12578 Alpha virt. eigenvalues -- 3.21821 3.24954 3.30598 3.33006 3.41938 Alpha virt. eigenvalues -- 3.44408 3.46885 3.48703 3.52695 3.56956 Alpha virt. eigenvalues -- 3.71798 3.90300 4.18581 4.21584 4.40212 Alpha virt. eigenvalues -- 5.04692 5.36591 5.74508 6.87193 6.95516 Alpha virt. eigenvalues -- 7.00804 7.14266 7.30698 7.90657 17.32599 Alpha virt. eigenvalues -- 17.37445 17.55982 23.85932 23.92031 49.92728 Alpha virt. eigenvalues -- 189.06375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106612 0.055263 0.045233 0.000705 -0.009821 -0.023386 2 C 0.055263 5.306252 0.074846 -0.016243 0.377134 0.399732 3 S 0.045233 0.074846 15.849598 0.279901 -0.047670 -0.041606 4 H 0.000705 -0.016243 0.279901 0.650854 -0.006644 0.005472 5 H -0.009821 0.377134 -0.047670 -0.006644 0.575504 -0.034473 6 H -0.023386 0.399732 -0.041606 0.005472 -0.034473 0.576104 7 O 0.179762 -0.045668 0.017002 0.000021 0.002810 -0.002458 8 H -0.002583 -0.006130 0.000657 -0.000014 -0.001553 0.004084 9 H 0.372687 -0.008495 0.002594 -0.001255 0.006804 -0.009889 10 H 0.442865 -0.048078 -0.010732 0.003103 -0.009238 0.007362 7 8 9 10 1 C 0.179762 -0.002583 0.372687 0.442865 2 C -0.045668 -0.006130 -0.008495 -0.048078 3 S 0.017002 0.000657 0.002594 -0.010732 4 H 0.000021 -0.000014 -0.001255 0.003103 5 H 0.002810 -0.001553 0.006804 -0.009238 6 H -0.002458 0.004084 -0.009889 0.007362 7 O 8.108965 0.251996 -0.036673 -0.057813 8 H 0.251996 0.498652 -0.012211 0.011057 9 H -0.036673 -0.012211 0.605413 -0.042188 10 H -0.057813 0.011057 -0.042188 0.589507 Mulliken charges: 1 1 C -0.167337 2 C -0.088613 3 S -0.169824 4 H 0.084100 5 H 0.147146 6 H 0.119058 7 O -0.417943 8 H 0.256045 9 H 0.123213 10 H 0.114154 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070030 2 C 0.177592 3 S -0.085724 7 O -0.161898 APT charges: 1 1 C 0.498816 2 C 0.126279 3 S -0.124086 4 H 0.018751 5 H -0.028179 6 H -0.017002 7 O -0.654730 8 H 0.247558 9 H -0.046105 10 H -0.021302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431410 2 C 0.081097 3 S -0.105335 7 O -0.407172 Electronic spatial extent (au): = 525.4277 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3251 Y= 0.4274 Z= -0.5454 Tot= 0.7654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4088 YY= -32.0830 ZZ= -31.5537 XY= 3.2400 XZ= -4.9851 YZ= -2.8067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0603 YY= 2.2655 ZZ= 2.7948 XY= 3.2400 XZ= -4.9851 YZ= -2.8067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2404 YYY= 1.0509 ZZZ= 0.5887 XYY= 5.0648 XXY= 2.2600 XXZ= -8.2185 XZZ= 4.6499 YZZ= 0.6110 YYZ= 0.3720 XYZ= 0.3463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.5373 YYYY= -87.8112 ZZZZ= -57.8377 XXXY= 34.9736 XXXZ= -29.9441 YYYX= 3.2957 YYYZ= -4.9282 ZZZX= -5.4055 ZZZY= -3.1732 XXYY= -103.2269 XXZZ= -97.4872 YYZZ= -22.0167 XXYZ= -12.8679 YYXZ= -3.1863 ZZXY= 1.7460 N-N= 1.621075504095D+02 E-N=-1.634112082964D+03 KE= 5.521064374136D+02 Exact polarizability: 63.461 2.713 47.416 -0.743 0.215 44.178 Approx polarizability: 81.767 6.257 69.205 -0.147 -2.688 67.155 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035688 0.000046029 0.000003185 2 6 -0.000013182 0.000063375 0.000027517 3 16 0.000068882 -0.000078370 -0.000025154 4 1 -0.000001530 0.000012051 0.000007141 5 1 -0.000003692 0.000003346 0.000003192 6 1 -0.000002437 0.000006438 0.000003643 7 8 -0.000004343 -0.000053826 -0.000016040 8 1 0.000003471 -0.000008302 -0.000002649 9 1 -0.000006130 0.000005842 0.000000178 10 1 -0.000005351 0.000003415 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078370 RMS 0.000028011 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1307446760 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000092 0.000161 0.000098 Rot= 1.000000 -0.000043 0.000019 -0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313375857 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31356736D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.95D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.35D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.36D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85172 -19.13719 -10.23020 -10.21094 -7.93801 Alpha occ. eigenvalues -- -5.90190 -5.89845 -5.89179 -1.03660 -0.80588 Alpha occ. eigenvalues -- -0.70354 -0.62665 -0.52786 -0.48032 -0.45089 Alpha occ. eigenvalues -- -0.42169 -0.38659 -0.36348 -0.33715 -0.29635 Alpha occ. eigenvalues -- -0.24927 Alpha virt. eigenvalues -- -0.01470 -0.00003 0.01818 0.02533 0.03648 Alpha virt. eigenvalues -- 0.05043 0.06785 0.07006 0.07492 0.07923 Alpha virt. eigenvalues -- 0.09603 0.10616 0.12325 0.13001 0.15464 Alpha virt. eigenvalues -- 0.15881 0.18549 0.18677 0.20729 0.22255 Alpha virt. eigenvalues -- 0.23147 0.25766 0.25990 0.28222 0.28642 Alpha virt. eigenvalues -- 0.31120 0.33496 0.33721 0.35053 0.38622 Alpha virt. eigenvalues -- 0.39341 0.41336 0.42959 0.45557 0.46989 Alpha virt. eigenvalues -- 0.50513 0.52608 0.56892 0.57977 0.60188 Alpha virt. eigenvalues -- 0.62311 0.65290 0.67134 0.69038 0.72151 Alpha virt. eigenvalues -- 0.77067 0.80851 0.82431 0.84787 0.90399 Alpha virt. eigenvalues -- 0.90942 0.96110 0.99100 1.05839 1.08170 Alpha virt. eigenvalues -- 1.09552 1.18148 1.20396 1.26290 1.26558 Alpha virt. eigenvalues -- 1.33059 1.37626 1.44124 1.47008 1.49342 Alpha virt. eigenvalues -- 1.53880 1.59476 1.66083 1.69818 1.71325 Alpha virt. eigenvalues -- 1.73237 1.78054 1.80716 1.89288 1.92471 Alpha virt. eigenvalues -- 1.99847 2.02839 2.04687 2.10867 2.14289 Alpha virt. eigenvalues -- 2.15309 2.19403 2.23468 2.24595 2.27650 Alpha virt. eigenvalues -- 2.29202 2.31765 2.36132 2.37681 2.40078 Alpha virt. eigenvalues -- 2.47351 2.52308 2.60184 2.67347 2.72497 Alpha virt. eigenvalues -- 2.75274 2.77737 2.78529 2.92800 3.12604 Alpha virt. eigenvalues -- 3.21835 3.24915 3.30627 3.33094 3.41935 Alpha virt. eigenvalues -- 3.44415 3.46910 3.48603 3.52732 3.56943 Alpha virt. eigenvalues -- 3.71793 3.90301 4.18574 4.21589 4.40216 Alpha virt. eigenvalues -- 5.04632 5.36646 5.74489 6.87186 6.95573 Alpha virt. eigenvalues -- 7.00783 7.14308 7.30706 7.90676 17.32600 Alpha virt. eigenvalues -- 17.37442 17.55986 23.85925 23.92048 49.92726 Alpha virt. eigenvalues -- 189.06400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106681 0.056547 0.044153 0.000490 -0.010243 -0.023362 2 C 0.056547 5.303666 0.075780 -0.015997 0.377591 0.399755 3 S 0.044153 0.075780 15.849018 0.279963 -0.047472 -0.041568 4 H 0.000490 -0.015997 0.279963 0.650752 -0.006682 0.005469 5 H -0.010243 0.377591 -0.047472 -0.006682 0.575387 -0.034517 6 H -0.023362 0.399755 -0.041568 0.005469 -0.034517 0.576060 7 O 0.179374 -0.044879 0.016943 0.000017 0.002840 -0.002536 8 H -0.002683 -0.006197 0.000700 -0.000013 -0.001553 0.004121 9 H 0.371883 -0.007795 0.002631 -0.001259 0.006798 -0.009918 10 H 0.443251 -0.048260 -0.010842 0.003109 -0.009229 0.007364 7 8 9 10 1 C 0.179374 -0.002683 0.371883 0.443251 2 C -0.044879 -0.006197 -0.007795 -0.048260 3 S 0.016943 0.000700 0.002631 -0.010842 4 H 0.000017 -0.000013 -0.001259 0.003109 5 H 0.002840 -0.001553 0.006798 -0.009229 6 H -0.002536 0.004121 -0.009918 0.007364 7 O 8.109321 0.251635 -0.036897 -0.057861 8 H 0.251635 0.499156 -0.012081 0.011068 9 H -0.036897 -0.012081 0.605675 -0.042267 10 H -0.057861 0.011068 -0.042267 0.589544 Mulliken charges: 1 1 C -0.166090 2 C -0.090212 3 S -0.169305 4 H 0.084151 5 H 0.147082 6 H 0.119131 7 O -0.417956 8 H 0.255847 9 H 0.123231 10 H 0.114122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071263 2 C 0.176001 3 S -0.085155 7 O -0.162109 APT charges: 1 1 C 0.498645 2 C 0.126070 3 S -0.123830 4 H 0.018811 5 H -0.028170 6 H -0.017029 7 O -0.654628 8 H 0.247516 9 H -0.046190 10 H -0.021194 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431260 2 C 0.080870 3 S -0.105018 7 O -0.407112 Electronic spatial extent (au): = 525.1927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3163 Y= 0.4416 Z= -0.5356 Tot= 0.7628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4382 YY= -32.0715 ZZ= -31.5565 XY= 3.2687 XZ= -4.9595 YZ= -2.8072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0828 YY= 2.2839 ZZ= 2.7989 XY= 3.2687 XZ= -4.9595 YZ= -2.8072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1389 YYY= 1.0570 ZZZ= 0.5947 XYY= 5.1107 XXY= 2.3120 XXZ= -8.1346 XZZ= 4.5968 YZZ= 0.6053 YYZ= 0.3676 XYZ= 0.3345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.5867 YYYY= -87.8471 ZZZZ= -57.8300 XXXY= 35.1058 XXXZ= -29.7042 YYYX= 3.3045 YYYZ= -4.9313 ZZZX= -5.3888 ZZZY= -3.1740 XXYY= -103.0954 XXZZ= -97.4927 YYZZ= -22.0197 XXYZ= -12.8619 YYXZ= -3.1958 ZZXY= 1.7381 N-N= 1.621307446760D+02 E-N=-1.634157943596D+03 KE= 5.521069178036D+02 Exact polarizability: 63.444 2.719 47.422 -0.734 0.215 44.168 Approx polarizability: 81.750 6.264 69.221 -0.133 -2.689 67.149 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018677 -0.000002947 -0.000023816 2 6 -0.000000819 -0.000023341 0.000007553 3 16 -0.000044000 0.000010025 0.000005398 4 1 -0.000004236 0.000001948 0.000002081 5 1 0.000000170 -0.000005548 0.000002055 6 1 -0.000000297 0.000000656 0.000003870 7 8 0.000011291 0.000087273 -0.000000273 8 1 0.000013586 -0.000068012 0.000011089 9 1 0.000004894 0.000003122 -0.000003190 10 1 0.000000734 -0.000003177 -0.000004768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087273 RMS 0.000023398 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1058435517 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000092 -0.000161 -0.000098 Rot= 1.000000 0.000043 -0.000019 0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313375848 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31422556D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.86D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.30D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.22D-10 3.87D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.33D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85163 -19.13720 -10.23023 -10.21077 -7.93792 Alpha occ. eigenvalues -- -5.90180 -5.89836 -5.89170 -1.03657 -0.80573 Alpha occ. eigenvalues -- -0.70356 -0.62637 -0.52818 -0.48002 -0.45080 Alpha occ. eigenvalues -- -0.42184 -0.38648 -0.36300 -0.33726 -0.29645 Alpha occ. eigenvalues -- -0.24917 Alpha virt. eigenvalues -- -0.01468 0.00002 0.01809 0.02539 0.03659 Alpha virt. eigenvalues -- 0.05037 0.06782 0.07015 0.07494 0.07929 Alpha virt. eigenvalues -- 0.09612 0.10610 0.12347 0.13002 0.15491 Alpha virt. eigenvalues -- 0.15888 0.18544 0.18668 0.20718 0.22260 Alpha virt. eigenvalues -- 0.23120 0.25797 0.26117 0.28223 0.28645 Alpha virt. eigenvalues -- 0.31134 0.33506 0.33733 0.35063 0.38622 Alpha virt. eigenvalues -- 0.39345 0.41349 0.42972 0.45553 0.47039 Alpha virt. eigenvalues -- 0.50543 0.52618 0.56861 0.58003 0.60202 Alpha virt. eigenvalues -- 0.62344 0.65266 0.67148 0.69065 0.72187 Alpha virt. eigenvalues -- 0.77078 0.80796 0.82479 0.84784 0.90452 Alpha virt. eigenvalues -- 0.90958 0.96107 0.99029 1.05773 1.08196 Alpha virt. eigenvalues -- 1.09515 1.18119 1.20668 1.26287 1.26599 Alpha virt. eigenvalues -- 1.33019 1.37548 1.43993 1.47014 1.49324 Alpha virt. eigenvalues -- 1.53915 1.59469 1.66161 1.69785 1.71301 Alpha virt. eigenvalues -- 1.73229 1.78043 1.80913 1.89321 1.92647 Alpha virt. eigenvalues -- 2.00055 2.02810 2.04397 2.10768 2.14359 Alpha virt. eigenvalues -- 2.15288 2.19372 2.23441 2.24603 2.27662 Alpha virt. eigenvalues -- 2.29221 2.31743 2.36174 2.37622 2.40095 Alpha virt. eigenvalues -- 2.47300 2.52521 2.60166 2.67485 2.72449 Alpha virt. eigenvalues -- 2.75296 2.77804 2.78548 2.92775 3.12540 Alpha virt. eigenvalues -- 3.21805 3.24957 3.30524 3.32939 3.41974 Alpha virt. eigenvalues -- 3.44410 3.46922 3.48784 3.52666 3.56983 Alpha virt. eigenvalues -- 3.71802 3.90274 4.18582 4.21581 4.40203 Alpha virt. eigenvalues -- 5.04733 5.36538 5.74527 6.87201 6.95459 Alpha virt. eigenvalues -- 7.00839 7.14230 7.30695 7.90658 17.32608 Alpha virt. eigenvalues -- 17.37447 17.55988 23.85945 23.92031 49.92729 Alpha virt. eigenvalues -- 189.06379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103627 0.056680 0.046150 0.000773 -0.010065 -0.023143 2 C 0.056680 5.306761 0.073939 -0.016163 0.377419 0.399531 3 S 0.046150 0.073939 15.849600 0.279818 -0.047513 -0.041632 4 H 0.000773 -0.016163 0.279818 0.650834 -0.006685 0.005465 5 H -0.010065 0.377419 -0.047513 -0.006685 0.575216 -0.034329 6 H -0.023143 0.399531 -0.041632 0.005465 -0.034329 0.575780 7 O 0.179780 -0.046237 0.017036 0.000020 0.002766 -0.002316 8 H -0.002136 -0.006285 0.000585 -0.000015 -0.001532 0.003989 9 H 0.373540 -0.009192 0.002447 -0.001249 0.006812 -0.009861 10 H 0.442873 -0.048232 -0.010644 0.003081 -0.009220 0.007347 7 8 9 10 1 C 0.179780 -0.002136 0.373540 0.442873 2 C -0.046237 -0.006285 -0.009192 -0.048232 3 S 0.017036 0.000585 0.002447 -0.010644 4 H 0.000020 -0.000015 -0.001249 0.003081 5 H 0.002766 -0.001532 0.006812 -0.009220 6 H -0.002316 0.003989 -0.009861 0.007347 7 O 8.109074 0.252443 -0.036518 -0.057829 8 H 0.252443 0.497950 -0.012371 0.011032 9 H -0.036518 -0.012371 0.605149 -0.042042 10 H -0.057829 0.011032 -0.042042 0.589375 Mulliken charges: 1 1 C -0.168079 2 C -0.088220 3 S -0.169785 4 H 0.084120 5 H 0.147131 6 H 0.119168 7 O -0.418220 8 H 0.256338 9 H 0.123285 10 H 0.114260 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069467 2 C 0.178080 3 S -0.085665 7 O -0.161882 APT charges: 1 1 C 0.499238 2 C 0.126166 3 S -0.124216 4 H 0.018754 5 H -0.028089 6 H -0.016902 7 O -0.655060 8 H 0.247528 9 H -0.045971 10 H -0.021448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431819 2 C 0.081175 3 S -0.105462 7 O -0.407532 Electronic spatial extent (au): = 525.4145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3328 Y= 0.4190 Z= -0.5533 Tot= 0.7697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3661 YY= -32.1193 ZZ= -31.5252 XY= 3.2106 XZ= -5.0260 YZ= -2.7959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0292 YY= 2.2176 ZZ= 2.8117 XY= 3.2106 XZ= -5.0260 YZ= -2.7959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4339 YYY= 1.0434 ZZZ= 0.5791 XYY= 5.0148 XXY= 2.1899 XXZ= -8.3203 XZZ= 4.6781 YZZ= 0.6119 YYZ= 0.3786 XYZ= 0.3551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.8722 YYYY= -87.8226 ZZZZ= -57.8282 XXXY= 34.8553 XXXZ= -30.3126 YYYX= 3.2323 YYYZ= -4.9297 ZZZX= -5.4308 ZZZY= -3.1894 XXYY= -103.4131 XXZZ= -97.3140 YYZZ= -22.0296 XXYZ= -12.8371 YYXZ= -3.1600 ZZXY= 1.7573 N-N= 1.621058435517D+02 E-N=-1.634110479329D+03 KE= 5.521063612675D+02 Exact polarizability: 63.467 2.709 47.404 -0.755 0.216 44.175 Approx polarizability: 81.765 6.263 69.163 -0.166 -2.677 67.169 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020709 0.000000632 0.000024976 2 6 0.000001059 0.000022652 -0.000007588 3 16 0.000044101 -0.000011491 -0.000004545 4 1 0.000005007 -0.000002908 -0.000001491 5 1 -0.000000773 0.000005579 -0.000002455 6 1 -0.000000463 -0.000001446 -0.000004130 7 8 0.000009465 -0.000025763 -0.000075765 8 1 -0.000031840 0.000012578 0.000061630 9 1 -0.000004667 -0.000002639 0.000004031 10 1 -0.000001178 0.000002806 0.000005337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075765 RMS 0.000022629 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0600669188 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000003 0.000047 0.000020 Rot= 1.000000 -0.000006 0.000011 -0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313375405 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31286496D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.81D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.94D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.42D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.33D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.41D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85175 -19.13724 -10.23026 -10.21096 -7.93802 Alpha occ. eigenvalues -- -5.90191 -5.89846 -5.89180 -1.03653 -0.80566 Alpha occ. eigenvalues -- -0.70357 -0.62654 -0.52793 -0.48015 -0.45076 Alpha occ. eigenvalues -- -0.42170 -0.38654 -0.36327 -0.33719 -0.29643 Alpha occ. eigenvalues -- -0.24927 Alpha virt. eigenvalues -- -0.01473 -0.00002 0.01806 0.02537 0.03653 Alpha virt. eigenvalues -- 0.05040 0.06784 0.07010 0.07485 0.07923 Alpha virt. eigenvalues -- 0.09600 0.10612 0.12328 0.13000 0.15474 Alpha virt. eigenvalues -- 0.15886 0.18549 0.18671 0.20720 0.22259 Alpha virt. eigenvalues -- 0.23131 0.25781 0.26031 0.28216 0.28642 Alpha virt. eigenvalues -- 0.31127 0.33502 0.33717 0.35053 0.38624 Alpha virt. eigenvalues -- 0.39336 0.41347 0.42951 0.45534 0.47012 Alpha virt. eigenvalues -- 0.50521 0.52607 0.56868 0.57992 0.60189 Alpha virt. eigenvalues -- 0.62312 0.65270 0.67141 0.69049 0.72167 Alpha virt. eigenvalues -- 0.77057 0.80820 0.82415 0.84771 0.90427 Alpha virt. eigenvalues -- 0.90964 0.96096 0.99052 1.05772 1.08194 Alpha virt. eigenvalues -- 1.09540 1.18124 1.20518 1.26279 1.26552 Alpha virt. eigenvalues -- 1.33043 1.37581 1.44081 1.47010 1.49328 Alpha virt. eigenvalues -- 1.53869 1.59461 1.66146 1.69786 1.71310 Alpha virt. eigenvalues -- 1.73218 1.78050 1.80778 1.89283 1.92514 Alpha virt. eigenvalues -- 1.99904 2.02824 2.04562 2.10810 2.14305 Alpha virt. eigenvalues -- 2.15254 2.19386 2.23453 2.24605 2.27648 Alpha virt. eigenvalues -- 2.29192 2.31755 2.36163 2.37651 2.40069 Alpha virt. eigenvalues -- 2.47282 2.52377 2.60170 2.67405 2.72469 Alpha virt. eigenvalues -- 2.75260 2.77752 2.78514 2.92793 3.12559 Alpha virt. eigenvalues -- 3.21778 3.24900 3.30606 3.33010 3.41930 Alpha virt. eigenvalues -- 3.44373 3.46906 3.48654 3.52696 3.56947 Alpha virt. eigenvalues -- 3.71815 3.90251 4.18568 4.21596 4.40085 Alpha virt. eigenvalues -- 5.04640 5.36571 5.74475 6.87180 6.95518 Alpha virt. eigenvalues -- 7.00787 7.14275 7.30695 7.90615 17.32594 Alpha virt. eigenvalues -- 17.37434 17.55960 23.85896 23.92021 49.92721 Alpha virt. eigenvalues -- 189.06333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104503 0.056906 0.045367 0.000593 -0.010209 -0.023259 2 C 0.056906 5.304318 0.075290 -0.016016 0.377482 0.399630 3 S 0.045367 0.075290 15.848674 0.279878 -0.047497 -0.041593 4 H 0.000593 -0.016016 0.279878 0.650731 -0.006664 0.005459 5 H -0.010209 0.377482 -0.047497 -0.006664 0.575292 -0.034410 6 H -0.023259 0.399630 -0.041593 0.005459 -0.034410 0.575881 7 O 0.179726 -0.045177 0.016860 0.000018 0.002821 -0.002424 8 H -0.002377 -0.006255 0.000644 -0.000013 -0.001538 0.004048 9 H 0.372701 -0.008505 0.002532 -0.001252 0.006810 -0.009879 10 H 0.443059 -0.048257 -0.010734 0.003095 -0.009210 0.007354 7 8 9 10 1 C 0.179726 -0.002377 0.372701 0.443059 2 C -0.045177 -0.006255 -0.008505 -0.048257 3 S 0.016860 0.000644 0.002532 -0.010734 4 H 0.000018 -0.000013 -0.001252 0.003095 5 H 0.002821 -0.001538 0.006810 -0.009210 6 H -0.002424 0.004048 -0.009879 0.007354 7 O 8.109047 0.251949 -0.036803 -0.057899 8 H 0.251949 0.498628 -0.012199 0.011052 9 H -0.036803 -0.012199 0.605488 -0.042140 10 H -0.057899 0.011052 -0.042140 0.589508 Mulliken charges: 1 1 C -0.167010 2 C -0.089416 3 S -0.169420 4 H 0.084172 5 H 0.147123 6 H 0.119193 7 O -0.418119 8 H 0.256061 9 H 0.123246 10 H 0.114171 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070407 2 C 0.176899 3 S -0.085248 7 O -0.162058 APT charges: 1 1 C 0.499061 2 C 0.126131 3 S -0.124114 4 H 0.018824 5 H -0.028219 6 H -0.017017 7 O -0.654749 8 H 0.247517 9 H -0.046127 10 H -0.021307 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431627 2 C 0.080895 3 S -0.105290 7 O -0.407232 Electronic spatial extent (au): = 525.7793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3224 Y= 0.4332 Z= -0.5430 Tot= 0.7658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4030 YY= -32.0949 ZZ= -31.5459 XY= 3.2471 XZ= -4.9906 YZ= -2.8027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0551 YY= 2.2530 ZZ= 2.8021 XY= 3.2471 XZ= -4.9906 YZ= -2.8027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2719 YYY= 1.0475 ZZZ= 0.5872 XYY= 5.0639 XXY= 2.2691 XXZ= -8.2276 XZZ= 4.6339 YZZ= 0.6072 YYZ= 0.3737 XYZ= 0.3451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.8499 YYYY= -87.8275 ZZZZ= -57.8317 XXXY= 35.0656 XXXZ= -30.0254 YYYX= 3.2858 YYYZ= -4.9294 ZZZX= -5.4113 ZZZY= -3.1788 XXYY= -103.3411 XXZZ= -97.5187 YYZZ= -22.0219 XXYZ= -12.8650 YYXZ= -3.1813 ZZXY= 1.7492 N-N= 1.620600669188D+02 E-N=-1.634015241646D+03 KE= 5.521041983555D+02 Exact polarizability: 63.501 2.716 47.417 -0.743 0.216 44.175 Approx polarizability: 81.829 6.265 69.196 -0.145 -2.684 67.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098004 -0.000084775 -0.000027990 2 6 0.000029645 -0.000041410 -0.000001219 3 16 0.000333514 0.000040126 0.000012792 4 1 0.000008388 0.000004546 0.000003614 5 1 0.000009575 -0.000005467 -0.000000270 6 1 0.000008217 -0.000003915 0.000000435 7 8 -0.000263404 0.000109319 0.000025358 8 1 -0.000015355 -0.000004702 -0.000006426 9 1 -0.000005804 -0.000005681 -0.000003161 10 1 -0.000006771 -0.000008042 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333514 RMS 0.000084844 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1770372271 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000003 -0.000047 -0.000020 Rot= 1.000000 0.000006 -0.000011 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313375400 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31493229D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.77D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.87D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.25D-10 3.87D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.36D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85160 -19.13714 -10.23016 -10.21074 -7.93791 Alpha occ. eigenvalues -- -5.90179 -5.89834 -5.89168 -1.03666 -0.80596 Alpha occ. eigenvalues -- -0.70353 -0.62648 -0.52812 -0.48018 -0.45093 Alpha occ. eigenvalues -- -0.42183 -0.38653 -0.36322 -0.33722 -0.29637 Alpha occ. eigenvalues -- -0.24917 Alpha virt. eigenvalues -- -0.01464 0.00001 0.01821 0.02535 0.03653 Alpha virt. eigenvalues -- 0.05040 0.06783 0.07012 0.07501 0.07929 Alpha virt. eigenvalues -- 0.09615 0.10614 0.12344 0.13004 0.15482 Alpha virt. eigenvalues -- 0.15883 0.18546 0.18672 0.20728 0.22257 Alpha virt. eigenvalues -- 0.23136 0.25786 0.26072 0.28230 0.28646 Alpha virt. eigenvalues -- 0.31127 0.33499 0.33738 0.35063 0.38620 Alpha virt. eigenvalues -- 0.39350 0.41338 0.42978 0.45576 0.47016 Alpha virt. eigenvalues -- 0.50535 0.52621 0.56885 0.57989 0.60203 Alpha virt. eigenvalues -- 0.62343 0.65289 0.67140 0.69054 0.72170 Alpha virt. eigenvalues -- 0.77087 0.80827 0.82495 0.84800 0.90428 Alpha virt. eigenvalues -- 0.90932 0.96119 0.99079 1.05841 1.08175 Alpha virt. eigenvalues -- 1.09521 1.18143 1.20546 1.26296 1.26607 Alpha virt. eigenvalues -- 1.33034 1.37595 1.44033 1.47012 1.49337 Alpha virt. eigenvalues -- 1.53926 1.59485 1.66098 1.69824 1.71311 Alpha virt. eigenvalues -- 1.73249 1.78049 1.80850 1.89326 1.92603 Alpha virt. eigenvalues -- 2.00001 2.02834 2.04514 2.10829 2.14343 Alpha virt. eigenvalues -- 2.15344 2.19389 2.23456 2.24593 2.27663 Alpha virt. eigenvalues -- 2.29233 2.31753 2.36143 2.37651 2.40103 Alpha virt. eigenvalues -- 2.47368 2.52453 2.60183 2.67425 2.72481 Alpha virt. eigenvalues -- 2.75310 2.77788 2.78564 2.92797 3.12588 Alpha virt. eigenvalues -- 3.21862 3.24972 3.30549 3.33021 3.41981 Alpha virt. eigenvalues -- 3.44453 3.46926 3.48731 3.52702 3.56981 Alpha virt. eigenvalues -- 3.71780 3.90326 4.18589 4.21574 4.40335 Alpha virt. eigenvalues -- 5.04726 5.36616 5.74561 6.87209 6.95510 Alpha virt. eigenvalues -- 7.00834 7.14266 7.30703 7.90719 17.32613 Alpha virt. eigenvalues -- 17.37455 17.56014 23.85975 23.92058 49.92740 Alpha virt. eigenvalues -- 189.06446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105915 0.056298 0.044891 0.000669 -0.010083 -0.023258 2 C 0.056298 5.306049 0.074464 -0.016141 0.377516 0.399671 3 S 0.044891 0.074464 15.849953 0.279902 -0.047492 -0.041607 4 H 0.000669 -0.016141 0.279902 0.650855 -0.006703 0.005476 5 H -0.010083 0.377516 -0.047492 -0.006703 0.575311 -0.034436 6 H -0.023258 0.399671 -0.041607 0.005476 -0.034436 0.575960 7 O 0.179421 -0.045918 0.017120 0.000019 0.002782 -0.002428 8 H -0.002474 -0.006199 0.000643 -0.000014 -0.001548 0.004061 9 H 0.372719 -0.008483 0.002546 -0.001256 0.006799 -0.009900 10 H 0.443015 -0.048193 -0.010750 0.003095 -0.009239 0.007356 7 8 9 10 1 C 0.179421 -0.002474 0.372719 0.443015 2 C -0.045918 -0.006199 -0.008483 -0.048193 3 S 0.017120 0.000643 0.002546 -0.010750 4 H 0.000019 -0.000014 -0.001256 0.003095 5 H 0.002782 -0.001548 0.006799 -0.009239 6 H -0.002428 0.004061 -0.009900 0.007356 7 O 8.109312 0.252143 -0.036616 -0.057788 8 H 0.252143 0.498476 -0.012250 0.011050 9 H -0.036616 -0.012250 0.605332 -0.042164 10 H -0.057788 0.011050 -0.042164 0.589406 Mulliken charges: 1 1 C -0.167113 2 C -0.089063 3 S -0.169671 4 H 0.084099 5 H 0.147092 6 H 0.119106 7 O -0.418047 8 H 0.256112 9 H 0.123272 10 H 0.114212 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070371 2 C 0.177135 3 S -0.085572 7 O -0.161935 APT charges: 1 1 C 0.498837 2 C 0.126101 3 S -0.123935 4 H 0.018741 5 H -0.028039 6 H -0.016915 7 O -0.654978 8 H 0.247548 9 H -0.046035 10 H -0.021325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431477 2 C 0.081147 3 S -0.105194 7 O -0.407430 Electronic spatial extent (au): = 524.8276 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3266 Y= 0.4274 Z= -0.5460 Tot= 0.7665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4013 YY= -32.0959 ZZ= -31.5358 XY= 3.2325 XZ= -4.9950 YZ= -2.8006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0570 YY= 2.2484 ZZ= 2.8086 XY= 3.2325 XZ= -4.9950 YZ= -2.8006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3009 YYY= 1.0528 ZZZ= 0.5866 XYY= 5.0616 XXY= 2.2341 XXZ= -8.2276 XZZ= 4.6411 YZZ= 0.6101 YYZ= 0.3724 XYZ= 0.3438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.6095 YYYY= -87.8420 ZZZZ= -57.8262 XXXY= 34.9000 XXXZ= -29.9915 YYYX= 3.2507 YYYZ= -4.9316 ZZZX= -5.4084 ZZZY= -3.1848 XXYY= -103.1672 XXZZ= -97.2880 YYZZ= -22.0270 XXYZ= -12.8357 YYXZ= -3.1748 ZZXY= 1.7466 N-N= 1.621770372271D+02 E-N=-1.634254278747D+03 KE= 5.521092437291D+02 Exact polarizability: 63.409 2.712 47.408 -0.746 0.216 44.167 Approx polarizability: 81.685 6.262 69.187 -0.153 -2.682 67.159 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098558 0.000084722 0.000028184 2 6 -0.000029723 0.000041963 0.000001391 3 16 -0.000335056 -0.000041776 -0.000012235 4 1 -0.000007656 -0.000005589 -0.000002933 5 1 -0.000010082 0.000005380 -0.000000298 6 1 -0.000009268 0.000003179 -0.000000672 7 8 0.000264368 -0.000107023 -0.000027583 8 1 0.000014851 0.000004798 0.000007218 9 1 0.000006266 0.000005726 0.000003485 10 1 0.000007742 0.000008620 0.000003443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335056 RMS 0.000085136 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0867676240 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000137 0.000012 0.000134 Rot= 1.000000 -0.000056 -0.000003 0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313372969 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31422631D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.83D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.99D-02 5.13D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.36D-04 2.39D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.43D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85170 -19.13719 -10.23022 -10.21094 -7.93796 Alpha occ. eigenvalues -- -5.90184 -5.89841 -5.89174 -1.03666 -0.80550 Alpha occ. eigenvalues -- -0.70352 -0.62655 -0.52802 -0.48017 -0.45069 Alpha occ. eigenvalues -- -0.42168 -0.38656 -0.36329 -0.33722 -0.29639 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01481 -0.00002 0.01800 0.02534 0.03651 Alpha virt. eigenvalues -- 0.05043 0.06782 0.07008 0.07481 0.07922 Alpha virt. eigenvalues -- 0.09600 0.10613 0.12329 0.13001 0.15479 Alpha virt. eigenvalues -- 0.15883 0.18542 0.18686 0.20722 0.22266 Alpha virt. eigenvalues -- 0.23138 0.25769 0.26062 0.28225 0.28651 Alpha virt. eigenvalues -- 0.31115 0.33504 0.33710 0.35045 0.38622 Alpha virt. eigenvalues -- 0.39340 0.41328 0.42952 0.45550 0.47020 Alpha virt. eigenvalues -- 0.50520 0.52616 0.56853 0.57996 0.60199 Alpha virt. eigenvalues -- 0.62334 0.65299 0.67133 0.69046 0.72168 Alpha virt. eigenvalues -- 0.77027 0.80780 0.82400 0.84784 0.90442 Alpha virt. eigenvalues -- 0.90882 0.96118 0.99065 1.05827 1.08164 Alpha virt. eigenvalues -- 1.09515 1.18142 1.20511 1.26286 1.26543 Alpha virt. eigenvalues -- 1.33059 1.37580 1.44056 1.47003 1.49328 Alpha virt. eigenvalues -- 1.53913 1.59443 1.66107 1.69795 1.71307 Alpha virt. eigenvalues -- 1.73214 1.78026 1.80812 1.89324 1.92554 Alpha virt. eigenvalues -- 1.99944 2.02780 2.04549 2.10775 2.14336 Alpha virt. eigenvalues -- 2.15312 2.19367 2.23449 2.24561 2.27663 Alpha virt. eigenvalues -- 2.29168 2.31777 2.36114 2.37632 2.40092 Alpha virt. eigenvalues -- 2.47297 2.52444 2.60184 2.67403 2.72473 Alpha virt. eigenvalues -- 2.75257 2.77794 2.78565 2.92753 3.12564 Alpha virt. eigenvalues -- 3.21792 3.24894 3.30479 3.33056 3.41946 Alpha virt. eigenvalues -- 3.44478 3.46882 3.48657 3.52701 3.56943 Alpha virt. eigenvalues -- 3.71811 3.90327 4.18583 4.21577 4.40263 Alpha virt. eigenvalues -- 5.04704 5.36602 5.74521 6.87193 6.95513 Alpha virt. eigenvalues -- 7.00821 7.14259 7.30702 7.90602 17.32595 Alpha virt. eigenvalues -- 17.37439 17.55954 23.85947 23.92039 49.92734 Alpha virt. eigenvalues -- 189.06317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105683 0.055996 0.045344 0.000617 -0.010431 -0.023169 2 C 0.055996 5.306643 0.074578 -0.015948 0.377929 0.399350 3 S 0.045344 0.074578 15.848625 0.279883 -0.047382 -0.041108 4 H 0.000617 -0.015948 0.279883 0.650744 -0.006722 0.005437 5 H -0.010431 0.377929 -0.047382 -0.006722 0.574898 -0.034362 6 H -0.023169 0.399350 -0.041108 0.005437 -0.034362 0.575573 7 O 0.179479 -0.045726 0.017051 0.000017 0.002754 -0.002412 8 H -0.002519 -0.006237 0.000655 -0.000014 -0.001538 0.004082 9 H 0.372617 -0.008332 0.002500 -0.001256 0.006794 -0.009790 10 H 0.443059 -0.048277 -0.010717 0.003083 -0.009292 0.007346 7 8 9 10 1 C 0.179479 -0.002519 0.372617 0.443059 2 C -0.045726 -0.006237 -0.008332 -0.048277 3 S 0.017051 0.000655 0.002500 -0.010717 4 H 0.000017 -0.000014 -0.001256 0.003083 5 H 0.002754 -0.001538 0.006794 -0.009292 6 H -0.002412 0.004082 -0.009790 0.007346 7 O 8.109302 0.252015 -0.036636 -0.057821 8 H 0.252015 0.498607 -0.012197 0.011060 9 H -0.036636 -0.012197 0.605208 -0.042185 10 H -0.057821 0.011060 -0.042185 0.589562 Mulliken charges: 1 1 C -0.166677 2 C -0.089976 3 S -0.169430 4 H 0.084159 5 H 0.147353 6 H 0.119053 7 O -0.418023 8 H 0.256085 9 H 0.123276 10 H 0.114181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070780 2 C 0.176429 3 S -0.085271 7 O -0.161938 APT charges: 1 1 C 0.498510 2 C 0.127579 3 S -0.125189 4 H 0.019003 5 H -0.028158 6 H -0.017048 7 O -0.655012 8 H 0.247600 9 H -0.046004 10 H -0.021282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431225 2 C 0.082373 3 S -0.106186 7 O -0.407412 Electronic spatial extent (au): = 525.3821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3285 Y= 0.4306 Z= -0.5441 Tot= 0.7677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4119 YY= -32.0950 ZZ= -31.5382 XY= 3.2365 XZ= -4.9869 YZ= -2.8035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0635 YY= 2.2534 ZZ= 2.8102 XY= 3.2365 XZ= -4.9869 YZ= -2.8035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2946 YYY= 1.0561 ZZZ= 0.5873 XYY= 5.0720 XXY= 2.2617 XXZ= -8.2445 XZZ= 4.6352 YZZ= 0.6023 YYZ= 0.3606 XYZ= 0.3464 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3950 YYYY= -87.8778 ZZZZ= -57.8239 XXXY= 34.9086 XXXZ= -29.9606 YYYX= 3.2374 YYYZ= -4.9444 ZZZX= -5.4130 ZZZY= -3.1860 XXYY= -103.2822 XXZZ= -97.4154 YYZZ= -22.0368 XXYZ= -12.8488 YYXZ= -3.1845 ZZXY= 1.7340 N-N= 1.620867676240D+02 E-N=-1.634070242419D+03 KE= 5.521049380303D+02 Exact polarizability: 63.505 2.721 47.420 -0.735 0.223 44.174 Approx polarizability: 81.862 6.281 69.203 -0.121 -2.675 67.171 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013483 0.000149484 0.000063087 2 6 -0.000619998 -0.000356230 0.000121033 3 16 0.000685892 0.000300519 0.000081469 4 1 -0.000119109 -0.000032300 -0.000030316 5 1 -0.000032170 0.000093660 -0.000054957 6 1 -0.000103721 -0.000110019 -0.000078476 7 8 0.000172677 -0.000072589 -0.000041810 8 1 0.000018185 -0.000005516 -0.000001888 9 1 -0.000009702 0.000065014 -0.000017597 10 1 0.000021430 -0.000032025 -0.000040545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685892 RMS 0.000201892 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1502404571 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000137 -0.000012 -0.000134 Rot= 1.000000 0.000056 0.000003 -0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313372966 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31358047D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.74D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.82D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.30D-04 2.34D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.38D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.18D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.33D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85165 -19.13719 -10.23021 -10.21077 -7.93797 Alpha occ. eigenvalues -- -5.90186 -5.89839 -5.89174 -1.03653 -0.80612 Alpha occ. eigenvalues -- -0.70358 -0.62646 -0.52803 -0.48017 -0.45101 Alpha occ. eigenvalues -- -0.42184 -0.38651 -0.36319 -0.33718 -0.29642 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01457 0.00001 0.01828 0.02538 0.03655 Alpha virt. eigenvalues -- 0.05036 0.06785 0.07013 0.07505 0.07930 Alpha virt. eigenvalues -- 0.09615 0.10613 0.12343 0.13003 0.15477 Alpha virt. eigenvalues -- 0.15886 0.18552 0.18658 0.20726 0.22249 Alpha virt. eigenvalues -- 0.23129 0.25797 0.26040 0.28220 0.28636 Alpha virt. eigenvalues -- 0.31139 0.33498 0.33744 0.35071 0.38622 Alpha virt. eigenvalues -- 0.39346 0.41357 0.42977 0.45559 0.47008 Alpha virt. eigenvalues -- 0.50536 0.52611 0.56900 0.57985 0.60192 Alpha virt. eigenvalues -- 0.62322 0.65259 0.67147 0.69056 0.72169 Alpha virt. eigenvalues -- 0.77118 0.80865 0.82509 0.84787 0.90408 Alpha virt. eigenvalues -- 0.91020 0.96097 0.99066 1.05786 1.08205 Alpha virt. eigenvalues -- 1.09546 1.18124 1.20554 1.26290 1.26615 Alpha virt. eigenvalues -- 1.33018 1.37596 1.44058 1.47019 1.49336 Alpha virt. eigenvalues -- 1.53879 1.59504 1.66138 1.69815 1.71315 Alpha virt. eigenvalues -- 1.73253 1.78072 1.80818 1.89284 1.92563 Alpha virt. eigenvalues -- 1.99961 2.02878 2.04526 2.10864 2.14310 Alpha virt. eigenvalues -- 2.15285 2.19408 2.23459 2.24638 2.27646 Alpha virt. eigenvalues -- 2.29258 2.31730 2.36191 2.37667 2.40083 Alpha virt. eigenvalues -- 2.47350 2.52384 2.60169 2.67427 2.72475 Alpha virt. eigenvalues -- 2.75313 2.77748 2.78514 2.92837 3.12583 Alpha virt. eigenvalues -- 3.21847 3.24978 3.30678 3.32975 3.41964 Alpha virt. eigenvalues -- 3.44348 3.46951 3.48729 3.52697 3.56985 Alpha virt. eigenvalues -- 3.71784 3.90249 4.18571 4.21591 4.40155 Alpha virt. eigenvalues -- 5.04662 5.36585 5.74515 6.87196 6.95516 Alpha virt. eigenvalues -- 7.00801 7.14282 7.30696 7.90733 17.32612 Alpha virt. eigenvalues -- 17.37449 17.56020 23.85921 23.92040 49.92727 Alpha virt. eigenvalues -- 189.06462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104721 0.057228 0.044914 0.000644 -0.009867 -0.023351 2 C 0.057228 5.303697 0.075182 -0.016208 0.377073 0.399952 3 S 0.044914 0.075182 15.850006 0.279895 -0.047609 -0.042096 4 H 0.000644 -0.016208 0.279895 0.650843 -0.006644 0.005497 5 H -0.009867 0.377073 -0.047609 -0.006644 0.575707 -0.034483 6 H -0.023351 0.399952 -0.042096 0.005497 -0.034483 0.576268 7 O 0.179667 -0.045366 0.016927 0.000020 0.002850 -0.002440 8 H -0.002333 -0.006216 0.000631 -0.000014 -0.001548 0.004026 9 H 0.372803 -0.008658 0.002579 -0.001253 0.006816 -0.009989 10 H 0.443015 -0.048173 -0.010768 0.003107 -0.009159 0.007365 7 8 9 10 1 C 0.179667 -0.002333 0.372803 0.443015 2 C -0.045366 -0.006216 -0.008658 -0.048173 3 S 0.016927 0.000631 0.002579 -0.010768 4 H 0.000020 -0.000014 -0.001253 0.003107 5 H 0.002850 -0.001548 0.006816 -0.009159 6 H -0.002440 0.004026 -0.009989 0.007365 7 O 8.109056 0.252077 -0.036783 -0.057867 8 H 0.252077 0.498496 -0.012252 0.011042 9 H -0.036783 -0.012252 0.605612 -0.042118 10 H -0.057867 0.011042 -0.042118 0.589353 Mulliken charges: 1 1 C -0.167444 2 C -0.088513 3 S -0.169661 4 H 0.084113 5 H 0.146864 6 H 0.119250 7 O -0.418142 8 H 0.256088 9 H 0.123242 10 H 0.114203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070000 2 C 0.177602 3 S -0.085548 7 O -0.162054 APT charges: 1 1 C 0.499390 2 C 0.124658 3 S -0.122858 4 H 0.018559 5 H -0.028103 6 H -0.016884 7 O -0.654719 8 H 0.247467 9 H -0.046159 10 H -0.021350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431880 2 C 0.079670 3 S -0.104299 7 O -0.407252 Electronic spatial extent (au): = 525.2250 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3206 Y= 0.4301 Z= -0.5449 Tot= 0.7646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3925 YY= -32.0959 ZZ= -31.5435 XY= 3.2431 XZ= -4.9987 YZ= -2.7998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0485 YY= 2.2481 ZZ= 2.8004 XY= 3.2431 XZ= -4.9987 YZ= -2.7998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2784 YYY= 1.0442 ZZZ= 0.5864 XYY= 5.0535 XXY= 2.2416 XXZ= -8.2108 XZZ= 4.6398 YZZ= 0.6150 YYZ= 0.3855 XYZ= 0.3425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0638 YYYY= -87.7918 ZZZZ= -57.8344 XXXY= 35.0567 XXXZ= -30.0562 YYYX= 3.2990 YYYZ= -4.9166 ZZZX= -5.4065 ZZZY= -3.1776 XXYY= -103.2262 XXZZ= -97.3913 YYZZ= -22.0124 XXYZ= -12.8518 YYXZ= -3.1716 ZZXY= 1.7617 N-N= 1.621502404571D+02 E-N=-1.634199039096D+03 KE= 5.521084682370D+02 Exact polarizability: 63.406 2.708 47.407 -0.754 0.209 44.169 Approx polarizability: 81.654 6.247 69.181 -0.178 -2.691 67.146 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013888 -0.000150620 -0.000063729 2 6 0.000626810 0.000364928 -0.000116795 3 16 -0.000693237 -0.000307936 -0.000077298 4 1 0.000119768 0.000034439 0.000026975 5 1 0.000030832 -0.000095885 0.000047138 6 1 0.000103037 0.000105629 0.000082540 7 8 -0.000172299 0.000073653 0.000041556 8 1 -0.000018672 0.000006641 0.000001188 9 1 0.000010331 -0.000064669 0.000019037 10 1 -0.000020458 0.000033820 0.000039388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693237 RMS 0.000204143 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0902582536 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000005 0.000023 -0.000165 Rot= 1.000000 0.000037 -0.000010 0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313372532 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31450794D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.82D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.98D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.35D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.36D-10 3.87D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-16 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85169 -19.13720 -10.23023 -10.21097 -7.93795 Alpha occ. eigenvalues -- -5.90184 -5.89839 -5.89173 -1.03668 -0.80553 Alpha occ. eigenvalues -- -0.70352 -0.62658 -0.52814 -0.47998 -0.45090 Alpha occ. eigenvalues -- -0.42181 -0.38645 -0.36317 -0.33726 -0.29634 Alpha occ. eigenvalues -- -0.24927 Alpha virt. eigenvalues -- -0.01475 0.00002 0.01801 0.02536 0.03655 Alpha virt. eigenvalues -- 0.05038 0.06784 0.07013 0.07481 0.07924 Alpha virt. eigenvalues -- 0.09589 0.10612 0.12332 0.13004 0.15476 Alpha virt. eigenvalues -- 0.15895 0.18546 0.18665 0.20726 0.22255 Alpha virt. eigenvalues -- 0.23136 0.25784 0.26051 0.28220 0.28637 Alpha virt. eigenvalues -- 0.31142 0.33497 0.33722 0.35048 0.38622 Alpha virt. eigenvalues -- 0.39353 0.41334 0.42964 0.45555 0.47010 Alpha virt. eigenvalues -- 0.50535 0.52592 0.56895 0.57982 0.60180 Alpha virt. eigenvalues -- 0.62320 0.65281 0.67132 0.69037 0.72144 Alpha virt. eigenvalues -- 0.77027 0.80772 0.82469 0.84769 0.90383 Alpha virt. eigenvalues -- 0.90982 0.96116 0.99080 1.05841 1.08182 Alpha virt. eigenvalues -- 1.09531 1.18118 1.20538 1.26278 1.26563 Alpha virt. eigenvalues -- 1.33015 1.37612 1.44014 1.47021 1.49316 Alpha virt. eigenvalues -- 1.53890 1.59433 1.66099 1.69846 1.71277 Alpha virt. eigenvalues -- 1.73260 1.78039 1.80781 1.89313 1.92570 Alpha virt. eigenvalues -- 1.99951 2.02795 2.04449 2.10843 2.14307 Alpha virt. eigenvalues -- 2.15314 2.19403 2.23434 2.24600 2.27649 Alpha virt. eigenvalues -- 2.29227 2.31748 2.36106 2.37631 2.40133 Alpha virt. eigenvalues -- 2.47286 2.52431 2.60167 2.67431 2.72446 Alpha virt. eigenvalues -- 2.75327 2.77760 2.78543 2.92827 3.12582 Alpha virt. eigenvalues -- 3.21707 3.24923 3.30536 3.32952 3.41952 Alpha virt. eigenvalues -- 3.44372 3.46963 3.48691 3.52690 3.56937 Alpha virt. eigenvalues -- 3.71824 3.90302 4.18580 4.21565 4.40276 Alpha virt. eigenvalues -- 5.04696 5.36614 5.74531 6.87203 6.95519 Alpha virt. eigenvalues -- 7.00811 7.14256 7.30697 7.90605 17.32595 Alpha virt. eigenvalues -- 17.37431 17.55977 23.85932 23.92042 49.92729 Alpha virt. eigenvalues -- 189.06324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104819 0.057791 0.044763 0.000714 -0.010195 -0.023571 2 C 0.057791 5.302653 0.076317 -0.016223 0.377511 0.400161 3 S 0.044763 0.076317 15.848014 0.279914 -0.047142 -0.041691 4 H 0.000714 -0.016223 0.279914 0.650715 -0.006574 0.005443 5 H -0.010195 0.377511 -0.047142 -0.006574 0.574960 -0.034504 6 H -0.023571 0.400161 -0.041691 0.005443 -0.034504 0.576019 7 O 0.179505 -0.045855 0.017031 0.000021 0.002824 -0.002483 8 H -0.002449 -0.006108 0.000620 -0.000014 -0.001551 0.004060 9 H 0.372746 -0.008588 0.002481 -0.001247 0.006800 -0.010018 10 H 0.442749 -0.047898 -0.010758 0.003080 -0.009110 0.007350 7 8 9 10 1 C 0.179505 -0.002449 0.372746 0.442749 2 C -0.045855 -0.006108 -0.008588 -0.047898 3 S 0.017031 0.000620 0.002481 -0.010758 4 H 0.000021 -0.000014 -0.001247 0.003080 5 H 0.002824 -0.001551 0.006800 -0.009110 6 H -0.002483 0.004060 -0.010018 0.007350 7 O 8.109223 0.252096 -0.036683 -0.057726 8 H 0.252096 0.498497 -0.012292 0.011044 9 H -0.036683 -0.012292 0.605563 -0.042115 10 H -0.057726 0.011044 -0.042115 0.589094 Mulliken charges: 1 1 C -0.166871 2 C -0.089760 3 S -0.169549 4 H 0.084174 5 H 0.146983 6 H 0.119235 7 O -0.417953 8 H 0.256097 9 H 0.123353 10 H 0.114290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070773 2 C 0.176458 3 S -0.085375 7 O -0.161856 APT charges: 1 1 C 0.498795 2 C 0.127117 3 S -0.124840 4 H 0.018780 5 H -0.027953 6 H -0.017133 7 O -0.655076 8 H 0.247568 9 H -0.046040 10 H -0.021218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431537 2 C 0.082031 3 S -0.106061 7 O -0.407507 Electronic spatial extent (au): = 525.3911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3268 Y= 0.4285 Z= -0.5461 Tot= 0.7672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4067 YY= -32.0934 ZZ= -31.5407 XY= 3.2431 XZ= -4.9919 YZ= -2.7999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0598 YY= 2.2535 ZZ= 2.8062 XY= 3.2431 XZ= -4.9919 YZ= -2.7999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2717 YYY= 1.0328 ZZZ= 0.5832 XYY= 5.0647 XXY= 2.2275 XXZ= -8.2220 XZZ= 4.6451 YZZ= 0.6164 YYZ= 0.3916 XYZ= 0.3432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3975 YYYY= -87.8787 ZZZZ= -57.8394 XXXY= 34.9455 XXXZ= -30.0062 YYYX= 3.2276 YYYZ= -4.9292 ZZZX= -5.4184 ZZZY= -3.1872 XXYY= -103.2711 XXZZ= -97.4110 YYZZ= -22.0250 XXYZ= -12.8553 YYXZ= -3.1744 ZZXY= 1.7452 N-N= 1.620902582536D+02 E-N=-1.634077024161D+03 KE= 5.521050611538D+02 Exact polarizability: 63.505 2.729 47.423 -0.742 0.217 44.178 Approx polarizability: 81.854 6.302 69.211 -0.135 -2.674 67.168 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000643 0.000127370 -0.000114379 2 6 -0.000632287 -0.000284744 -0.000377866 3 16 0.000480862 0.000285461 0.000155218 4 1 0.000073638 0.000025763 0.000017656 5 1 -0.000083133 -0.000170231 0.000036623 6 1 -0.000049683 0.000101898 0.000109875 7 8 0.000161727 -0.000083289 0.000031375 8 1 0.000030358 0.000008619 0.000018048 9 1 0.000036184 -0.000109145 0.000045279 10 1 -0.000018308 0.000098298 0.000078170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632287 RMS 0.000193657 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1466954332 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000005 -0.000023 0.000165 Rot= 1.000000 -0.000037 0.000010 -0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313372531 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31329499D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.76D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.83D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.23D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.34D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85166 -19.13719 -10.23020 -10.21074 -7.93797 Alpha occ. eigenvalues -- -5.90186 -5.89841 -5.89175 -1.03651 -0.80609 Alpha occ. eigenvalues -- -0.70358 -0.62643 -0.52791 -0.48035 -0.45079 Alpha occ. eigenvalues -- -0.42172 -0.38662 -0.36332 -0.33715 -0.29647 Alpha occ. eigenvalues -- -0.24917 Alpha virt. eigenvalues -- -0.01462 -0.00003 0.01826 0.02536 0.03652 Alpha virt. eigenvalues -- 0.05041 0.06783 0.07009 0.07505 0.07928 Alpha virt. eigenvalues -- 0.09626 0.10614 0.12340 0.13000 0.15480 Alpha virt. eigenvalues -- 0.15874 0.18549 0.18679 0.20722 0.22260 Alpha virt. eigenvalues -- 0.23131 0.25783 0.26051 0.28225 0.28650 Alpha virt. eigenvalues -- 0.31111 0.33504 0.33733 0.35069 0.38623 Alpha virt. eigenvalues -- 0.39333 0.41351 0.42966 0.45555 0.47017 Alpha virt. eigenvalues -- 0.50521 0.52635 0.56857 0.57999 0.60211 Alpha virt. eigenvalues -- 0.62335 0.65277 0.67149 0.69066 0.72193 Alpha virt. eigenvalues -- 0.77117 0.80873 0.82440 0.84803 0.90456 Alpha virt. eigenvalues -- 0.90931 0.96100 0.99052 1.05771 1.08187 Alpha virt. eigenvalues -- 1.09529 1.18149 1.20526 1.26298 1.26594 Alpha virt. eigenvalues -- 1.33062 1.37564 1.44100 1.47001 1.49348 Alpha virt. eigenvalues -- 1.53901 1.59514 1.66145 1.69761 1.71344 Alpha virt. eigenvalues -- 1.73208 1.78060 1.80849 1.89297 1.92547 Alpha virt. eigenvalues -- 1.99952 2.02864 2.04627 2.10795 2.14338 Alpha virt. eigenvalues -- 2.15284 2.19372 2.23474 2.24599 2.27660 Alpha virt. eigenvalues -- 2.29197 2.31758 2.36199 2.37668 2.40041 Alpha virt. eigenvalues -- 2.47359 2.52397 2.60187 2.67399 2.72503 Alpha virt. eigenvalues -- 2.75243 2.77782 2.78539 2.92762 3.12564 Alpha virt. eigenvalues -- 3.21930 3.24951 3.30621 3.33079 3.41958 Alpha virt. eigenvalues -- 3.44451 3.46875 3.48696 3.52709 3.56990 Alpha virt. eigenvalues -- 3.71770 3.90275 4.18572 4.21601 4.40141 Alpha virt. eigenvalues -- 5.04671 5.36573 5.74506 6.87186 6.95509 Alpha virt. eigenvalues -- 7.00810 7.14285 7.30701 7.90731 17.32613 Alpha virt. eigenvalues -- 17.37458 17.55997 23.85936 23.92036 49.92731 Alpha virt. eigenvalues -- 189.06456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105595 0.055425 0.045496 0.000546 -0.010102 -0.022948 2 C 0.055425 5.307710 0.073434 -0.015930 0.377491 0.399138 3 S 0.045496 0.073434 15.850624 0.279865 -0.047849 -0.041511 4 H 0.000546 -0.015930 0.279865 0.650871 -0.006794 0.005492 5 H -0.010102 0.377491 -0.047849 -0.006794 0.575643 -0.034340 6 H -0.022948 0.399138 -0.041511 0.005492 -0.034340 0.575824 7 O 0.179639 -0.045237 0.016947 0.000017 0.002780 -0.002370 8 H -0.002402 -0.006345 0.000667 -0.000014 -0.001535 0.004049 9 H 0.372676 -0.008404 0.002598 -0.001261 0.006810 -0.009761 10 H 0.443325 -0.048553 -0.010727 0.003111 -0.009341 0.007360 7 8 9 10 1 C 0.179639 -0.002402 0.372676 0.443325 2 C -0.045237 -0.006345 -0.008404 -0.048553 3 S 0.016947 0.000667 0.002598 -0.010727 4 H 0.000017 -0.000014 -0.001261 0.003111 5 H 0.002780 -0.001535 0.006810 -0.009341 6 H -0.002370 0.004049 -0.009761 0.007360 7 O 8.109137 0.251997 -0.036736 -0.057962 8 H 0.251997 0.498605 -0.012157 0.011058 9 H -0.036736 -0.012157 0.605258 -0.042188 10 H -0.057962 0.011058 -0.042188 0.589823 Mulliken charges: 1 1 C -0.167251 2 C -0.088730 3 S -0.169543 4 H 0.084097 5 H 0.147236 6 H 0.119067 7 O -0.418212 8 H 0.256076 9 H 0.123166 10 H 0.114094 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070009 2 C 0.177573 3 S -0.085446 7 O -0.162136 APT charges: 1 1 C 0.499108 2 C 0.125122 3 S -0.123209 4 H 0.018784 5 H -0.028306 6 H -0.016801 7 O -0.654655 8 H 0.247498 9 H -0.046125 10 H -0.021416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431568 2 C 0.080014 3 S -0.104425 7 O -0.407157 Electronic spatial extent (au): = 525.2161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3223 Y= 0.4322 Z= -0.5428 Tot= 0.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3977 YY= -32.0975 ZZ= -31.5411 XY= 3.2365 XZ= -4.9937 YZ= -2.8034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0523 YY= 2.2480 ZZ= 2.8044 XY= 3.2365 XZ= -4.9937 YZ= -2.8034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3013 YYY= 1.0675 ZZZ= 0.5906 XYY= 5.0608 XXY= 2.2757 XXZ= -8.2331 XZZ= 4.6299 YZZ= 0.6009 YYZ= 0.3546 XYZ= 0.3457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0615 YYYY= -87.7910 ZZZZ= -57.8190 XXXY= 35.0199 XXXZ= -30.0109 YYYX= 3.3088 YYYZ= -4.9316 ZZZX= -5.4012 ZZZY= -3.1765 XXYY= -103.2373 XXZZ= -97.3957 YYZZ= -22.0243 XXYZ= -12.8453 YYXZ= -3.1817 ZZXY= 1.7506 N-N= 1.621466954332D+02 E-N=-1.634192139766D+03 KE= 5.521083286076D+02 Exact polarizability: 63.406 2.699 47.403 -0.747 0.214 44.165 Approx polarizability: 81.661 6.225 69.173 -0.164 -2.691 67.150 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000067 -0.000132599 0.000113169 2 6 0.000637695 0.000297277 0.000377976 3 16 -0.000486751 -0.000289476 -0.000155347 4 1 -0.000073354 -0.000026577 -0.000017429 5 1 0.000082787 0.000167723 -0.000044633 6 1 0.000047453 -0.000109262 -0.000101641 7 8 -0.000161245 0.000084733 -0.000032561 8 1 -0.000030822 -0.000007759 -0.000018413 9 1 -0.000035469 0.000110610 -0.000039694 10 1 0.000019773 -0.000094668 -0.000081427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637695 RMS 0.000195590 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1209505105 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000127 0.000033 -0.000059 Rot= 1.000000 -0.000051 -0.000021 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313371308 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31275741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.47D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.43D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.44D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-13 1.10D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-16 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85172 -19.13719 -10.23026 -10.21079 -7.93801 Alpha occ. eigenvalues -- -5.90189 -5.89846 -5.89179 -1.03651 -0.80589 Alpha occ. eigenvalues -- -0.70351 -0.62643 -0.52799 -0.48003 -0.45072 Alpha occ. eigenvalues -- -0.42173 -0.38646 -0.36354 -0.33734 -0.29638 Alpha occ. eigenvalues -- -0.24923 Alpha virt. eigenvalues -- -0.01479 -0.00003 0.01808 0.02535 0.03650 Alpha virt. eigenvalues -- 0.05044 0.06781 0.07010 0.07496 0.07923 Alpha virt. eigenvalues -- 0.09632 0.10615 0.12340 0.12992 0.15476 Alpha virt. eigenvalues -- 0.15890 0.18544 0.18673 0.20721 0.22251 Alpha virt. eigenvalues -- 0.23137 0.25781 0.26044 0.28221 0.28643 Alpha virt. eigenvalues -- 0.31110 0.33500 0.33738 0.35060 0.38615 Alpha virt. eigenvalues -- 0.39338 0.41345 0.42941 0.45548 0.47012 Alpha virt. eigenvalues -- 0.50533 0.52618 0.56860 0.57996 0.60182 Alpha virt. eigenvalues -- 0.62333 0.65247 0.67136 0.69063 0.72175 Alpha virt. eigenvalues -- 0.77062 0.80844 0.82473 0.84795 0.90367 Alpha virt. eigenvalues -- 0.90914 0.96120 0.99068 1.05804 1.08190 Alpha virt. eigenvalues -- 1.09546 1.18118 1.20546 1.26298 1.26581 Alpha virt. eigenvalues -- 1.33017 1.37602 1.44008 1.46989 1.49300 Alpha virt. eigenvalues -- 1.53951 1.59509 1.66138 1.69864 1.71283 Alpha virt. eigenvalues -- 1.73267 1.78031 1.80819 1.89302 1.92572 Alpha virt. eigenvalues -- 1.99935 2.02765 2.04491 2.10820 2.14284 Alpha virt. eigenvalues -- 2.15315 2.19372 2.23437 2.24553 2.27656 Alpha virt. eigenvalues -- 2.29209 2.31759 2.36131 2.37687 2.40046 Alpha virt. eigenvalues -- 2.47315 2.52500 2.60147 2.67449 2.72387 Alpha virt. eigenvalues -- 2.75287 2.77763 2.78551 2.92828 3.12530 Alpha virt. eigenvalues -- 3.21778 3.25031 3.30559 3.33040 3.41957 Alpha virt. eigenvalues -- 3.44319 3.46949 3.48665 3.52726 3.56987 Alpha virt. eigenvalues -- 3.71812 3.90272 4.18574 4.21566 4.40094 Alpha virt. eigenvalues -- 5.04666 5.36599 5.74441 6.87185 6.95533 Alpha virt. eigenvalues -- 7.00801 7.14220 7.30706 7.90695 17.32608 Alpha virt. eigenvalues -- 17.37454 17.55982 23.85908 23.92015 49.92725 Alpha virt. eigenvalues -- 189.06416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105349 0.057035 0.045001 0.000701 -0.010324 -0.023267 2 C 0.057035 5.305270 0.075146 -0.016777 0.377869 0.399420 3 S 0.045001 0.075146 15.848194 0.280386 -0.047802 -0.041347 4 H 0.000701 -0.016777 0.280386 0.650969 -0.006734 0.005507 5 H -0.010324 0.377869 -0.047802 -0.006734 0.575287 -0.034420 6 H -0.023267 0.399420 -0.041347 0.005507 -0.034420 0.576103 7 O 0.179508 -0.045567 0.016964 0.000018 0.002825 -0.002409 8 H -0.002213 -0.006368 0.000643 -0.000014 -0.001532 0.004067 9 H 0.372596 -0.008515 0.002556 -0.001258 0.006807 -0.009951 10 H 0.442880 -0.048061 -0.010678 0.003118 -0.009129 0.007333 7 8 9 10 1 C 0.179508 -0.002213 0.372596 0.442880 2 C -0.045567 -0.006368 -0.008515 -0.048061 3 S 0.016964 0.000643 0.002556 -0.010678 4 H 0.000018 -0.000014 -0.001258 0.003118 5 H 0.002825 -0.001532 0.006807 -0.009129 6 H -0.002409 0.004067 -0.009951 0.007333 7 O 8.109170 0.252041 -0.036815 -0.057668 8 H 0.252041 0.498499 -0.012278 0.011027 9 H -0.036815 -0.012278 0.605695 -0.042100 10 H -0.057668 0.011027 -0.042100 0.589019 Mulliken charges: 1 1 C -0.167266 2 C -0.089453 3 S -0.169064 4 H 0.084082 5 H 0.147154 6 H 0.118963 7 O -0.418065 8 H 0.256127 9 H 0.123262 10 H 0.114259 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070255 2 C 0.176664 3 S -0.084981 7 O -0.161938 APT charges: 1 1 C 0.499119 2 C 0.125797 3 S -0.123828 4 H 0.018997 5 H -0.028268 6 H -0.017082 7 O -0.654757 8 H 0.247484 9 H -0.046247 10 H -0.021215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431657 2 C 0.080447 3 S -0.104831 7 O -0.407273 Electronic spatial extent (au): = 525.2735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3208 Y= 0.4308 Z= -0.5469 Tot= 0.7665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4182 YY= -32.0987 ZZ= -31.5352 XY= 3.2235 XZ= -4.9858 YZ= -2.8053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0675 YY= 2.2520 ZZ= 2.8155 XY= 3.2235 XZ= -4.9858 YZ= -2.8053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2393 YYY= 1.0434 ZZZ= 0.5826 XYY= 5.0672 XXY= 2.2716 XXZ= -8.2565 XZZ= 4.6286 YZZ= 0.6143 YYZ= 0.3812 XYZ= 0.3305 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3682 YYYY= -87.8267 ZZZZ= -57.8192 XXXY= 34.8941 XXXZ= -29.9151 YYYX= 3.2806 YYYZ= -4.9346 ZZZX= -5.4120 ZZZY= -3.1833 XXYY= -103.2692 XXZZ= -97.3846 YYZZ= -22.0310 XXYZ= -12.8440 YYXZ= -3.1648 ZZXY= 1.7527 N-N= 1.621209505105D+02 E-N=-1.634139157477D+03 KE= 5.521064948269D+02 Exact polarizability: 63.439 2.692 47.399 -0.738 0.220 44.170 Approx polarizability: 81.738 6.213 69.164 -0.123 -2.684 67.176 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006798 0.000220079 -0.000377216 2 6 0.000441677 0.000103864 -0.000012337 3 16 0.000116000 -0.000189512 0.000173159 4 1 -0.000353575 -0.000101992 -0.000073630 5 1 0.000158263 -0.000032732 0.000004244 6 1 -0.000130246 0.000040897 0.000014640 7 8 -0.000241962 -0.000059070 0.000076778 8 1 0.000053144 0.000012079 0.000038113 9 1 0.000005955 -0.000150835 0.000050807 10 1 -0.000042459 0.000157222 0.000105441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441677 RMS 0.000163027 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1158787292 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000127 -0.000033 0.000059 Rot= 1.000000 0.000051 0.000021 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313371314 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31500841D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.51D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.92D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.38D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.16D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.30D-13 1.07D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-16 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85163 -19.13720 -10.23016 -10.21092 -7.93792 Alpha occ. eigenvalues -- -5.90181 -5.89834 -5.89170 -1.03668 -0.80573 Alpha occ. eigenvalues -- -0.70359 -0.62658 -0.52806 -0.48031 -0.45098 Alpha occ. eigenvalues -- -0.42179 -0.38660 -0.36294 -0.33707 -0.29643 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01459 0.00002 0.01819 0.02536 0.03656 Alpha virt. eigenvalues -- 0.05035 0.06786 0.07011 0.07490 0.07928 Alpha virt. eigenvalues -- 0.09583 0.10611 0.12332 0.13011 0.15480 Alpha virt. eigenvalues -- 0.15879 0.18547 0.18675 0.20727 0.22265 Alpha virt. eigenvalues -- 0.23130 0.25785 0.26060 0.28224 0.28644 Alpha virt. eigenvalues -- 0.31144 0.33501 0.33717 0.35056 0.38629 Alpha virt. eigenvalues -- 0.39349 0.41339 0.42989 0.45562 0.47016 Alpha virt. eigenvalues -- 0.50523 0.52610 0.56893 0.57984 0.60209 Alpha virt. eigenvalues -- 0.62321 0.65312 0.67144 0.69040 0.72162 Alpha virt. eigenvalues -- 0.77082 0.80801 0.82435 0.84776 0.90487 Alpha virt. eigenvalues -- 0.90981 0.96096 0.99064 1.05809 1.08179 Alpha virt. eigenvalues -- 1.09515 1.18147 1.20519 1.26278 1.26576 Alpha virt. eigenvalues -- 1.33058 1.37574 1.44106 1.47032 1.49365 Alpha virt. eigenvalues -- 1.53843 1.59437 1.66106 1.69745 1.71340 Alpha virt. eigenvalues -- 1.73199 1.78066 1.80811 1.89307 1.92546 Alpha virt. eigenvalues -- 1.99969 2.02893 2.04586 2.10819 2.14362 Alpha virt. eigenvalues -- 2.15283 2.19403 2.23470 2.24646 2.27655 Alpha virt. eigenvalues -- 2.29216 2.31748 2.36172 2.37607 2.40131 Alpha virt. eigenvalues -- 2.47334 2.52327 2.60206 2.67381 2.72564 Alpha virt. eigenvalues -- 2.75279 2.77781 2.78532 2.92761 3.12616 Alpha virt. eigenvalues -- 3.21858 3.24845 3.30598 3.32992 3.41952 Alpha virt. eigenvalues -- 3.44506 3.46884 3.48724 3.52672 3.56941 Alpha virt. eigenvalues -- 3.71783 3.90304 4.18581 4.21600 4.40324 Alpha virt. eigenvalues -- 5.04700 5.36588 5.74596 6.87204 6.95495 Alpha virt. eigenvalues -- 7.00820 7.14321 7.30692 7.90638 17.32600 Alpha virt. eigenvalues -- 17.37433 17.55992 23.85962 23.92062 49.92736 Alpha virt. eigenvalues -- 189.06361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105052 0.056196 0.045258 0.000560 -0.009975 -0.023250 2 C 0.056196 5.305083 0.074610 -0.015391 0.377135 0.399874 3 S 0.045258 0.074610 15.850434 0.279400 -0.047188 -0.041852 4 H 0.000560 -0.015391 0.279400 0.650611 -0.006633 0.005427 5 H -0.009975 0.377135 -0.047188 -0.006633 0.575316 -0.034425 6 H -0.023250 0.399874 -0.041852 0.005427 -0.034425 0.575744 7 O 0.179633 -0.045519 0.017014 0.000019 0.002780 -0.002443 8 H -0.002635 -0.006089 0.000645 -0.000014 -0.001554 0.004042 9 H 0.372823 -0.008473 0.002522 -0.001251 0.006803 -0.009828 10 H 0.443197 -0.048397 -0.010805 0.003072 -0.009321 0.007378 7 8 9 10 1 C 0.179633 -0.002635 0.372823 0.443197 2 C -0.045519 -0.006089 -0.008473 -0.048397 3 S 0.017014 0.000645 0.002522 -0.010805 4 H 0.000019 -0.000014 -0.001251 0.003072 5 H 0.002780 -0.001554 0.006803 -0.009321 6 H -0.002443 0.004042 -0.009828 0.007378 7 O 8.109190 0.252051 -0.036605 -0.058020 8 H 0.252051 0.498604 -0.012170 0.011075 9 H -0.036605 -0.012170 0.605125 -0.042202 10 H -0.058020 0.011075 -0.042202 0.589896 Mulliken charges: 1 1 C -0.166859 2 C -0.089028 3 S -0.170038 4 H 0.084199 5 H 0.147064 6 H 0.119333 7 O -0.418099 8 H 0.256045 9 H 0.123258 10 H 0.114127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070526 2 C 0.177368 3 S -0.085839 7 O -0.162054 APT charges: 1 1 C 0.498779 2 C 0.126448 3 S -0.124227 4 H 0.018569 5 H -0.027990 6 H -0.016856 7 O -0.654970 8 H 0.247581 9 H -0.045916 10 H -0.021419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431444 2 C 0.081602 3 S -0.105658 7 O -0.407389 Electronic spatial extent (au): = 525.3338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3283 Y= 0.4298 Z= -0.5421 Tot= 0.7658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3860 YY= -32.0922 ZZ= -31.5466 XY= 3.2561 XZ= -4.9998 YZ= -2.7980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0444 YY= 2.2494 ZZ= 2.7950 XY= 3.2561 XZ= -4.9998 YZ= -2.7980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3333 YYY= 1.0568 ZZZ= 0.5912 XYY= 5.0583 XXY= 2.2316 XXZ= -8.1987 XZZ= 4.6464 YZZ= 0.6031 YYZ= 0.3649 XYZ= 0.3584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0894 YYYY= -87.8433 ZZZZ= -57.8394 XXXY= 35.0718 XXXZ= -30.1016 YYYX= 3.2557 YYYZ= -4.9262 ZZZX= -5.4074 ZZZY= -3.1801 XXYY= -103.2392 XXZZ= -97.4223 YYZZ= -22.0183 XXYZ= -12.8566 YYXZ= -3.1913 ZZXY= 1.7430 N-N= 1.621158787292D+02 E-N=-1.634129719949D+03 KE= 5.521068642668D+02 Exact polarizability: 63.472 2.736 47.427 -0.751 0.212 44.173 Approx polarizability: 81.778 6.315 69.220 -0.176 -2.682 67.142 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006706 -0.000227002 0.000376409 2 6 -0.000439159 -0.000096206 0.000011131 3 16 -0.000117710 0.000177556 -0.000161061 4 1 0.000352298 0.000108649 0.000063262 5 1 -0.000158502 0.000032389 -0.000007443 6 1 0.000128539 -0.000044354 -0.000011277 7 8 0.000243003 0.000061387 -0.000078527 8 1 -0.000053941 -0.000012128 -0.000037388 9 1 -0.000005302 0.000152596 -0.000044880 10 1 0.000044068 -0.000152887 -0.000110227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439159 RMS 0.000162051 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1849342035 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000066 0.000025 0.000025 Rot= 1.000000 -0.000001 0.000007 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313369337 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31560817D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.85D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.30D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.19D-10 3.82D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.04D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85166 -19.13725 -10.22991 -10.21062 -7.93795 Alpha occ. eigenvalues -- -5.90183 -5.89839 -5.89172 -1.03734 -0.80592 Alpha occ. eigenvalues -- -0.70374 -0.62653 -0.52848 -0.48046 -0.45111 Alpha occ. eigenvalues -- -0.42181 -0.38648 -0.36308 -0.33701 -0.29646 Alpha occ. eigenvalues -- -0.24923 Alpha virt. eigenvalues -- -0.01471 0.00002 0.01812 0.02539 0.03652 Alpha virt. eigenvalues -- 0.05045 0.06785 0.07014 0.07493 0.07929 Alpha virt. eigenvalues -- 0.09613 0.10623 0.12335 0.13005 0.15478 Alpha virt. eigenvalues -- 0.15895 0.18547 0.18727 0.20768 0.22291 Alpha virt. eigenvalues -- 0.23159 0.25810 0.26081 0.28225 0.28645 Alpha virt. eigenvalues -- 0.31127 0.33515 0.33729 0.35068 0.38638 Alpha virt. eigenvalues -- 0.39367 0.41335 0.42961 0.45591 0.47052 Alpha virt. eigenvalues -- 0.50562 0.52635 0.56878 0.58000 0.60210 Alpha virt. eigenvalues -- 0.62335 0.65298 0.67163 0.69070 0.72183 Alpha virt. eigenvalues -- 0.77066 0.80851 0.82496 0.84789 0.90409 Alpha virt. eigenvalues -- 0.90994 0.96066 0.99087 1.05758 1.08187 Alpha virt. eigenvalues -- 1.09538 1.18175 1.20566 1.26345 1.26686 Alpha virt. eigenvalues -- 1.33107 1.37658 1.44080 1.47008 1.49335 Alpha virt. eigenvalues -- 1.53968 1.59492 1.66178 1.69781 1.71320 Alpha virt. eigenvalues -- 1.73293 1.78101 1.80854 1.89322 1.92554 Alpha virt. eigenvalues -- 1.99973 2.02874 2.04581 2.10835 2.14392 Alpha virt. eigenvalues -- 2.15345 2.19447 2.23516 2.24618 2.27691 Alpha virt. eigenvalues -- 2.29212 2.31769 2.36213 2.37670 2.40132 Alpha virt. eigenvalues -- 2.47386 2.52392 2.60252 2.67453 2.72469 Alpha virt. eigenvalues -- 2.75291 2.77795 2.78674 2.92913 3.12778 Alpha virt. eigenvalues -- 3.21923 3.25108 3.30464 3.32947 3.41889 Alpha virt. eigenvalues -- 3.44448 3.47045 3.48740 3.52790 3.57027 Alpha virt. eigenvalues -- 3.71897 3.90347 4.18637 4.21612 4.40703 Alpha virt. eigenvalues -- 5.04695 5.36757 5.74966 6.87242 6.95501 Alpha virt. eigenvalues -- 7.00901 7.14451 7.30670 7.90660 17.32609 Alpha virt. eigenvalues -- 17.37449 17.55991 23.86082 23.92219 49.92731 Alpha virt. eigenvalues -- 189.06375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107429 0.054230 0.045583 0.000615 -0.010108 -0.023345 2 C 0.054230 5.307496 0.074745 -0.016163 0.377448 0.399468 3 S 0.045583 0.074745 15.849043 0.279992 -0.047746 -0.041533 4 H 0.000615 -0.016163 0.279992 0.650790 -0.006691 0.005475 5 H -0.010108 0.377448 -0.047746 -0.006691 0.575623 -0.034449 6 H -0.023345 0.399468 -0.041533 0.005475 -0.034449 0.576317 7 O 0.179799 -0.045409 0.016924 0.000018 0.002851 -0.002433 8 H -0.002319 -0.006464 0.000648 -0.000014 -0.001551 0.004099 9 H 0.372436 -0.008342 0.002551 -0.001261 0.006877 -0.009997 10 H 0.443326 -0.048625 -0.010711 0.003117 -0.009299 0.007429 7 8 9 10 1 C 0.179799 -0.002319 0.372436 0.443326 2 C -0.045409 -0.006464 -0.008342 -0.048625 3 S 0.016924 0.000648 0.002551 -0.010711 4 H 0.000018 -0.000014 -0.001261 0.003117 5 H 0.002851 -0.001551 0.006877 -0.009299 6 H -0.002433 0.004099 -0.009997 0.007429 7 O 8.108883 0.252209 -0.036997 -0.058274 8 H 0.252209 0.498343 -0.012270 0.011122 9 H -0.036997 -0.012270 0.606309 -0.042202 10 H -0.058274 0.011122 -0.042202 0.590245 Mulliken charges: 1 1 C -0.167646 2 C -0.088385 3 S -0.169496 4 H 0.084121 5 H 0.147045 6 H 0.118969 7 O -0.417571 8 H 0.256196 9 H 0.122896 10 H 0.113871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069121 2 C 0.177629 3 S -0.085375 7 O -0.161375 APT charges: 1 1 C 0.499721 2 C 0.126032 3 S -0.123724 4 H 0.018785 5 H -0.028351 6 H -0.017222 7 O -0.655053 8 H 0.247931 9 H -0.046500 10 H -0.021619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431602 2 C 0.080459 3 S -0.104939 7 O -0.407122 Electronic spatial extent (au): = 525.0887 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3346 Y= 0.4350 Z= -0.5429 Tot= 0.7720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3552 YY= -32.1087 ZZ= -31.5447 XY= 3.2466 XZ= -4.9924 YZ= -2.8035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0190 YY= 2.2275 ZZ= 2.7915 XY= 3.2466 XZ= -4.9924 YZ= -2.8035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4203 YYY= 1.0511 ZZZ= 0.5898 XYY= 5.0667 XXY= 2.2807 XXZ= -8.2326 XZZ= 4.6337 YZZ= 0.6110 YYZ= 0.3756 XYZ= 0.3437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.5595 YYYY= -87.7364 ZZZZ= -57.8344 XXXY= 34.9902 XXXZ= -30.0381 YYYX= 3.2635 YYYZ= -4.9141 ZZZX= -5.4048 ZZZY= -3.1755 XXYY= -103.2108 XXZZ= -97.3826 YYZZ= -22.0178 XXYZ= -12.8479 YYXZ= -3.1763 ZZXY= 1.7451 N-N= 1.621849342035D+02 E-N=-1.634271021827D+03 KE= 5.521136515964D+02 Exact polarizability: 63.410 2.723 47.394 -0.747 0.212 44.169 Approx polarizability: 81.699 6.266 69.153 -0.160 -2.693 67.156 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569564 -0.001494422 -0.000413612 2 6 -0.000650675 0.001044392 0.000206299 3 16 0.000218842 -0.000084174 -0.000016133 4 1 -0.000057714 -0.000019340 -0.000012941 5 1 0.000069434 0.000058887 0.000017674 6 1 -0.000105510 0.000089939 0.000014439 7 8 0.001226748 0.000621703 0.000305972 8 1 -0.000104656 0.000009110 -0.000058783 9 1 0.000032447 -0.000132138 -0.000036005 10 1 -0.000059353 -0.000093957 -0.000006909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494422 RMS 0.000462037 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0522268407 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000066 -0.000025 -0.000025 Rot= 1.000000 0.000001 -0.000007 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313369383 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31169647D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.96D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.35D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.39D-10 3.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.33D-16 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85169 -19.13713 -10.23052 -10.21108 -7.93798 Alpha occ. eigenvalues -- -5.90187 -5.89842 -5.89176 -1.03585 -0.80570 Alpha occ. eigenvalues -- -0.70336 -0.62649 -0.52758 -0.47987 -0.45058 Alpha occ. eigenvalues -- -0.42171 -0.38659 -0.36340 -0.33739 -0.29635 Alpha occ. eigenvalues -- -0.24922 Alpha virt. eigenvalues -- -0.01467 -0.00003 0.01815 0.02533 0.03654 Alpha virt. eigenvalues -- 0.05034 0.06782 0.07008 0.07493 0.07923 Alpha virt. eigenvalues -- 0.09602 0.10604 0.12337 0.12999 0.15478 Alpha virt. eigenvalues -- 0.15874 0.18537 0.18624 0.20681 0.22222 Alpha virt. eigenvalues -- 0.23110 0.25758 0.26022 0.28220 0.28642 Alpha virt. eigenvalues -- 0.31126 0.33486 0.33726 0.35048 0.38606 Alpha virt. eigenvalues -- 0.39319 0.41349 0.42968 0.45519 0.46976 Alpha virt. eigenvalues -- 0.50493 0.52594 0.56875 0.57980 0.60181 Alpha virt. eigenvalues -- 0.62321 0.65260 0.67118 0.69033 0.72154 Alpha virt. eigenvalues -- 0.77079 0.80795 0.82413 0.84782 0.90438 Alpha virt. eigenvalues -- 0.90909 0.96150 0.99045 1.05854 1.08181 Alpha virt. eigenvalues -- 1.09524 1.18091 1.20498 1.26232 1.26473 Alpha virt. eigenvalues -- 1.32970 1.37519 1.44033 1.47014 1.49329 Alpha virt. eigenvalues -- 1.53827 1.59453 1.66066 1.69829 1.71300 Alpha virt. eigenvalues -- 1.73176 1.77998 1.80775 1.89287 1.92562 Alpha virt. eigenvalues -- 1.99931 2.02784 2.04495 2.10805 2.14256 Alpha virt. eigenvalues -- 2.15250 2.19327 2.23393 2.24583 2.27621 Alpha virt. eigenvalues -- 2.29213 2.31739 2.36095 2.37630 2.40040 Alpha virt. eigenvalues -- 2.47264 2.52436 2.60101 2.67378 2.72482 Alpha virt. eigenvalues -- 2.75278 2.77738 2.78414 2.92678 3.12368 Alpha virt. eigenvalues -- 3.21716 3.24762 3.30683 3.33098 3.42021 Alpha virt. eigenvalues -- 3.44378 3.46788 3.48645 3.52610 3.56902 Alpha virt. eigenvalues -- 3.71699 3.90228 4.18518 4.21558 4.39716 Alpha virt. eigenvalues -- 5.04672 5.36425 5.74077 6.87147 6.95527 Alpha virt. eigenvalues -- 7.00720 7.14091 7.30726 7.90675 17.32599 Alpha virt. eigenvalues -- 17.37439 17.55984 23.85788 23.91865 49.92729 Alpha virt. eigenvalues -- 189.06403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103038 0.058939 0.044675 0.000646 -0.010186 -0.023170 2 C 0.058939 5.302901 0.075014 -0.015994 0.377549 0.399829 3 S 0.044675 0.075014 15.849578 0.279789 -0.047244 -0.041667 4 H 0.000646 -0.015994 0.279789 0.650795 -0.006675 0.005459 5 H -0.010186 0.377549 -0.047244 -0.006675 0.574982 -0.034397 6 H -0.023170 0.399829 -0.041667 0.005459 -0.034397 0.575526 7 O 0.179349 -0.045680 0.017054 0.000020 0.002753 -0.002420 8 H -0.002532 -0.005991 0.000639 -0.000014 -0.001535 0.004010 9 H 0.372979 -0.008644 0.002528 -0.001247 0.006733 -0.009782 10 H 0.442750 -0.047830 -0.010772 0.003073 -0.009151 0.007282 7 8 9 10 1 C 0.179349 -0.002532 0.372979 0.442750 2 C -0.045680 -0.005991 -0.008644 -0.047830 3 S 0.017054 0.000639 0.002528 -0.010772 4 H 0.000020 -0.000014 -0.001247 0.003073 5 H 0.002753 -0.001535 0.006733 -0.009151 6 H -0.002420 0.004010 -0.009782 0.007282 7 O 8.109472 0.251881 -0.036425 -0.057417 8 H 0.251881 0.498763 -0.012179 0.010981 9 H -0.036425 -0.012179 0.604518 -0.042102 10 H -0.057417 0.010981 -0.042102 0.588676 Mulliken charges: 1 1 C -0.166487 2 C -0.090093 3 S -0.169593 4 H 0.084150 5 H 0.147170 6 H 0.119329 7 O -0.418585 8 H 0.255977 9 H 0.123621 10 H 0.114510 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071644 2 C 0.176407 3 S -0.085443 7 O -0.162608 APT charges: 1 1 C 0.498188 2 C 0.126203 3 S -0.124324 4 H 0.018781 5 H -0.027909 6 H -0.016712 7 O -0.654674 8 H 0.247133 9 H -0.045668 10 H -0.021018 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431501 2 C 0.081582 3 S -0.105543 7 O -0.407540 Electronic spatial extent (au): = 525.5182 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3144 Y= 0.4256 Z= -0.5460 Tot= 0.7603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4491 YY= -32.0822 ZZ= -31.5370 XY= 3.2331 XZ= -4.9932 YZ= -2.7999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0930 YY= 2.2739 ZZ= 2.8191 XY= 3.2331 XZ= -4.9932 YZ= -2.7999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1526 YYY= 1.0491 ZZZ= 0.5841 XYY= 5.0587 XXY= 2.2225 XXZ= -8.2225 XZZ= 4.6412 YZZ= 0.6063 YYZ= 0.3706 XYZ= 0.3452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.8988 YYYY= -87.9335 ZZZZ= -57.8238 XXXY= 34.9750 XXXZ= -29.9786 YYYX= 3.2729 YYYZ= -4.9470 ZZZX= -5.4147 ZZZY= -3.1881 XXYY= -103.2976 XXZZ= -97.4240 YYZZ= -22.0313 XXYZ= -12.8527 YYXZ= -3.1799 ZZXY= 1.7507 N-N= 1.620522268407D+02 E-N=-1.633998607128D+03 KE= 5.520998272127D+02 Exact polarizability: 63.501 2.705 47.432 -0.742 0.220 44.174 Approx polarizability: 81.816 6.261 69.231 -0.138 -2.673 67.161 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561083 0.001480725 0.000410323 2 6 0.000641989 -0.001035525 -0.000203521 3 16 -0.000218580 0.000082304 0.000016726 4 1 0.000058447 0.000018454 0.000013616 5 1 -0.000070042 -0.000059149 -0.000019110 6 1 0.000103921 -0.000089905 -0.000014844 7 8 -0.001206864 -0.000610251 -0.000309497 8 1 0.000102673 -0.000011441 0.000063227 9 1 -0.000032047 0.000131179 0.000035552 10 1 0.000059418 0.000093609 0.000007528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480725 RMS 0.000456782 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1173812551 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.22D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000066 0.000018 0.000027 Rot= 1.000000 0.000068 0.000001 -0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313369021 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.30957442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.77D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.87D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.27D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85155 -19.13726 -10.23025 -10.21085 -7.93784 Alpha occ. eigenvalues -- -5.90172 -5.89828 -5.89162 -1.03737 -0.80538 Alpha occ. eigenvalues -- -0.70330 -0.62664 -0.52827 -0.48006 -0.45084 Alpha occ. eigenvalues -- -0.42186 -0.38655 -0.36304 -0.33719 -0.29634 Alpha occ. eigenvalues -- -0.24905 Alpha virt. eigenvalues -- -0.01464 0.00007 0.01816 0.02540 0.03657 Alpha virt. eigenvalues -- 0.05045 0.06781 0.07014 0.07509 0.07931 Alpha virt. eigenvalues -- 0.09616 0.10607 0.12337 0.13005 0.15487 Alpha virt. eigenvalues -- 0.15887 0.18552 0.18705 0.20761 0.22228 Alpha virt. eigenvalues -- 0.23122 0.25780 0.26037 0.28221 0.28648 Alpha virt. eigenvalues -- 0.31131 0.33508 0.33725 0.35073 0.38619 Alpha virt. eigenvalues -- 0.39359 0.41364 0.42967 0.45597 0.47020 Alpha virt. eigenvalues -- 0.50486 0.52593 0.56900 0.57993 0.60210 Alpha virt. eigenvalues -- 0.62333 0.65324 0.67149 0.69051 0.72186 Alpha virt. eigenvalues -- 0.77066 0.80824 0.82432 0.84783 0.90432 Alpha virt. eigenvalues -- 0.90934 0.96084 0.99024 1.05837 1.08133 Alpha virt. eigenvalues -- 1.09513 1.18128 1.20513 1.26258 1.26555 Alpha virt. eigenvalues -- 1.33029 1.37579 1.44080 1.47025 1.49368 Alpha virt. eigenvalues -- 1.53917 1.59493 1.66141 1.69854 1.71285 Alpha virt. eigenvalues -- 1.73200 1.78080 1.80824 1.89299 1.92534 Alpha virt. eigenvalues -- 1.99927 2.02862 2.04573 2.10846 2.14340 Alpha virt. eigenvalues -- 2.15335 2.19427 2.23503 2.24640 2.27666 Alpha virt. eigenvalues -- 2.29251 2.31743 2.36208 2.37665 2.40120 Alpha virt. eigenvalues -- 2.47314 2.52398 2.60178 2.67393 2.72497 Alpha virt. eigenvalues -- 2.75226 2.77764 2.78466 2.92773 3.12374 Alpha virt. eigenvalues -- 3.21786 3.24839 3.30838 3.33160 3.42041 Alpha virt. eigenvalues -- 3.44360 3.46877 3.48648 3.52727 3.56897 Alpha virt. eigenvalues -- 3.71829 3.90225 4.18517 4.21605 4.39620 Alpha virt. eigenvalues -- 5.04694 5.36748 5.74920 6.87231 6.95492 Alpha virt. eigenvalues -- 7.00862 7.14385 7.30650 7.90670 17.32615 Alpha virt. eigenvalues -- 17.37459 17.55993 23.85781 23.92203 49.92723 Alpha virt. eigenvalues -- 189.06392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100103 0.060788 0.045058 0.000638 -0.010212 -0.023344 2 C 0.060788 5.301940 0.075305 -0.016312 0.377594 0.399720 3 S 0.045058 0.075305 15.848994 0.280039 -0.047426 -0.041657 4 H 0.000638 -0.016312 0.280039 0.650891 -0.006669 0.005482 5 H -0.010212 0.377594 -0.047426 -0.006669 0.575197 -0.034427 6 H -0.023344 0.399720 -0.041657 0.005482 -0.034427 0.575920 7 O 0.179374 -0.045745 0.016972 0.000019 0.002856 -0.002395 8 H -0.002430 -0.006400 0.000630 -0.000014 -0.001539 0.004048 9 H 0.373115 -0.008701 0.002599 -0.001246 0.006743 -0.009796 10 H 0.443223 -0.048318 -0.010683 0.003087 -0.009146 0.007315 7 8 9 10 1 C 0.179374 -0.002430 0.373115 0.443223 2 C -0.045745 -0.006400 -0.008701 -0.048318 3 S 0.016972 0.000630 0.002599 -0.010683 4 H 0.000019 -0.000014 -0.001246 0.003087 5 H 0.002856 -0.001539 0.006743 -0.009146 6 H -0.002395 0.004048 -0.009796 0.007315 7 O 8.109005 0.252335 -0.036761 -0.058183 8 H 0.252335 0.498300 -0.012296 0.011115 9 H -0.036761 -0.012296 0.605593 -0.042254 10 H -0.058183 0.011115 -0.042254 0.589859 Mulliken charges: 1 1 C -0.166313 2 C -0.089870 3 S -0.169831 4 H 0.084085 5 H 0.147030 6 H 0.119135 7 O -0.417478 8 H 0.256251 9 H 0.123005 10 H 0.113986 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070678 2 C 0.176295 3 S -0.085746 7 O -0.161227 APT charges: 1 1 C 0.500738 2 C 0.125926 3 S -0.124194 4 H 0.018742 5 H -0.028278 6 H -0.017131 7 O -0.655784 8 H 0.248053 9 H -0.046427 10 H -0.021645 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432666 2 C 0.080518 3 S -0.105453 7 O -0.407732 Electronic spatial extent (au): = 525.3056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3393 Y= 0.4323 Z= -0.5447 Tot= 0.7737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3703 YY= -32.0946 ZZ= -31.5435 XY= 3.2375 XZ= -4.9896 YZ= -2.7964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0341 YY= 2.2416 ZZ= 2.7926 XY= 3.2375 XZ= -4.9896 YZ= -2.7964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4343 YYY= 1.0525 ZZZ= 0.5874 XYY= 5.0721 XXY= 2.2539 XXZ= -8.2407 XZZ= 4.6408 YZZ= 0.6099 YYZ= 0.3730 XYZ= 0.3474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.9147 YYYY= -87.9332 ZZZZ= -57.8456 XXXY= 35.0677 XXXZ= -29.9870 YYYX= 3.3320 YYYZ= -4.9338 ZZZX= -5.3967 ZZZY= -3.1934 XXYY= -103.2370 XXZZ= -97.3875 YYZZ= -22.0378 XXYZ= -12.8389 YYXZ= -3.1694 ZZXY= 1.7648 N-N= 1.621173812551D+02 E-N=-1.634133469526D+03 KE= 5.521067921122D+02 Exact polarizability: 63.423 2.696 47.437 -0.746 0.221 44.175 Approx polarizability: 81.694 6.235 69.226 -0.150 -2.674 67.161 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001724971 0.000452817 0.000291317 2 6 0.000624584 -0.000794903 -0.000463489 3 16 0.000009699 -0.000048504 0.000134167 4 1 -0.000071296 -0.000027214 -0.000014292 5 1 0.000036984 -0.000142978 -0.000006045 6 1 0.000132332 -0.000041883 0.000002463 7 8 0.001324129 0.000456929 0.000132429 8 1 -0.000036411 0.000017071 -0.000041061 9 1 -0.000121497 0.000124832 -0.000010360 10 1 -0.000173554 0.000003834 -0.000025130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724971 RMS 0.000469538 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1198849597 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000066 -0.000018 -0.000027 Rot= 1.000000 -0.000068 -0.000001 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313369008 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31804498D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.81D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.94D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.31D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85180 -19.13713 -10.23018 -10.21086 -7.93809 Alpha occ. eigenvalues -- -5.90198 -5.89853 -5.89187 -1.03583 -0.80624 Alpha occ. eigenvalues -- -0.70380 -0.62637 -0.52779 -0.48027 -0.45086 Alpha occ. eigenvalues -- -0.42167 -0.38652 -0.36344 -0.33722 -0.29646 Alpha occ. eigenvalues -- -0.24940 Alpha virt. eigenvalues -- -0.01474 -0.00008 0.01811 0.02532 0.03649 Alpha virt. eigenvalues -- 0.05035 0.06786 0.07008 0.07477 0.07921 Alpha virt. eigenvalues -- 0.09599 0.10619 0.12335 0.12999 0.15469 Alpha virt. eigenvalues -- 0.15882 0.18538 0.18641 0.20688 0.22286 Alpha virt. eigenvalues -- 0.23146 0.25782 0.26072 0.28225 0.28639 Alpha virt. eigenvalues -- 0.31122 0.33494 0.33730 0.35043 0.38625 Alpha virt. eigenvalues -- 0.39327 0.41321 0.42963 0.45513 0.47007 Alpha virt. eigenvalues -- 0.50571 0.52636 0.56852 0.57987 0.60182 Alpha virt. eigenvalues -- 0.62323 0.65235 0.67132 0.69052 0.72151 Alpha virt. eigenvalues -- 0.77079 0.80821 0.82479 0.84787 0.90420 Alpha virt. eigenvalues -- 0.90966 0.96131 0.99108 1.05776 1.08235 Alpha virt. eigenvalues -- 1.09547 1.18138 1.20551 1.26320 1.26603 Alpha virt. eigenvalues -- 1.33047 1.37597 1.44034 1.46997 1.49296 Alpha virt. eigenvalues -- 1.53877 1.59452 1.66103 1.69755 1.71336 Alpha virt. eigenvalues -- 1.73267 1.78019 1.80805 1.89310 1.92582 Alpha virt. eigenvalues -- 1.99978 2.02796 2.04503 2.10793 2.14301 Alpha virt. eigenvalues -- 2.15268 2.19348 2.23405 2.24561 2.27646 Alpha virt. eigenvalues -- 2.29174 2.31765 2.36097 2.37638 2.40053 Alpha virt. eigenvalues -- 2.47335 2.52430 2.60175 2.67438 2.72452 Alpha virt. eigenvalues -- 2.75340 2.77766 2.78629 2.92815 3.12773 Alpha virt. eigenvalues -- 3.21847 3.25037 3.30315 3.32875 3.41871 Alpha virt. eigenvalues -- 3.44467 3.46957 3.48738 3.52676 3.57033 Alpha virt. eigenvalues -- 3.71767 3.90350 4.18639 4.21564 4.40800 Alpha virt. eigenvalues -- 5.04672 5.36436 5.74123 6.87158 6.95536 Alpha virt. eigenvalues -- 7.00759 7.14156 7.30746 7.90664 17.32593 Alpha virt. eigenvalues -- 17.37430 17.55981 23.86091 23.91881 49.92737 Alpha virt. eigenvalues -- 189.06387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.110391 0.052352 0.045201 0.000623 -0.010082 -0.023171 2 C 0.052352 5.308502 0.074449 -0.015846 0.377402 0.399579 3 S 0.045201 0.074449 15.849631 0.279741 -0.047562 -0.041543 4 H 0.000623 -0.015846 0.279741 0.650695 -0.006697 0.005452 5 H -0.010082 0.377402 -0.047562 -0.006697 0.575408 -0.034419 6 H -0.023171 0.399579 -0.041543 0.005452 -0.034419 0.575922 7 O 0.179774 -0.045351 0.017006 0.000018 0.002747 -0.002457 8 H -0.002424 -0.006053 0.000657 -0.000014 -0.001547 0.004061 9 H 0.372305 -0.008289 0.002480 -0.001262 0.006868 -0.009983 10 H 0.442853 -0.048133 -0.010802 0.003104 -0.009304 0.007395 7 8 9 10 1 C 0.179774 -0.002424 0.372305 0.442853 2 C -0.045351 -0.006053 -0.008289 -0.048133 3 S 0.017006 0.000657 0.002480 -0.010802 4 H 0.000018 -0.000014 -0.001262 0.003104 5 H 0.002747 -0.001547 0.006868 -0.009304 6 H -0.002457 0.004061 -0.009983 0.007395 7 O 8.109343 0.251757 -0.036659 -0.057507 8 H 0.251757 0.498805 -0.012152 0.010989 9 H -0.036659 -0.012152 0.605231 -0.042051 10 H -0.057507 0.010989 -0.042051 0.589060 Mulliken charges: 1 1 C -0.167823 2 C -0.088612 3 S -0.169259 4 H 0.084186 5 H 0.147185 6 H 0.119163 7 O -0.418670 8 H 0.255921 9 H 0.123513 10 H 0.114396 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070086 2 C 0.177737 3 S -0.085073 7 O -0.162749 APT charges: 1 1 C 0.497205 2 C 0.126295 3 S -0.123859 4 H 0.018825 5 H -0.027984 6 H -0.016802 7 O -0.653957 8 H 0.247014 9 H -0.045742 10 H -0.020993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430470 2 C 0.081508 3 S -0.105035 7 O -0.406943 Electronic spatial extent (au): = 525.3013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3098 Y= 0.4283 Z= -0.5443 Tot= 0.7587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4339 YY= -32.0963 ZZ= -31.5381 XY= 3.2421 XZ= -4.9960 YZ= -2.8069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0778 YY= 2.2598 ZZ= 2.8180 XY= 3.2421 XZ= -4.9960 YZ= -2.8069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1391 YYY= 1.0477 ZZZ= 0.5865 XYY= 5.0534 XXY= 2.2493 XXZ= -8.2144 XZZ= 4.6341 YZZ= 0.6074 YYZ= 0.3732 XYZ= 0.3415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.5432 YYYY= -87.7366 ZZZZ= -57.8126 XXXY= 34.8976 XXXZ= -30.0298 YYYX= 3.2046 YYYZ= -4.9273 ZZZX= -5.4228 ZZZY= -3.1702 XXYY= -103.2713 XXZZ= -97.4190 YYZZ= -22.0113 XXYZ= -12.8618 YYXZ= -3.1867 ZZXY= 1.7311 N-N= 1.621198849597D+02 E-N=-1.634136392445D+03 KE= 5.521067212239D+02 Exact polarizability: 63.489 2.732 47.389 -0.744 0.211 44.168 Approx polarizability: 81.823 6.292 69.157 -0.149 -2.691 67.156 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001720589 -0.000476765 -0.000297006 2 6 -0.000637715 0.000810239 0.000466716 3 16 -0.000010204 0.000047122 -0.000133258 4 1 0.000072099 0.000026154 0.000014811 5 1 -0.000037922 0.000143617 0.000005765 6 1 -0.000133440 0.000041324 -0.000002484 7 8 -0.001305287 -0.000444991 -0.000132413 8 1 0.000035660 -0.000017318 0.000042103 9 1 0.000122535 -0.000125437 0.000010373 10 1 0.000173685 -0.000003945 0.000025395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720589 RMS 0.000469364 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1111286300 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000209 0.000017 0.000071 Rot= 1.000000 0.000201 -0.000006 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313368827 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31516054D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.96D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.35D-04 2.34D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.46D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-16 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85175 -19.13709 -10.23020 -10.21078 -7.93803 Alpha occ. eigenvalues -- -5.90192 -5.89848 -5.89181 -1.03615 -0.80589 Alpha occ. eigenvalues -- -0.70366 -0.62644 -0.52795 -0.48013 -0.45055 Alpha occ. eigenvalues -- -0.42172 -0.38605 -0.36327 -0.33735 -0.29646 Alpha occ. eigenvalues -- -0.24931 Alpha virt. eigenvalues -- -0.01473 0.00003 0.01808 0.02539 0.03645 Alpha virt. eigenvalues -- 0.05044 0.06781 0.07015 0.07486 0.07925 Alpha virt. eigenvalues -- 0.09625 0.10606 0.12337 0.13012 0.15489 Alpha virt. eigenvalues -- 0.15900 0.18564 0.18633 0.20705 0.22250 Alpha virt. eigenvalues -- 0.23134 0.25799 0.26049 0.28223 0.28653 Alpha virt. eigenvalues -- 0.31119 0.33500 0.33721 0.35072 0.38611 Alpha virt. eigenvalues -- 0.39332 0.41342 0.42964 0.45554 0.47025 Alpha virt. eigenvalues -- 0.50531 0.52611 0.56901 0.57994 0.60203 Alpha virt. eigenvalues -- 0.62346 0.65346 0.67141 0.69050 0.72199 Alpha virt. eigenvalues -- 0.77060 0.80773 0.82449 0.84798 0.90465 Alpha virt. eigenvalues -- 0.90960 0.96104 0.99097 1.05791 1.08211 Alpha virt. eigenvalues -- 1.09549 1.18156 1.20565 1.26279 1.26582 Alpha virt. eigenvalues -- 1.32940 1.37537 1.44094 1.47006 1.49316 Alpha virt. eigenvalues -- 1.53985 1.59505 1.66087 1.69764 1.71324 Alpha virt. eigenvalues -- 1.73258 1.78003 1.80807 1.89308 1.92455 Alpha virt. eigenvalues -- 1.99930 2.02839 2.04520 2.10795 2.14351 Alpha virt. eigenvalues -- 2.15274 2.19375 2.23442 2.24562 2.27620 Alpha virt. eigenvalues -- 2.29236 2.31697 2.36182 2.37666 2.40013 Alpha virt. eigenvalues -- 2.47323 2.52304 2.60214 2.67352 2.72459 Alpha virt. eigenvalues -- 2.75245 2.77759 2.78614 2.92777 3.12574 Alpha virt. eigenvalues -- 3.21799 3.24995 3.30651 3.32981 3.42026 Alpha virt. eigenvalues -- 3.44446 3.46900 3.48719 3.52693 3.56972 Alpha virt. eigenvalues -- 3.71800 3.90264 4.18612 4.21615 4.40317 Alpha virt. eigenvalues -- 5.04690 5.36379 5.74523 6.87215 6.95419 Alpha virt. eigenvalues -- 7.00761 7.14381 7.30705 7.90689 17.32595 Alpha virt. eigenvalues -- 17.37451 17.55983 23.85956 23.91977 49.92738 Alpha virt. eigenvalues -- 189.06409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104640 0.057236 0.044209 0.000914 -0.010624 -0.023257 2 C 0.057236 5.303534 0.076447 -0.016888 0.378042 0.399477 3 S 0.044209 0.076447 15.847732 0.280228 -0.047248 -0.041711 4 H 0.000914 -0.016888 0.280228 0.650958 -0.006662 0.005513 5 H -0.010624 0.378042 -0.047248 -0.006662 0.575117 -0.034432 6 H -0.023257 0.399477 -0.041711 0.005513 -0.034432 0.576336 7 O 0.179764 -0.045061 0.017013 0.000015 0.002787 -0.002489 8 H -0.002245 -0.006469 0.000617 -0.000014 -0.001536 0.004035 9 H 0.371933 -0.007745 0.002554 -0.001263 0.006779 -0.009903 10 H 0.443676 -0.048880 -0.010795 0.003120 -0.009241 0.007403 7 8 9 10 1 C 0.179764 -0.002245 0.371933 0.443676 2 C -0.045061 -0.006469 -0.007745 -0.048880 3 S 0.017013 0.000617 0.002554 -0.010795 4 H 0.000015 -0.000014 -0.001263 0.003120 5 H 0.002787 -0.001536 0.006779 -0.009241 6 H -0.002489 0.004035 -0.009903 0.007403 7 O 8.108960 0.252300 -0.036479 -0.058099 8 H 0.252300 0.498346 -0.012077 0.011030 9 H -0.036479 -0.012077 0.604935 -0.042180 10 H -0.058099 0.011030 -0.042180 0.589856 Mulliken charges: 1 1 C -0.166247 2 C -0.089692 3 S -0.169045 4 H 0.084081 5 H 0.147017 6 H 0.119028 7 O -0.418711 8 H 0.256014 9 H 0.123444 10 H 0.114111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071308 2 C 0.176353 3 S -0.084965 7 O -0.162697 APT charges: 1 1 C 0.498737 2 C 0.126339 3 S -0.123892 4 H 0.018868 5 H -0.027932 6 H -0.017258 7 O -0.655045 8 H 0.247377 9 H -0.045688 10 H -0.021507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431543 2 C 0.081148 3 S -0.105024 7 O -0.407667 Electronic spatial extent (au): = 525.3202 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3248 Y= 0.4316 Z= -0.5470 Tot= 0.7688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3778 YY= -32.1019 ZZ= -31.5393 XY= 3.2445 XZ= -4.9802 YZ= -2.7899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0382 YY= 2.2378 ZZ= 2.8004 XY= 3.2445 XZ= -4.9802 YZ= -2.7899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3630 YYY= 1.0499 ZZZ= 0.5831 XYY= 5.0682 XXY= 2.3075 XXZ= -8.2686 XZZ= 4.6173 YZZ= 0.6041 YYZ= 0.3683 XYZ= 0.3452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.8495 YYYY= -87.8391 ZZZZ= -57.8418 XXXY= 35.0742 XXXZ= -30.0230 YYYX= 3.2618 YYYZ= -4.9091 ZZZX= -5.4123 ZZZY= -3.1929 XXYY= -103.2443 XXZZ= -97.4302 YYZZ= -22.0113 XXYZ= -12.8424 YYXZ= -3.1787 ZZXY= 1.7375 N-N= 1.621111286300D+02 E-N=-1.634120478409D+03 KE= 5.521056159208D+02 Exact polarizability: 63.487 2.718 47.404 -0.726 0.215 44.170 Approx polarizability: 81.806 6.263 69.175 -0.098 -2.681 67.170 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587944 -0.000071830 0.000804222 2 6 0.000105753 0.000394246 -0.000898398 3 16 0.000293335 -0.000065147 0.000489774 4 1 -0.000292676 -0.000104606 -0.000064516 5 1 -0.000202447 -0.000133761 0.000021694 6 1 0.000014860 0.000189178 0.000090211 7 8 -0.000228487 -0.000193180 -0.000140702 8 1 -0.000317745 -0.000062027 -0.000128008 9 1 0.000183034 0.000204600 -0.000045296 10 1 -0.000143572 -0.000157473 -0.000128982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898398 RMS 0.000309610 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1257009433 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000209 -0.000017 -0.000071 Rot= 1.000000 -0.000201 0.000006 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313368813 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31260125D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.85D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.18D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.32D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85160 -19.13729 -10.23023 -10.21093 -7.93790 Alpha occ. eigenvalues -- -5.90179 -5.89833 -5.89167 -1.03703 -0.80573 Alpha occ. eigenvalues -- -0.70345 -0.62657 -0.52810 -0.48020 -0.45114 Alpha occ. eigenvalues -- -0.42180 -0.38702 -0.36322 -0.33704 -0.29634 Alpha occ. eigenvalues -- -0.24914 Alpha virt. eigenvalues -- -0.01465 -0.00003 0.01819 0.02533 0.03661 Alpha virt. eigenvalues -- 0.05035 0.06786 0.07006 0.07500 0.07927 Alpha virt. eigenvalues -- 0.09590 0.10620 0.12335 0.12991 0.15467 Alpha virt. eigenvalues -- 0.15869 0.18528 0.18713 0.20743 0.22264 Alpha virt. eigenvalues -- 0.23134 0.25767 0.26054 0.28222 0.28635 Alpha virt. eigenvalues -- 0.31135 0.33501 0.33734 0.35044 0.38633 Alpha virt. eigenvalues -- 0.39354 0.41342 0.42965 0.45556 0.47003 Alpha virt. eigenvalues -- 0.50525 0.52616 0.56852 0.57986 0.60188 Alpha virt. eigenvalues -- 0.62309 0.65213 0.67140 0.69053 0.72138 Alpha virt. eigenvalues -- 0.77085 0.80870 0.82463 0.84773 0.90389 Alpha virt. eigenvalues -- 0.90938 0.96112 0.99034 1.05822 1.08157 Alpha virt. eigenvalues -- 1.09514 1.18109 1.20500 1.26291 1.26582 Alpha virt. eigenvalues -- 1.33139 1.37639 1.44020 1.47016 1.49350 Alpha virt. eigenvalues -- 1.53811 1.59441 1.66156 1.69847 1.71296 Alpha virt. eigenvalues -- 1.73208 1.78095 1.80822 1.89301 1.92662 Alpha virt. eigenvalues -- 1.99972 2.02818 2.04555 2.10842 2.14299 Alpha virt. eigenvalues -- 2.15324 2.19401 2.23466 2.24637 2.27691 Alpha virt. eigenvalues -- 2.29188 2.31808 2.36123 2.37638 2.40158 Alpha virt. eigenvalues -- 2.47325 2.52521 2.60143 2.67482 2.72491 Alpha virt. eigenvalues -- 2.75323 2.77780 2.78465 2.92810 3.12570 Alpha virt. eigenvalues -- 3.21833 3.24882 3.30507 3.33053 3.41887 Alpha virt. eigenvalues -- 3.44378 3.46933 3.48668 3.52709 3.56956 Alpha virt. eigenvalues -- 3.71795 3.90309 4.18542 4.21553 4.40101 Alpha virt. eigenvalues -- 5.04677 5.36808 5.74511 6.87172 6.95608 Alpha virt. eigenvalues -- 7.00860 7.14160 7.30692 7.90645 17.32613 Alpha virt. eigenvalues -- 17.37437 17.55991 23.85913 23.92101 49.92722 Alpha virt. eigenvalues -- 189.06369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105780 0.055975 0.046055 0.000345 -0.009672 -0.023264 2 C 0.055975 5.306838 0.073314 -0.015270 0.376958 0.399822 3 S 0.046055 0.073314 15.850893 0.279553 -0.047744 -0.041489 4 H 0.000345 -0.015270 0.279553 0.650626 -0.006705 0.005421 5 H -0.009672 0.376958 -0.047744 -0.006705 0.575486 -0.034413 6 H -0.023264 0.399822 -0.041489 0.005421 -0.034413 0.575507 7 O 0.179369 -0.046029 0.016965 0.000022 0.002817 -0.002364 8 H -0.002608 -0.005985 0.000670 -0.000014 -0.001550 0.004074 9 H 0.373496 -0.009250 0.002523 -0.001245 0.006830 -0.009876 10 H 0.442400 -0.047577 -0.010688 0.003071 -0.009209 0.007308 7 8 9 10 1 C 0.179369 -0.002608 0.373496 0.442400 2 C -0.046029 -0.005985 -0.009250 -0.047577 3 S 0.016965 0.000670 0.002523 -0.010688 4 H 0.000022 -0.000014 -0.001245 0.003071 5 H 0.002817 -0.001550 0.006830 -0.009209 6 H -0.002364 0.004074 -0.009876 0.007308 7 O 8.109418 0.251792 -0.036943 -0.057590 8 H 0.251792 0.498759 -0.012374 0.011073 9 H -0.036943 -0.012374 0.605885 -0.042123 10 H -0.057590 0.011073 -0.042123 0.589060 Mulliken charges: 1 1 C -0.167878 2 C -0.088796 3 S -0.170052 4 H 0.084195 5 H 0.147202 6 H 0.119274 7 O -0.417457 8 H 0.256162 9 H 0.123076 10 H 0.114274 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069473 2 C 0.177679 3 S -0.085857 7 O -0.161295 APT charges: 1 1 C 0.499172 2 C 0.125885 3 S -0.124161 4 H 0.018701 5 H -0.028323 6 H -0.016674 7 O -0.654684 8 H 0.247686 9 H -0.046476 10 H -0.021127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431569 2 C 0.080889 3 S -0.105460 7 O -0.406998 Electronic spatial extent (au): = 525.2871 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3243 Y= 0.4290 Z= -0.5419 Tot= 0.7635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4265 YY= -32.0890 ZZ= -31.5425 XY= 3.2351 XZ= -5.0054 YZ= -2.8134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0738 YY= 2.2637 ZZ= 2.8102 XY= 3.2351 XZ= -5.0054 YZ= -2.8134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2102 YYY= 1.0504 ZZZ= 0.5907 XYY= 5.0572 XXY= 2.1957 XXZ= -8.1863 XZZ= 4.6576 YZZ= 0.6133 YYZ= 0.3779 XYZ= 0.3438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.6071 YYYY= -87.8307 ZZZZ= -57.8168 XXXY= 34.8916 XXXZ= -29.9933 YYYX= 3.2747 YYYZ= -4.9518 ZZZX= -5.4071 ZZZY= -3.1706 XXYY= -103.2642 XXZZ= -97.3769 YYZZ= -22.0380 XXYZ= -12.8581 YYXZ= -3.1773 ZZXY= 1.7582 N-N= 1.621257009433D+02 E-N=-1.634148406258D+03 KE= 5.521077407714D+02 Exact polarizability: 63.424 2.711 47.422 -0.763 0.216 44.173 Approx polarizability: 81.710 6.264 69.209 -0.201 -2.684 67.148 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000592697 0.000062933 -0.000803774 2 6 -0.000104628 -0.000389169 0.000900729 3 16 -0.000295085 0.000060673 -0.000486232 4 1 0.000292934 0.000105576 0.000062112 5 1 0.000202021 0.000131976 -0.000027408 6 1 -0.000016287 -0.000191185 -0.000087735 7 8 0.000236543 0.000206321 0.000129579 8 1 0.000315802 0.000054869 0.000138620 9 1 -0.000183687 -0.000204045 0.000050228 10 1 0.000145083 0.000162051 0.000123882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900729 RMS 0.000310071 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1371616447 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000009 0.000016 -0.000034 Rot= 1.000000 0.000052 -0.000029 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313367290 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31431623D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.94D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.35D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.42D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.41D-10 3.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85179 -19.13727 -10.23010 -10.21080 -7.93807 Alpha occ. eigenvalues -- -5.90196 -5.89851 -5.89185 -1.03685 -0.80587 Alpha occ. eigenvalues -- -0.70354 -0.62640 -0.52795 -0.48040 -0.45085 Alpha occ. eigenvalues -- -0.42179 -0.38621 -0.36340 -0.33752 -0.29646 Alpha occ. eigenvalues -- -0.24932 Alpha virt. eigenvalues -- -0.01480 0.00001 0.01803 0.02535 0.03650 Alpha virt. eigenvalues -- 0.05044 0.06782 0.07013 0.07489 0.07925 Alpha virt. eigenvalues -- 0.09617 0.10612 0.12342 0.13001 0.15482 Alpha virt. eigenvalues -- 0.15899 0.18536 0.18684 0.20740 0.22263 Alpha virt. eigenvalues -- 0.23131 0.25782 0.26033 0.28222 0.28651 Alpha virt. eigenvalues -- 0.31120 0.33497 0.33736 0.35071 0.38617 Alpha virt. eigenvalues -- 0.39349 0.41329 0.42966 0.45547 0.46997 Alpha virt. eigenvalues -- 0.50542 0.52632 0.56865 0.57998 0.60205 Alpha virt. eigenvalues -- 0.62342 0.65223 0.67143 0.69026 0.72160 Alpha virt. eigenvalues -- 0.77039 0.80804 0.82466 0.84775 0.90442 Alpha virt. eigenvalues -- 0.90942 0.96126 0.99035 1.05780 1.08188 Alpha virt. eigenvalues -- 1.09519 1.18156 1.20484 1.26328 1.26615 Alpha virt. eigenvalues -- 1.33018 1.37630 1.44074 1.47011 1.49364 Alpha virt. eigenvalues -- 1.53888 1.59506 1.66180 1.69695 1.71386 Alpha virt. eigenvalues -- 1.73223 1.78092 1.80928 1.89255 1.92673 Alpha virt. eigenvalues -- 1.99847 2.02746 2.04599 2.10836 2.14323 Alpha virt. eigenvalues -- 2.15303 2.19379 2.23402 2.24574 2.27654 Alpha virt. eigenvalues -- 2.29203 2.31789 2.36162 2.37590 2.40116 Alpha virt. eigenvalues -- 2.47363 2.52531 2.60114 2.67505 2.72540 Alpha virt. eigenvalues -- 2.75244 2.77764 2.78494 2.92753 3.12633 Alpha virt. eigenvalues -- 3.21864 3.24957 3.30663 3.32933 3.41885 Alpha virt. eigenvalues -- 3.44427 3.46938 3.48838 3.52669 3.56993 Alpha virt. eigenvalues -- 3.71820 3.90353 4.18585 4.21600 4.40279 Alpha virt. eigenvalues -- 5.04701 5.36799 5.74419 6.87170 6.95623 Alpha virt. eigenvalues -- 7.00856 7.14131 7.30710 7.90681 17.32587 Alpha virt. eigenvalues -- 17.37446 17.55973 23.85969 23.92072 49.92731 Alpha virt. eigenvalues -- 189.06398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104824 0.057273 0.045032 0.000646 -0.010404 -0.023205 2 C 0.057273 5.304495 0.075739 -0.016501 0.377281 0.399696 3 S 0.045032 0.075739 15.847947 0.280135 -0.046974 -0.041992 4 H 0.000646 -0.016501 0.280135 0.650925 -0.006673 0.005517 5 H -0.010404 0.377281 -0.046974 -0.006673 0.575392 -0.034424 6 H -0.023205 0.399696 -0.041992 0.005517 -0.034424 0.576306 7 O 0.179063 -0.045424 0.016930 0.000018 0.002838 -0.002497 8 H -0.002604 -0.005882 0.000611 -0.000013 -0.001575 0.004053 9 H 0.373358 -0.008689 0.002531 -0.001252 0.006817 -0.009896 10 H 0.442879 -0.048349 -0.010799 0.003143 -0.009256 0.007381 7 8 9 10 1 C 0.179063 -0.002604 0.373358 0.442879 2 C -0.045424 -0.005882 -0.008689 -0.048349 3 S 0.016930 0.000611 0.002531 -0.010799 4 H 0.000018 -0.000013 -0.001252 0.003143 5 H 0.002838 -0.001575 0.006817 -0.009256 6 H -0.002497 0.004053 -0.009896 0.007381 7 O 8.109422 0.251737 -0.036866 -0.057625 8 H 0.251737 0.498873 -0.012348 0.011075 9 H -0.036866 -0.012348 0.605460 -0.042136 10 H -0.057625 0.011075 -0.042136 0.589618 Mulliken charges: 1 1 C -0.166863 2 C -0.089639 3 S -0.169160 4 H 0.084055 5 H 0.146978 6 H 0.119060 7 O -0.417595 8 H 0.256074 9 H 0.123020 10 H 0.114069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070227 2 C 0.176399 3 S -0.085105 7 O -0.161521 APT charges: 1 1 C 0.498399 2 C 0.126225 3 S -0.123649 4 H 0.018798 5 H -0.028120 6 H -0.017278 7 O -0.654134 8 H 0.247460 9 H -0.046197 10 H -0.021504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430698 2 C 0.080827 3 S -0.104850 7 O -0.406674 Electronic spatial extent (au): = 525.2252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3167 Y= 0.4293 Z= -0.5477 Tot= 0.7646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4206 YY= -32.1050 ZZ= -31.5336 XY= 3.2274 XZ= -4.9782 YZ= -2.8016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0676 YY= 2.2481 ZZ= 2.8195 XY= 3.2274 XZ= -4.9782 YZ= -2.8016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1440 YYY= 1.0467 ZZZ= 0.5776 XYY= 5.0490 XXY= 2.2246 XXZ= -8.2476 XZZ= 4.6495 YZZ= 0.6092 YYZ= 0.3685 XYZ= 0.3528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.5107 YYYY= -87.8065 ZZZZ= -57.8313 XXXY= 34.8201 XXXZ= -29.9011 YYYX= 3.2683 YYYZ= -4.9217 ZZZX= -5.4192 ZZZY= -3.1876 XXYY= -103.2773 XXZZ= -97.3536 YYZZ= -22.0236 XXYZ= -12.8179 YYXZ= -3.1658 ZZXY= 1.7565 N-N= 1.621371616447D+02 E-N=-1.634171212122D+03 KE= 5.521085254719D+02 Exact polarizability: 63.437 2.703 47.399 -0.728 0.218 44.174 Approx polarizability: 81.751 6.238 69.169 -0.098 -2.688 67.182 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190267 -0.000552626 -0.000228446 2 6 0.000047440 0.000487256 -0.000425982 3 16 0.000306880 -0.000108819 0.000562950 4 1 -0.000267307 -0.000101398 -0.000058096 5 1 -0.000508364 0.000011540 0.000016133 6 1 0.000380614 0.000030903 0.000004179 7 8 -0.000121711 0.000248349 -0.000057095 8 1 0.000371482 0.000075134 0.000168520 9 1 -0.000313747 -0.000035567 0.000006337 10 1 0.000294981 -0.000054772 0.000011500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562950 RMS 0.000268905 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0996845750 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000009 -0.000016 0.000034 Rot= 1.000000 -0.000052 0.000029 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313367296 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31340986D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.87D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.18D-10 3.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.35D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85156 -19.13711 -10.23033 -10.21090 -7.93786 Alpha occ. eigenvalues -- -5.90175 -5.89829 -5.89164 -1.03633 -0.80574 Alpha occ. eigenvalues -- -0.70356 -0.62661 -0.52810 -0.47994 -0.45084 Alpha occ. eigenvalues -- -0.42173 -0.38686 -0.36308 -0.33688 -0.29634 Alpha occ. eigenvalues -- -0.24913 Alpha virt. eigenvalues -- -0.01457 -0.00002 0.01824 0.02537 0.03657 Alpha virt. eigenvalues -- 0.05036 0.06785 0.07009 0.07497 0.07927 Alpha virt. eigenvalues -- 0.09598 0.10614 0.12330 0.13002 0.15474 Alpha virt. eigenvalues -- 0.15870 0.18558 0.18660 0.20708 0.22253 Alpha virt. eigenvalues -- 0.23136 0.25784 0.26069 0.28223 0.28637 Alpha virt. eigenvalues -- 0.31133 0.33504 0.33718 0.35046 0.38627 Alpha virt. eigenvalues -- 0.39337 0.41355 0.42964 0.45563 0.47031 Alpha virt. eigenvalues -- 0.50514 0.52595 0.56887 0.57982 0.60186 Alpha virt. eigenvalues -- 0.62313 0.65334 0.67138 0.69076 0.72176 Alpha virt. eigenvalues -- 0.77105 0.80841 0.82443 0.84798 0.90411 Alpha virt. eigenvalues -- 0.90957 0.96089 0.99097 1.05832 1.08181 Alpha virt. eigenvalues -- 1.09542 1.18108 1.20581 1.26249 1.26543 Alpha virt. eigenvalues -- 1.33060 1.37546 1.44040 1.47011 1.49301 Alpha virt. eigenvalues -- 1.53908 1.59440 1.66064 1.69911 1.71236 Alpha virt. eigenvalues -- 1.73243 1.78007 1.80704 1.89354 1.92441 Alpha virt. eigenvalues -- 2.00058 2.02908 2.04474 2.10801 2.14322 Alpha virt. eigenvalues -- 2.15304 2.19396 2.23505 2.24626 2.27653 Alpha virt. eigenvalues -- 2.29222 2.31719 2.36142 2.37711 2.40054 Alpha virt. eigenvalues -- 2.47284 2.52287 2.60246 2.67327 2.72408 Alpha virt. eigenvalues -- 2.75323 2.77777 2.78589 2.92834 3.12511 Alpha virt. eigenvalues -- 3.21771 3.24918 3.30491 3.33099 3.42027 Alpha virt. eigenvalues -- 3.44397 3.46900 3.48552 3.52731 3.56933 Alpha virt. eigenvalues -- 3.71774 3.90222 4.18568 4.21565 4.40140 Alpha virt. eigenvalues -- 5.04666 5.36389 5.74612 6.87218 6.95404 Alpha virt. eigenvalues -- 7.00765 7.14411 7.30688 7.90653 17.32621 Alpha virt. eigenvalues -- 17.37442 17.56001 23.85898 23.92005 49.92728 Alpha virt. eigenvalues -- 189.06380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105538 0.056010 0.045214 0.000612 -0.009896 -0.023320 2 C 0.056010 5.305821 0.074031 -0.015657 0.377721 0.399601 3 S 0.045214 0.074031 15.850677 0.279646 -0.048021 -0.041209 4 H 0.000612 -0.015657 0.279646 0.650659 -0.006694 0.005417 5 H -0.009896 0.377721 -0.048021 -0.006694 0.575213 -0.034421 6 H -0.023320 0.399601 -0.041209 0.005417 -0.034421 0.575543 7 O 0.180080 -0.045674 0.017049 0.000019 0.002766 -0.002353 8 H -0.002244 -0.006580 0.000677 -0.000014 -0.001510 0.004057 9 H 0.372074 -0.008311 0.002548 -0.001256 0.006793 -0.009882 10 H 0.443192 -0.048111 -0.010682 0.003048 -0.009193 0.007330 7 8 9 10 1 C 0.180080 -0.002244 0.372074 0.443192 2 C -0.045674 -0.006580 -0.008311 -0.048111 3 S 0.017049 0.000677 0.002548 -0.010682 4 H 0.000019 -0.000014 -0.001256 0.003048 5 H 0.002766 -0.001510 0.006793 -0.009193 6 H -0.002353 0.004057 -0.009882 0.007330 7 O 8.108946 0.252359 -0.036555 -0.058061 8 H 0.252359 0.498225 -0.012103 0.011028 9 H -0.036555 -0.012103 0.605359 -0.042167 10 H -0.058061 0.011028 -0.042167 0.589302 Mulliken charges: 1 1 C -0.167259 2 C -0.088853 3 S -0.169929 4 H 0.084219 5 H 0.147242 6 H 0.119237 7 O -0.418576 8 H 0.256105 9 H 0.123500 10 H 0.114314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070554 2 C 0.177626 3 S -0.085710 7 O -0.162470 APT charges: 1 1 C 0.499505 2 C 0.126001 3 S -0.124405 4 H 0.018771 5 H -0.028133 6 H -0.016651 7 O -0.655598 8 H 0.247607 9 H -0.045966 10 H -0.021130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432408 2 C 0.081216 3 S -0.105634 7 O -0.407991 Electronic spatial extent (au): = 525.3822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3323 Y= 0.4313 Z= -0.5412 Tot= 0.7677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3835 YY= -32.0861 ZZ= -31.5482 XY= 3.2522 XZ= -5.0074 YZ= -2.8017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0443 YY= 2.2532 ZZ= 2.7910 XY= 3.2522 XZ= -5.0074 YZ= -2.8017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4294 YYY= 1.0533 ZZZ= 0.5961 XYY= 5.0764 XXY= 2.2787 XXZ= -8.2073 XZZ= 4.6254 YZZ= 0.6081 YYZ= 0.3776 XYZ= 0.3361 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.9460 YYYY= -87.8640 ZZZZ= -57.8275 XXXY= 35.1456 XXXZ= -30.1152 YYYX= 3.2682 YYYZ= -4.9394 ZZZX= -5.4003 ZZZY= -3.1761 XXYY= -103.2311 XXZZ= -97.4534 YYZZ= -22.0258 XXYZ= -12.8826 YYXZ= -3.1903 ZZXY= 1.7392 N-N= 1.620996845750D+02 E-N=-1.634097682352D+03 KE= 5.521048183685D+02 Exact polarizability: 63.475 2.726 47.428 -0.762 0.214 44.169 Approx polarizability: 81.766 6.290 69.216 -0.201 -2.678 67.136 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187024 0.000544342 0.000227603 2 6 -0.000044744 -0.000475504 0.000432729 3 16 -0.000309823 0.000103664 -0.000561403 4 1 0.000267709 0.000101254 0.000057327 5 1 0.000507413 -0.000014625 -0.000026990 6 1 -0.000380958 -0.000034870 0.000000619 7 8 0.000126810 -0.000234563 0.000044378 8 1 -0.000373226 -0.000083050 -0.000156961 9 1 0.000313386 0.000036031 -0.000002802 10 1 -0.000293590 0.000057321 -0.000014499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561403 RMS 0.000267297 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1190871814 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000344 -0.000021 0.000008 Rot= 1.000000 -0.000078 0.000003 0.000020 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313365634 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31106215D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.74D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.87D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.14D-10 3.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.30D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.18D-16 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85184 -19.13706 -10.23006 -10.21084 -7.93813 Alpha occ. eigenvalues -- -5.90202 -5.89857 -5.89191 -1.03651 -0.80578 Alpha occ. eigenvalues -- -0.70360 -0.62658 -0.52788 -0.48008 -0.45085 Alpha occ. eigenvalues -- -0.42144 -0.38682 -0.36322 -0.33712 -0.29632 Alpha occ. eigenvalues -- -0.24926 Alpha virt. eigenvalues -- -0.01462 -0.00002 0.01815 0.02540 0.03657 Alpha virt. eigenvalues -- 0.05038 0.06786 0.07013 0.07503 0.07926 Alpha virt. eigenvalues -- 0.09603 0.10604 0.12347 0.13003 0.15462 Alpha virt. eigenvalues -- 0.15886 0.18547 0.18669 0.20731 0.22227 Alpha virt. eigenvalues -- 0.23136 0.25786 0.26026 0.28223 0.28662 Alpha virt. eigenvalues -- 0.31128 0.33495 0.33724 0.35047 0.38629 Alpha virt. eigenvalues -- 0.39348 0.41347 0.42989 0.45543 0.47049 Alpha virt. eigenvalues -- 0.50536 0.52618 0.56890 0.58013 0.60202 Alpha virt. eigenvalues -- 0.62327 0.65284 0.67126 0.69042 0.72156 Alpha virt. eigenvalues -- 0.77087 0.80619 0.82458 0.84823 0.90442 Alpha virt. eigenvalues -- 0.91019 0.96111 0.99088 1.05797 1.08217 Alpha virt. eigenvalues -- 1.09522 1.18146 1.20548 1.26276 1.26579 Alpha virt. eigenvalues -- 1.33041 1.37636 1.44050 1.46998 1.49262 Alpha virt. eigenvalues -- 1.53852 1.59405 1.66115 1.69723 1.71283 Alpha virt. eigenvalues -- 1.73301 1.78023 1.80868 1.89348 1.92591 Alpha virt. eigenvalues -- 1.99837 2.02820 2.04515 2.10749 2.14308 Alpha virt. eigenvalues -- 2.15302 2.19410 2.23447 2.24493 2.27691 Alpha virt. eigenvalues -- 2.29160 2.31739 2.36111 2.37590 2.40013 Alpha virt. eigenvalues -- 2.47362 2.52455 2.60007 2.67421 2.72446 Alpha virt. eigenvalues -- 2.75237 2.77723 2.78571 2.92851 3.12608 Alpha virt. eigenvalues -- 3.21971 3.25008 3.30612 3.33150 3.42153 Alpha virt. eigenvalues -- 3.44287 3.46773 3.48885 3.52760 3.56990 Alpha virt. eigenvalues -- 3.71714 3.90250 4.18591 4.21676 4.40056 Alpha virt. eigenvalues -- 5.04705 5.36545 5.74622 6.87216 6.95497 Alpha virt. eigenvalues -- 7.00826 7.14330 7.30715 7.90713 17.32579 Alpha virt. eigenvalues -- 17.37424 17.55954 23.85917 23.92045 49.92745 Alpha virt. eigenvalues -- 189.06438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104294 0.057504 0.044774 0.000730 -0.010881 -0.023498 2 C 0.057504 5.303642 0.074965 -0.016069 0.377623 0.399567 3 S 0.044774 0.074965 15.848185 0.279863 -0.046944 -0.041073 4 H 0.000730 -0.016069 0.279863 0.650582 -0.006653 0.005429 5 H -0.010881 0.377623 -0.046944 -0.006653 0.575769 -0.034558 6 H -0.023498 0.399567 -0.041073 0.005429 -0.034558 0.576122 7 O 0.179442 -0.045096 0.016966 0.000022 0.002839 -0.002356 8 H -0.002262 -0.006448 0.000652 -0.000014 -0.001560 0.004091 9 H 0.372657 -0.008449 0.002634 -0.001249 0.006848 -0.009929 10 H 0.443130 -0.048165 -0.010640 0.003066 -0.009263 0.007361 7 8 9 10 1 C 0.179442 -0.002262 0.372657 0.443130 2 C -0.045096 -0.006448 -0.008449 -0.048165 3 S 0.016966 0.000652 0.002634 -0.010640 4 H 0.000022 -0.000014 -0.001249 0.003066 5 H 0.002839 -0.001560 0.006848 -0.009263 6 H -0.002356 0.004091 -0.009929 0.007361 7 O 8.109550 0.252199 -0.036886 -0.057972 8 H 0.252199 0.498483 -0.012277 0.011050 9 H -0.036886 -0.012277 0.605926 -0.042187 10 H -0.057972 0.011050 -0.042187 0.589479 Mulliken charges: 1 1 C -0.165891 2 C -0.089075 3 S -0.169382 4 H 0.084293 5 H 0.146781 6 H 0.118844 7 O -0.418708 8 H 0.256086 9 H 0.122911 10 H 0.114141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071161 2 C 0.176550 3 S -0.085089 7 O -0.162622 APT charges: 1 1 C 0.499302 2 C 0.125545 3 S -0.122771 4 H 0.019014 5 H -0.028422 6 H -0.016987 7 O -0.655192 8 H 0.247499 9 H -0.046547 10 H -0.021441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431314 2 C 0.080136 3 S -0.103757 7 O -0.407693 Electronic spatial extent (au): = 525.3307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3229 Y= 0.4285 Z= -0.5436 Tot= 0.7638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3763 YY= -32.0951 ZZ= -31.5474 XY= 3.2600 XZ= -4.9920 YZ= -2.8070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0367 YY= 2.2445 ZZ= 2.7922 XY= 3.2600 XZ= -4.9920 YZ= -2.8070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2640 YYY= 1.0398 ZZZ= 0.5841 XYY= 5.0633 XXY= 2.2429 XXZ= -8.2311 XZZ= 4.6293 YZZ= 0.6020 YYZ= 0.3721 XYZ= 0.3444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0548 YYYY= -87.8428 ZZZZ= -57.8284 XXXY= 35.0490 XXXZ= -30.0574 YYYX= 3.2836 YYYZ= -4.9414 ZZZX= -5.4014 ZZZY= -3.1829 XXYY= -103.2198 XXZZ= -97.3981 YYZZ= -22.0363 XXYZ= -12.8558 YYXZ= -3.1780 ZZXY= 1.7608 N-N= 1.621190871814D+02 E-N=-1.634134967248D+03 KE= 5.521061401874D+02 Exact polarizability: 63.430 2.721 47.418 -0.746 0.215 44.175 Approx polarizability: 81.681 6.274 69.196 -0.161 -2.682 67.153 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149492 -0.000252498 -0.000589596 2 6 0.001534657 -0.000375903 0.000364639 3 16 -0.000093422 0.000314199 -0.000089103 4 1 0.000137276 0.000042929 0.000025433 5 1 -0.000683546 0.000119153 0.000018886 6 1 -0.000612000 -0.000043086 -0.000054894 7 8 0.000181905 0.000218758 0.000355774 8 1 -0.000162181 -0.000036299 -0.000071393 9 1 -0.000235216 -0.000082105 0.000004478 10 1 -0.000216965 0.000094851 0.000035777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534657 RMS 0.000383873 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1177812674 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000344 0.000021 -0.000008 Rot= 1.000000 0.000078 -0.000003 -0.000020 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313365655 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31639061D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.59D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.84D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.94D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.45D-10 3.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.47D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.29D-16 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85151 -19.13733 -10.23037 -10.21087 -7.93780 Alpha occ. eigenvalues -- -5.90168 -5.89824 -5.89158 -1.03668 -0.80583 Alpha occ. eigenvalues -- -0.70351 -0.62643 -0.52817 -0.48025 -0.45086 Alpha occ. eigenvalues -- -0.42208 -0.38624 -0.36326 -0.33728 -0.29648 Alpha occ. eigenvalues -- -0.24918 Alpha virt. eigenvalues -- -0.01475 0.00001 0.01812 0.02532 0.03650 Alpha virt. eigenvalues -- 0.05042 0.06781 0.07009 0.07483 0.07926 Alpha virt. eigenvalues -- 0.09611 0.10622 0.12325 0.13001 0.15488 Alpha virt. eigenvalues -- 0.15888 0.18548 0.18674 0.20716 0.22286 Alpha virt. eigenvalues -- 0.23133 0.25780 0.26076 0.28222 0.28626 Alpha virt. eigenvalues -- 0.31125 0.33506 0.33731 0.35069 0.38615 Alpha virt. eigenvalues -- 0.39338 0.41339 0.42941 0.45567 0.46979 Alpha virt. eigenvalues -- 0.50520 0.52610 0.56861 0.57966 0.60188 Alpha virt. eigenvalues -- 0.62328 0.65273 0.67155 0.69060 0.72181 Alpha virt. eigenvalues -- 0.77059 0.81020 0.82454 0.84747 0.90396 Alpha virt. eigenvalues -- 0.90897 0.96105 0.99042 1.05816 1.08151 Alpha virt. eigenvalues -- 1.09541 1.18119 1.20517 1.26299 1.26580 Alpha virt. eigenvalues -- 1.33035 1.37541 1.44065 1.47023 1.49402 Alpha virt. eigenvalues -- 1.53942 1.59542 1.66130 1.69885 1.71338 Alpha virt. eigenvalues -- 1.73167 1.78075 1.80763 1.89259 1.92526 Alpha virt. eigenvalues -- 2.00048 2.02832 2.04569 2.10886 2.14344 Alpha virt. eigenvalues -- 2.15294 2.19366 2.23459 2.24711 2.27617 Alpha virt. eigenvalues -- 2.29265 2.31765 2.36195 2.37710 2.40158 Alpha virt. eigenvalues -- 2.47284 2.52354 2.60350 2.67412 2.72507 Alpha virt. eigenvalues -- 2.75324 2.77809 2.78528 2.92735 3.12535 Alpha virt. eigenvalues -- 3.21668 3.24862 3.30552 3.32885 3.41766 Alpha virt. eigenvalues -- 3.44536 3.47057 3.48509 3.52642 3.56939 Alpha virt. eigenvalues -- 3.71883 3.90327 4.18553 4.21493 4.40359 Alpha virt. eigenvalues -- 5.04661 5.36642 5.74414 6.87173 6.95531 Alpha virt. eigenvalues -- 7.00795 7.14211 7.30683 7.90623 17.32628 Alpha virt. eigenvalues -- 17.37464 17.56020 23.85947 23.92034 49.92716 Alpha virt. eigenvalues -- 189.06342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106107 0.055742 0.045474 0.000530 -0.009426 -0.023015 2 C 0.055742 5.306724 0.074791 -0.016087 0.377381 0.399717 3 S 0.045474 0.074791 15.850454 0.279913 -0.048047 -0.042130 4 H 0.000530 -0.016087 0.279913 0.651005 -0.006713 0.005506 5 H -0.009426 0.377381 -0.048047 -0.006713 0.574835 -0.034291 6 H -0.023015 0.399717 -0.042130 0.005506 -0.034291 0.575733 7 O 0.179695 -0.045992 0.017012 0.000015 0.002764 -0.002494 8 H -0.002583 -0.006011 0.000635 -0.000013 -0.001525 0.004018 9 H 0.372760 -0.008541 0.002447 -0.001259 0.006762 -0.009850 10 H 0.442951 -0.048294 -0.010845 0.003125 -0.009187 0.007350 7 8 9 10 1 C 0.179695 -0.002583 0.372760 0.442951 2 C -0.045992 -0.006011 -0.008541 -0.048294 3 S 0.017012 0.000635 0.002447 -0.010845 4 H 0.000015 -0.000013 -0.001259 0.003125 5 H 0.002764 -0.001525 0.006762 -0.009187 6 H -0.002494 0.004018 -0.009850 0.007350 7 O 8.108812 0.251896 -0.036536 -0.057714 8 H 0.251896 0.498614 -0.012171 0.011052 9 H -0.036536 -0.012171 0.604898 -0.042117 10 H -0.057714 0.011052 -0.042117 0.589435 Mulliken charges: 1 1 C -0.168236 2 C -0.089429 3 S -0.169704 4 H 0.083979 5 H 0.147448 6 H 0.119457 7 O -0.417457 8 H 0.256089 9 H 0.123608 10 H 0.114245 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069617 2 C 0.177476 3 S -0.085725 7 O -0.161368 APT charges: 1 1 C 0.498598 2 C 0.126660 3 S -0.125272 4 H 0.018551 5 H -0.027825 6 H -0.016939 7 O -0.654531 8 H 0.247568 9 H -0.045617 10 H -0.021193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431788 2 C 0.081897 3 S -0.106722 7 O -0.406963 Electronic spatial extent (au): = 525.2767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3261 Y= 0.4320 Z= -0.5454 Tot= 0.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4279 YY= -32.0959 ZZ= -31.5345 XY= 3.2195 XZ= -4.9937 YZ= -2.7964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0751 YY= 2.2568 ZZ= 2.8183 XY= 3.2195 XZ= -4.9937 YZ= -2.7964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3090 YYY= 1.0598 ZZZ= 0.5895 XYY= 5.0620 XXY= 2.2605 XXZ= -8.2240 XZZ= 4.6456 YZZ= 0.6151 YYZ= 0.3740 XYZ= 0.3444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4035 YYYY= -87.8284 ZZZZ= -57.8306 XXXY= 34.9165 XXXZ= -29.9596 YYYX= 3.2528 YYYZ= -4.9197 ZZZX= -5.4183 ZZZY= -3.1808 XXYY= -103.2885 XXZZ= -97.4086 YYZZ= -22.0132 XXYZ= -12.8448 YYXZ= -3.1782 ZZXY= 1.7349 N-N= 1.621177812674D+02 E-N=-1.634133929418D+03 KE= 5.521071899945D+02 Exact polarizability: 63.482 2.708 47.409 -0.743 0.217 44.168 Approx polarizability: 81.836 6.254 69.189 -0.138 -2.683 67.165 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149042 0.000246696 0.000587841 2 6 -0.001528212 0.000403694 -0.000355979 3 16 0.000089489 -0.000318681 0.000089137 4 1 -0.000136713 -0.000043888 -0.000024587 5 1 0.000680328 -0.000128067 -0.000036711 6 1 0.000609700 0.000030313 0.000064962 7 8 -0.000180343 -0.000215717 -0.000357761 8 1 0.000161396 0.000036330 0.000072694 9 1 0.000235219 0.000082479 -0.000002863 10 1 0.000218180 -0.000093159 -0.000036734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528212 RMS 0.000383381 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1212764741 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 -0.000014 -0.000028 Rot= 1.000000 0.000159 0.000021 0.000009 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313364821 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31390504D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.88D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.33D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.27D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85172 -19.13725 -10.23017 -10.21089 -7.93801 Alpha occ. eigenvalues -- -5.90189 -5.89845 -5.89178 -1.03670 -0.80583 Alpha occ. eigenvalues -- -0.70353 -0.62648 -0.52790 -0.48005 -0.45075 Alpha occ. eigenvalues -- -0.42226 -0.38671 -0.36319 -0.33712 -0.29645 Alpha occ. eigenvalues -- -0.24926 Alpha virt. eigenvalues -- -0.01470 -0.00004 0.01811 0.02539 0.03657 Alpha virt. eigenvalues -- 0.05039 0.06785 0.07008 0.07491 0.07928 Alpha virt. eigenvalues -- 0.09600 0.10607 0.12341 0.13002 0.15470 Alpha virt. eigenvalues -- 0.15890 0.18545 0.18672 0.20727 0.22276 Alpha virt. eigenvalues -- 0.23128 0.25778 0.26072 0.28217 0.28652 Alpha virt. eigenvalues -- 0.31123 0.33498 0.33730 0.35048 0.38580 Alpha virt. eigenvalues -- 0.39347 0.41351 0.42975 0.45536 0.47034 Alpha virt. eigenvalues -- 0.50529 0.52612 0.56886 0.57961 0.60219 Alpha virt. eigenvalues -- 0.62329 0.65243 0.67157 0.69062 0.72189 Alpha virt. eigenvalues -- 0.77064 0.80773 0.82438 0.84774 0.90380 Alpha virt. eigenvalues -- 0.90958 0.96142 0.99093 1.05796 1.08190 Alpha virt. eigenvalues -- 1.09540 1.18145 1.20480 1.26270 1.26582 Alpha virt. eigenvalues -- 1.33053 1.37584 1.44064 1.46999 1.49297 Alpha virt. eigenvalues -- 1.53886 1.59432 1.66163 1.69812 1.71360 Alpha virt. eigenvalues -- 1.73220 1.78100 1.80798 1.89357 1.92570 Alpha virt. eigenvalues -- 1.99874 2.02821 2.04555 2.10792 2.14339 Alpha virt. eigenvalues -- 2.15311 2.19383 2.23459 2.24578 2.27618 Alpha virt. eigenvalues -- 2.29216 2.31731 2.36125 2.37622 2.40065 Alpha virt. eigenvalues -- 2.47386 2.52479 2.60022 2.67505 2.72480 Alpha virt. eigenvalues -- 2.75297 2.77798 2.78611 2.92681 3.12571 Alpha virt. eigenvalues -- 3.21804 3.25130 3.30556 3.32959 3.41899 Alpha virt. eigenvalues -- 3.44414 3.46923 3.48718 3.52636 3.57007 Alpha virt. eigenvalues -- 3.71805 3.90327 4.18577 4.21618 4.40176 Alpha virt. eigenvalues -- 5.04688 5.36698 5.74396 6.87160 6.95587 Alpha virt. eigenvalues -- 7.00836 7.14162 7.30713 7.90661 17.32602 Alpha virt. eigenvalues -- 17.37434 17.55986 23.85943 23.92038 49.92733 Alpha virt. eigenvalues -- 189.06384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104856 0.056929 0.044933 0.000657 -0.009415 -0.024259 2 C 0.056929 5.305161 0.075104 -0.016256 0.377569 0.399597 3 S 0.044933 0.075104 15.848928 0.279946 -0.047927 -0.041005 4 H 0.000657 -0.016256 0.279946 0.650829 -0.006651 0.005456 5 H -0.009415 0.377569 -0.047927 -0.006651 0.574991 -0.034484 6 H -0.024259 0.399597 -0.041005 0.005456 -0.034484 0.576553 7 O 0.179405 -0.045548 0.016953 0.000022 0.002780 -0.002384 8 H -0.002572 -0.006286 0.000719 -0.000014 -0.001542 0.004168 9 H 0.373466 -0.008205 0.002445 -0.001243 0.006720 -0.009893 10 H 0.442857 -0.048974 -0.010608 0.003135 -0.009242 0.007481 7 8 9 10 1 C 0.179405 -0.002572 0.373466 0.442857 2 C -0.045548 -0.006286 -0.008205 -0.048974 3 S 0.016953 0.000719 0.002445 -0.010608 4 H 0.000022 -0.000014 -0.001243 0.003135 5 H 0.002780 -0.001542 0.006720 -0.009242 6 H -0.002384 0.004168 -0.009893 0.007481 7 O 8.109473 0.251713 -0.036895 -0.057721 8 H 0.251713 0.499014 -0.012250 0.011104 9 H -0.036895 -0.012250 0.604739 -0.042145 10 H -0.057721 0.011104 -0.042145 0.590177 Mulliken charges: 1 1 C -0.166857 2 C -0.089092 3 S -0.169487 4 H 0.084120 5 H 0.147200 6 H 0.118770 7 O -0.417797 8 H 0.255946 9 H 0.123261 10 H 0.113936 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070340 2 C 0.176878 3 S -0.085367 7 O -0.161851 APT charges: 1 1 C 0.498471 2 C 0.125915 3 S -0.123647 4 H 0.018845 5 H -0.027836 6 H -0.017370 7 O -0.654163 8 H 0.247311 9 H -0.045736 10 H -0.021790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430946 2 C 0.080708 3 S -0.104803 7 O -0.406852 Electronic spatial extent (au): = 525.2941 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3207 Y= 0.4290 Z= -0.5447 Tot= 0.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4180 YY= -32.1033 ZZ= -31.5324 XY= 3.2404 XZ= -5.0078 YZ= -2.7892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0668 YY= 2.2479 ZZ= 2.8189 XY= 3.2404 XZ= -5.0078 YZ= -2.7892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2012 YYY= 1.0468 ZZZ= 0.5870 XYY= 5.0536 XXY= 2.2236 XXZ= -8.2237 XZZ= 4.6464 YZZ= 0.6094 YYZ= 0.3751 XYZ= 0.3499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4842 YYYY= -87.8567 ZZZZ= -57.8308 XXXY= 34.8944 XXXZ= -29.9399 YYYX= 3.2813 YYYZ= -4.8978 ZZZX= -5.3914 ZZZY= -3.1843 XXYY= -103.2685 XXZZ= -97.3813 YYZZ= -22.0085 XXYZ= -12.8351 YYXZ= -3.1969 ZZXY= 1.7398 N-N= 1.621212764741D+02 E-N=-1.634139146363D+03 KE= 5.521069749942D+02 Exact polarizability: 63.440 2.718 47.407 -0.776 0.215 44.166 Approx polarizability: 81.732 6.270 69.181 -0.215 -2.684 67.153 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071295 -0.000475202 0.001193712 2 6 0.000331435 0.000153242 -0.000950516 3 16 -0.000047418 0.000097173 -0.000224247 4 1 0.000078710 0.000033032 0.000014180 5 1 0.000337446 -0.000233629 0.000005186 6 1 -0.000642345 0.000251738 0.000102247 7 8 -0.000210300 0.000148833 -0.000177455 8 1 0.000282238 0.000053834 0.000120780 9 1 -0.000456046 0.000254044 0.000014290 10 1 0.000397575 -0.000283066 -0.000098177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193712 RMS 0.000371152 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1155770419 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 0.000014 0.000028 Rot= 1.000000 -0.000159 -0.000021 -0.000009 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313364831 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31383190D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.93D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.31D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85163 -19.13713 -10.23026 -10.21082 -7.93792 Alpha occ. eigenvalues -- -5.90181 -5.89836 -5.89170 -1.03649 -0.80579 Alpha occ. eigenvalues -- -0.70358 -0.62653 -0.52815 -0.48028 -0.45094 Alpha occ. eigenvalues -- -0.42127 -0.38635 -0.36329 -0.33729 -0.29635 Alpha occ. eigenvalues -- -0.24918 Alpha virt. eigenvalues -- -0.01468 0.00003 0.01816 0.02533 0.03650 Alpha virt. eigenvalues -- 0.05041 0.06782 0.07013 0.07495 0.07924 Alpha virt. eigenvalues -- 0.09615 0.10619 0.12331 0.13002 0.15486 Alpha virt. eigenvalues -- 0.15876 0.18549 0.18673 0.20720 0.22239 Alpha virt. eigenvalues -- 0.23139 0.25788 0.26031 0.28228 0.28635 Alpha virt. eigenvalues -- 0.31130 0.33504 0.33724 0.35069 0.38664 Alpha virt. eigenvalues -- 0.39339 0.41334 0.42955 0.45574 0.46994 Alpha virt. eigenvalues -- 0.50528 0.52615 0.56867 0.58019 0.60172 Alpha virt. eigenvalues -- 0.62326 0.65314 0.67124 0.69038 0.72147 Alpha virt. eigenvalues -- 0.77081 0.80872 0.82472 0.84790 0.90475 Alpha virt. eigenvalues -- 0.90944 0.96073 0.99039 1.05818 1.08179 Alpha virt. eigenvalues -- 1.09522 1.18118 1.20584 1.26306 1.26574 Alpha virt. eigenvalues -- 1.33023 1.37592 1.44051 1.47023 1.49368 Alpha virt. eigenvalues -- 1.53908 1.59512 1.66072 1.69799 1.71267 Alpha virt. eigenvalues -- 1.73248 1.78001 1.80832 1.89252 1.92546 Alpha virt. eigenvalues -- 2.00028 2.02834 2.04527 2.10843 2.14306 Alpha virt. eigenvalues -- 2.15289 2.19391 2.23449 2.24617 2.27691 Alpha virt. eigenvalues -- 2.29208 2.31774 2.36179 2.37681 2.40107 Alpha virt. eigenvalues -- 2.47256 2.52343 2.60337 2.67325 2.72467 Alpha virt. eigenvalues -- 2.75278 2.77745 2.78472 2.92913 3.12563 Alpha virt. eigenvalues -- 3.21835 3.24729 3.30621 3.33074 3.42018 Alpha virt. eigenvalues -- 3.44412 3.46899 3.48674 3.52764 3.56921 Alpha virt. eigenvalues -- 3.71794 3.90248 4.18570 4.21550 4.40250 Alpha virt. eigenvalues -- 5.04679 5.36489 5.74639 6.87228 6.95441 Alpha virt. eigenvalues -- 7.00784 7.14380 7.30684 7.90673 17.32606 Alpha virt. eigenvalues -- 17.37455 17.55989 23.85925 23.92037 49.92727 Alpha virt. eigenvalues -- 189.06395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105448 0.056444 0.045301 0.000599 -0.010896 -0.022281 2 C 0.056444 5.305096 0.074654 -0.015896 0.377440 0.399702 3 S 0.045301 0.074654 15.849703 0.279833 -0.047061 -0.042192 4 H 0.000599 -0.015896 0.279833 0.650758 -0.006716 0.005479 5 H -0.010896 0.377440 -0.047061 -0.006716 0.575613 -0.034362 6 H -0.022281 0.399702 -0.042192 0.005479 -0.034362 0.575299 7 O 0.179743 -0.045554 0.017026 0.000015 0.002825 -0.002468 8 H -0.002278 -0.006173 0.000568 -0.000014 -0.001544 0.003944 9 H 0.371967 -0.008810 0.002638 -0.001265 0.006891 -0.009885 10 H 0.443213 -0.047490 -0.010872 0.003056 -0.009208 0.007232 7 8 9 10 1 C 0.179743 -0.002278 0.371967 0.443213 2 C -0.045554 -0.006173 -0.008810 -0.047490 3 S 0.017026 0.000568 0.002638 -0.010872 4 H 0.000015 -0.000014 -0.001265 0.003056 5 H 0.002825 -0.001544 0.006891 -0.009208 6 H -0.002468 0.003944 -0.009885 0.007232 7 O 8.108893 0.252379 -0.036525 -0.057966 8 H 0.252379 0.498089 -0.012199 0.010999 9 H -0.036525 -0.012199 0.606083 -0.042158 10 H -0.057966 0.010999 -0.042158 0.588744 Mulliken charges: 1 1 C -0.167261 2 C -0.089414 3 S -0.169597 4 H 0.084151 5 H 0.147018 6 H 0.119532 7 O -0.418369 8 H 0.256229 9 H 0.123262 10 H 0.114449 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070451 2 C 0.177136 3 S -0.085446 7 O -0.162141 APT charges: 1 1 C 0.499425 2 C 0.126304 3 S -0.124401 4 H 0.018719 5 H -0.028420 6 H -0.016554 7 O -0.655568 8 H 0.247755 9 H -0.046421 10 H -0.020840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432164 2 C 0.081331 3 S -0.105682 7 O -0.407813 Electronic spatial extent (au): = 525.3133 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3284 Y= 0.4316 Z= -0.5442 Tot= 0.7683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3862 YY= -32.0877 ZZ= -31.5495 XY= 3.2391 XZ= -4.9778 YZ= -2.8141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0451 YY= 2.2534 ZZ= 2.7917 XY= 3.2391 XZ= -4.9778 YZ= -2.8141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3719 YYY= 1.0533 ZZZ= 0.5869 XYY= 5.0717 XXY= 2.2796 XXZ= -8.2314 XZZ= 4.6284 YZZ= 0.6079 YYZ= 0.3711 XYZ= 0.3390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.9734 YYYY= -87.8139 ZZZZ= -57.8280 XXXY= 35.0710 XXXZ= -30.0769 YYYX= 3.2548 YYYZ= -4.9629 ZZZX= -5.4281 ZZZY= -3.1792 XXYY= -103.2397 XXZZ= -97.4254 YYZZ= -22.0410 XXYZ= -12.8654 YYXZ= -3.1592 ZZXY= 1.7560 N-N= 1.621155770419D+02 E-N=-1.634129745490D+03 KE= 5.521063695803D+02 Exact polarizability: 63.472 2.710 47.420 -0.713 0.216 44.177 Approx polarizability: 81.785 6.257 69.203 -0.084 -2.681 67.165 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071809 0.000461769 -0.001195813 2 6 -0.000332148 -0.000136828 0.000945774 3 16 0.000046778 -0.000099589 0.000224661 4 1 -0.000077956 -0.000034419 -0.000013395 5 1 -0.000338558 0.000233629 -0.000009282 6 1 0.000639650 -0.000259210 -0.000093065 7 8 0.000211178 -0.000143083 0.000172563 8 1 -0.000282720 -0.000055384 -0.000117143 9 1 0.000457286 -0.000253244 -0.000007814 10 1 -0.000395319 0.000286360 0.000093515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195813 RMS 0.000370049 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1080051951 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000154 -0.000013 0.000027 Rot= 1.000000 -0.000047 0.000033 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313363697 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31402745D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.89D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.34D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.11D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.24D-13 1.07D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.09D-16 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85159 -19.13678 -10.23030 -10.21093 -7.93788 Alpha occ. eigenvalues -- -5.90177 -5.89832 -5.89166 -1.03610 -0.80583 Alpha occ. eigenvalues -- -0.70361 -0.62661 -0.52771 -0.48057 -0.45078 Alpha occ. eigenvalues -- -0.42203 -0.38634 -0.36303 -0.33683 -0.29624 Alpha occ. eigenvalues -- -0.24918 Alpha virt. eigenvalues -- -0.01465 -0.00001 0.01815 0.02532 0.03656 Alpha virt. eigenvalues -- 0.05037 0.06784 0.07009 0.07490 0.07926 Alpha virt. eigenvalues -- 0.09613 0.10615 0.12330 0.13002 0.15489 Alpha virt. eigenvalues -- 0.15876 0.18518 0.18675 0.20717 0.22294 Alpha virt. eigenvalues -- 0.23149 0.25806 0.26052 0.28230 0.28644 Alpha virt. eigenvalues -- 0.31123 0.33498 0.33737 0.35051 0.38615 Alpha virt. eigenvalues -- 0.39353 0.41341 0.42978 0.45569 0.47022 Alpha virt. eigenvalues -- 0.50511 0.52601 0.56939 0.57967 0.60164 Alpha virt. eigenvalues -- 0.62354 0.65427 0.67120 0.69045 0.72167 Alpha virt. eigenvalues -- 0.77052 0.80921 0.82471 0.84747 0.90416 Alpha virt. eigenvalues -- 0.90880 0.96096 0.99130 1.05826 1.08183 Alpha virt. eigenvalues -- 1.09554 1.18101 1.20551 1.26290 1.26529 Alpha virt. eigenvalues -- 1.33111 1.37686 1.43973 1.47013 1.49376 Alpha virt. eigenvalues -- 1.53881 1.59466 1.66133 1.69849 1.71243 Alpha virt. eigenvalues -- 1.73176 1.78020 1.80860 1.89305 1.92486 Alpha virt. eigenvalues -- 1.99944 2.02938 2.04808 2.10820 2.14303 Alpha virt. eigenvalues -- 2.15272 2.19335 2.23454 2.24621 2.27607 Alpha virt. eigenvalues -- 2.29255 2.31782 2.36162 2.37608 2.40118 Alpha virt. eigenvalues -- 2.47281 2.52353 2.60124 2.67242 2.72597 Alpha virt. eigenvalues -- 2.75311 2.77927 2.78568 2.92874 3.12529 Alpha virt. eigenvalues -- 3.21727 3.24918 3.30647 3.33000 3.41862 Alpha virt. eigenvalues -- 3.44436 3.46834 3.48693 3.52628 3.56929 Alpha virt. eigenvalues -- 3.71831 3.90249 4.18654 4.21549 4.40373 Alpha virt. eigenvalues -- 5.04718 5.36273 5.74669 6.87226 6.95448 Alpha virt. eigenvalues -- 7.00847 7.14458 7.30748 7.90653 17.32609 Alpha virt. eigenvalues -- 17.37452 17.55990 23.85922 23.92013 49.92766 Alpha virt. eigenvalues -- 189.06376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103434 0.055413 0.045548 0.000596 -0.009931 -0.022986 2 C 0.055413 5.306423 0.074739 -0.016082 0.377502 0.399494 3 S 0.045548 0.074739 15.849796 0.279869 -0.047720 -0.041761 4 H 0.000596 -0.016082 0.279869 0.650898 -0.006681 0.005476 5 H -0.009931 0.377502 -0.047720 -0.006681 0.575077 -0.034296 6 H -0.022986 0.399494 -0.041761 0.005476 -0.034296 0.575653 7 O 0.179611 -0.045469 0.016993 0.000020 0.002684 -0.002353 8 H -0.002204 -0.006298 0.000635 -0.000015 -0.001524 0.003971 9 H 0.372966 -0.007634 0.002360 -0.001244 0.006759 -0.009857 10 H 0.443088 -0.048534 -0.010714 0.003110 -0.009179 0.007335 7 8 9 10 1 C 0.179611 -0.002204 0.372966 0.443088 2 C -0.045469 -0.006298 -0.007634 -0.048534 3 S 0.016993 0.000635 0.002360 -0.010714 4 H 0.000020 -0.000015 -0.001244 0.003110 5 H 0.002684 -0.001524 0.006759 -0.009179 6 H -0.002353 0.003971 -0.009857 0.007335 7 O 8.110038 0.252547 -0.037400 -0.057425 8 H 0.252547 0.498035 -0.012222 0.010947 9 H -0.037400 -0.012222 0.605630 -0.042246 10 H -0.057425 0.010947 -0.042246 0.589240 Mulliken charges: 1 1 C -0.165536 2 C -0.089553 3 S -0.169744 4 H 0.084052 5 H 0.147308 6 H 0.119325 7 O -0.419246 8 H 0.256127 9 H 0.122887 10 H 0.114380 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071731 2 C 0.177080 3 S -0.085691 7 O -0.163119 APT charges: 1 1 C 0.499657 2 C 0.126537 3 S -0.124652 4 H 0.018704 5 H -0.027765 6 H -0.016653 7 O -0.656567 8 H 0.247844 9 H -0.045967 10 H -0.021137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432553 2 C 0.082119 3 S -0.105948 7 O -0.408723 Electronic spatial extent (au): = 525.3558 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3288 Y= 0.4319 Z= -0.5435 Tot= 0.7681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3887 YY= -32.0838 ZZ= -31.5438 XY= 3.2411 XZ= -5.0028 YZ= -2.8007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0499 YY= 2.2550 ZZ= 2.7949 XY= 3.2411 XZ= -5.0028 YZ= -2.8007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4003 YYY= 1.0471 ZZZ= 0.5833 XYY= 5.0776 XXY= 2.2964 XXZ= -8.2780 XZZ= 4.6265 YZZ= 0.6109 YYZ= 0.3707 XYZ= 0.3488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.9461 YYYY= -87.8186 ZZZZ= -57.8173 XXXY= 35.1532 XXXZ= -30.1253 YYYX= 3.2600 YYYZ= -4.9323 ZZZX= -5.3978 ZZZY= -3.1706 XXYY= -103.2303 XXZZ= -97.4396 YYZZ= -22.0171 XXYZ= -12.8517 YYXZ= -3.1824 ZZXY= 1.7312 N-N= 1.621080051951D+02 E-N=-1.634116499916D+03 KE= 5.521062556283D+02 Exact polarizability: 63.482 2.716 47.412 -0.766 0.216 44.164 Approx polarizability: 81.785 6.268 69.187 -0.192 -2.682 67.131 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001213968 0.000384387 -0.000874970 2 6 -0.000659129 -0.000202727 -0.000246033 3 16 -0.000029330 -0.000077974 0.000046947 4 1 -0.000037978 -0.000010263 -0.000004333 5 1 0.000212679 0.000011837 -0.000059064 6 1 0.000251415 0.000042526 0.000063434 7 8 0.000414223 -0.000179981 0.001219819 8 1 -0.000632502 -0.000163296 -0.000238371 9 1 -0.000897168 0.000028044 0.000028616 10 1 0.000163821 0.000167447 0.000063956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219819 RMS 0.000450655 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1288176272 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000154 0.000013 -0.000027 Rot= 1.000000 0.000047 -0.000033 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313363674 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31373515D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.92D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.49D-10 3.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.54D-13 1.10D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-16 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85176 -19.13760 -10.23013 -10.21077 -7.93805 Alpha occ. eigenvalues -- -5.90193 -5.89848 -5.89182 -1.03709 -0.80579 Alpha occ. eigenvalues -- -0.70349 -0.62640 -0.52834 -0.47977 -0.45092 Alpha occ. eigenvalues -- -0.42149 -0.38674 -0.36344 -0.33756 -0.29656 Alpha occ. eigenvalues -- -0.24927 Alpha virt. eigenvalues -- -0.01472 -0.00000 0.01812 0.02539 0.03650 Alpha virt. eigenvalues -- 0.05043 0.06783 0.07013 0.07496 0.07926 Alpha virt. eigenvalues -- 0.09602 0.10611 0.12342 0.13001 0.15465 Alpha virt. eigenvalues -- 0.15893 0.18562 0.18681 0.20731 0.22221 Alpha virt. eigenvalues -- 0.23119 0.25760 0.26051 0.28216 0.28644 Alpha virt. eigenvalues -- 0.31131 0.33504 0.33718 0.35065 0.38630 Alpha virt. eigenvalues -- 0.39333 0.41343 0.42953 0.45541 0.47006 Alpha virt. eigenvalues -- 0.50545 0.52626 0.56812 0.58014 0.60225 Alpha virt. eigenvalues -- 0.62300 0.65134 0.67159 0.69058 0.72170 Alpha virt. eigenvalues -- 0.77093 0.80725 0.82439 0.84824 0.90424 Alpha virt. eigenvalues -- 0.91030 0.96120 0.99004 1.05785 1.08186 Alpha virt. eigenvalues -- 1.09507 1.18161 1.20514 1.26285 1.26630 Alpha virt. eigenvalues -- 1.32966 1.37479 1.44152 1.47008 1.49290 Alpha virt. eigenvalues -- 1.53914 1.59478 1.66115 1.69757 1.71379 Alpha virt. eigenvalues -- 1.73289 1.78081 1.80770 1.89304 1.92631 Alpha virt. eigenvalues -- 1.99957 2.02694 2.04298 2.10809 2.14353 Alpha virt. eigenvalues -- 2.15323 2.19441 2.23455 2.24578 2.27705 Alpha virt. eigenvalues -- 2.29168 2.31724 2.36142 2.37693 2.40050 Alpha virt. eigenvalues -- 2.47358 2.52475 2.60223 2.67594 2.72350 Alpha virt. eigenvalues -- 2.75262 2.77619 2.78510 2.92709 3.12610 Alpha virt. eigenvalues -- 3.21911 3.24950 3.30495 3.33051 3.42051 Alpha virt. eigenvalues -- 3.44389 3.47000 3.48693 3.52777 3.57001 Alpha virt. eigenvalues -- 3.71765 3.90326 4.18496 4.21618 4.40046 Alpha virt. eigenvalues -- 5.04650 5.36915 5.74360 6.87161 6.95575 Alpha virt. eigenvalues -- 7.00774 7.14088 7.30649 7.90681 17.32599 Alpha virt. eigenvalues -- 17.37437 17.55985 23.85949 23.92062 49.92693 Alpha virt. eigenvalues -- 189.06403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106953 0.057843 0.044714 0.000661 -0.010362 -0.023542 2 C 0.057843 5.303942 0.075008 -0.016071 0.377490 0.399813 3 S 0.044714 0.075008 15.848825 0.279913 -0.047266 -0.041437 4 H 0.000661 -0.016071 0.279913 0.650686 -0.006685 0.005458 5 H -0.010362 0.377490 -0.047266 -0.006685 0.575527 -0.034550 6 H -0.023542 0.399813 -0.041437 0.005458 -0.034550 0.576187 7 O 0.179519 -0.045631 0.016987 0.000017 0.002919 -0.002498 8 H -0.002647 -0.006161 0.000653 -0.000013 -0.001562 0.004139 9 H 0.372461 -0.009369 0.002723 -0.001265 0.006851 -0.009921 10 H 0.442983 -0.047919 -0.010769 0.003080 -0.009271 0.007376 7 8 9 10 1 C 0.179519 -0.002647 0.372461 0.442983 2 C -0.045631 -0.006161 -0.009369 -0.047919 3 S 0.016987 0.000653 0.002723 -0.010769 4 H 0.000017 -0.000013 -0.001265 0.003080 5 H 0.002919 -0.001562 0.006851 -0.009271 6 H -0.002498 0.004139 -0.009921 0.007376 7 O 8.108358 0.251549 -0.036036 -0.058260 8 H 0.251549 0.499058 -0.012226 0.011156 9 H -0.036036 -0.012226 0.605204 -0.042059 10 H -0.058260 0.011156 -0.042059 0.589679 Mulliken charges: 1 1 C -0.168581 2 C -0.088944 3 S -0.169350 4 H 0.084219 5 H 0.146910 6 H 0.118977 7 O -0.416923 8 H 0.256053 9 H 0.123637 10 H 0.114003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069059 2 C 0.176942 3 S -0.085130 7 O -0.160870 APT charges: 1 1 C 0.498243 2 C 0.125688 3 S -0.123395 4 H 0.018862 5 H -0.028494 6 H -0.017277 7 O -0.653182 8 H 0.247232 9 H -0.046180 10 H -0.021498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430565 2 C 0.079917 3 S -0.104533 7 O -0.405949 Electronic spatial extent (au): = 525.2515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3202 Y= 0.4288 Z= -0.5454 Tot= 0.7641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4154 YY= -32.1073 ZZ= -31.5380 XY= 3.2386 XZ= -4.9827 YZ= -2.8027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0618 YY= 2.2463 ZZ= 2.8155 XY= 3.2386 XZ= -4.9827 YZ= -2.8027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1734 YYY= 1.0533 ZZZ= 0.5909 XYY= 5.0476 XXY= 2.2069 XXZ= -8.1769 XZZ= 4.6481 YZZ= 0.6066 YYZ= 0.3757 XYZ= 0.3402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.5087 YYYY= -87.8518 ZZZZ= -57.8417 XXXY= 34.8127 XXXZ= -29.8912 YYYX= 3.2767 YYYZ= -4.9290 ZZZX= -5.4215 ZZZY= -3.1933 XXYY= -103.2781 XXZZ= -97.3674 YYZZ= -22.0324 XXYZ= -12.8487 YYXZ= -3.1736 ZZXY= 1.7646 N-N= 1.621288176272D+02 E-N=-1.634152335505D+03 KE= 5.521070744695D+02 Exact polarizability: 63.430 2.712 47.415 -0.723 0.216 44.179 Approx polarizability: 81.731 6.259 69.197 -0.106 -2.683 67.187 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001223354 -0.000400733 0.000858827 2 6 0.000659533 0.000207510 0.000246612 3 16 0.000028950 0.000076265 -0.000046429 4 1 0.000038758 0.000009159 0.000005141 5 1 -0.000213519 -0.000012338 0.000057754 6 1 -0.000252685 -0.000044415 -0.000062527 7 8 -0.000402965 0.000201056 -0.001240092 8 1 0.000631133 0.000152713 0.000257236 9 1 0.000898038 -0.000022450 -0.000012457 10 1 -0.000163890 -0.000166766 -0.000064066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240092 RMS 0.000453035 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1208284358 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000120 -0.000063 -0.000029 Rot= 1.000000 0.000043 -0.000013 -0.000026 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313363012 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31573693D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.13D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.35D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.42D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-10 3.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.47D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.33D-16 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85168 -19.13702 -10.23011 -10.21104 -7.93798 Alpha occ. eigenvalues -- -5.90186 -5.89841 -5.89175 -1.03644 -0.80589 Alpha occ. eigenvalues -- -0.70349 -0.62661 -0.52785 -0.47981 -0.45095 Alpha occ. eigenvalues -- -0.42209 -0.38654 -0.36331 -0.33726 -0.29638 Alpha occ. eigenvalues -- -0.24927 Alpha virt. eigenvalues -- -0.01473 0.00002 0.01811 0.02527 0.03654 Alpha virt. eigenvalues -- 0.05036 0.06779 0.07007 0.07491 0.07921 Alpha virt. eigenvalues -- 0.09605 0.10614 0.12335 0.12998 0.15483 Alpha virt. eigenvalues -- 0.15843 0.18599 0.18636 0.20717 0.22292 Alpha virt. eigenvalues -- 0.23141 0.25784 0.26056 0.28217 0.28634 Alpha virt. eigenvalues -- 0.31122 0.33498 0.33735 0.35042 0.38614 Alpha virt. eigenvalues -- 0.39342 0.41350 0.42952 0.45545 0.47001 Alpha virt. eigenvalues -- 0.50539 0.52645 0.56909 0.57954 0.60197 Alpha virt. eigenvalues -- 0.62339 0.65291 0.67116 0.69045 0.72171 Alpha virt. eigenvalues -- 0.77066 0.80861 0.82480 0.84754 0.90389 Alpha virt. eigenvalues -- 0.90838 0.96154 0.99095 1.05801 1.08193 Alpha virt. eigenvalues -- 1.09542 1.18059 1.20615 1.26304 1.26576 Alpha virt. eigenvalues -- 1.33013 1.37553 1.44125 1.47011 1.49358 Alpha virt. eigenvalues -- 1.53949 1.59444 1.66115 1.69909 1.71333 Alpha virt. eigenvalues -- 1.73297 1.78073 1.80901 1.89290 1.92740 Alpha virt. eigenvalues -- 2.00015 2.02834 2.04617 2.10811 2.14260 Alpha virt. eigenvalues -- 2.15235 2.19401 2.23435 2.24617 2.27600 Alpha virt. eigenvalues -- 2.29254 2.31773 2.36066 2.37637 2.40005 Alpha virt. eigenvalues -- 2.47247 2.52714 2.60014 2.67383 2.72346 Alpha virt. eigenvalues -- 2.75260 2.77921 2.78609 2.92686 3.12615 Alpha virt. eigenvalues -- 3.21759 3.24810 3.30583 3.33052 3.42049 Alpha virt. eigenvalues -- 3.44360 3.46829 3.48742 3.52748 3.56997 Alpha virt. eigenvalues -- 3.71803 3.90347 4.18690 4.21512 4.40516 Alpha virt. eigenvalues -- 5.04700 5.36702 5.74267 6.87201 6.95595 Alpha virt. eigenvalues -- 7.00820 7.14169 7.30730 7.90649 17.32599 Alpha virt. eigenvalues -- 17.37445 17.55967 23.85961 23.92035 49.92758 Alpha virt. eigenvalues -- 189.06374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106966 0.055098 0.045177 0.000639 -0.010087 -0.023186 2 C 0.055098 5.305391 0.075045 -0.016022 0.377524 0.399788 3 S 0.045177 0.075045 15.849513 0.279924 -0.047628 -0.041751 4 H 0.000639 -0.016022 0.279924 0.650630 -0.006677 0.005464 5 H -0.010087 0.377524 -0.047628 -0.006677 0.575046 -0.034328 6 H -0.023186 0.399788 -0.041751 0.005464 -0.034328 0.575604 7 O 0.178671 -0.045022 0.016996 0.000013 0.002805 -0.002522 8 H -0.002466 -0.006303 0.000617 -0.000013 -0.001544 0.004086 9 H 0.372603 -0.008296 0.002592 -0.001247 0.006774 -0.009822 10 H 0.443045 -0.047428 -0.010832 0.003042 -0.009174 0.007302 7 8 9 10 1 C 0.178671 -0.002466 0.372603 0.443045 2 C -0.045022 -0.006303 -0.008296 -0.047428 3 S 0.016996 0.000617 0.002592 -0.010832 4 H 0.000013 -0.000013 -0.001247 0.003042 5 H 0.002805 -0.001544 0.006774 -0.009174 6 H -0.002522 0.004086 -0.009822 0.007302 7 O 8.110894 0.251726 -0.036697 -0.058724 8 H 0.251726 0.499283 -0.012332 0.011186 9 H -0.036697 -0.012332 0.605237 -0.042033 10 H -0.058724 0.011186 -0.042033 0.589471 Mulliken charges: 1 1 C -0.166460 2 C -0.089775 3 S -0.169654 4 H 0.084248 5 H 0.147288 6 H 0.119365 7 O -0.418139 8 H 0.255759 9 H 0.123221 10 H 0.114146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070907 2 C 0.176878 3 S -0.085405 7 O -0.162380 APT charges: 1 1 C 0.497958 2 C 0.126253 3 S -0.124283 4 H 0.018818 5 H -0.027726 6 H -0.016613 7 O -0.653885 8 H 0.246673 9 H -0.045972 10 H -0.021223 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430764 2 C 0.081913 3 S -0.105465 7 O -0.407212 Electronic spatial extent (au): = 525.3075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3167 Y= 0.4283 Z= -0.5451 Tot= 0.7622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4400 YY= -32.0898 ZZ= -31.5329 XY= 3.2152 XZ= -4.9897 YZ= -2.7994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0857 YY= 2.2645 ZZ= 2.8213 XY= 3.2152 XZ= -4.9897 YZ= -2.7994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1274 YYY= 1.0422 ZZZ= 0.5906 XYY= 5.0599 XXY= 2.1834 XXZ= -8.2014 XZZ= 4.6454 YZZ= 0.6100 YYZ= 0.3718 XYZ= 0.3453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.7533 YYYY= -87.7885 ZZZZ= -57.8210 XXXY= 34.8417 XXXZ= -29.9268 YYYX= 3.2541 YYYZ= -4.9267 ZZZX= -5.4245 ZZZY= -3.1794 XXYY= -103.2710 XXZZ= -97.3863 YYZZ= -22.0100 XXYZ= -12.8431 YYXZ= -3.1707 ZZXY= 1.7424 N-N= 1.621208284358D+02 E-N=-1.634141069165D+03 KE= 5.521085993926D+02 Exact polarizability: 63.462 2.696 47.405 -0.735 0.213 44.174 Approx polarizability: 81.769 6.234 69.180 -0.127 -2.689 67.166 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001508055 -0.000886904 0.000507819 2 6 -0.000542929 -0.000181264 0.000027302 3 16 -0.000049431 -0.000022955 -0.000017417 4 1 0.000012363 -0.000003740 0.000001111 5 1 0.000144982 0.000032318 -0.000031300 6 1 0.000126679 0.000007868 0.000046139 7 8 -0.000145264 0.000683032 -0.000703769 8 1 0.000447092 0.000139294 0.000182973 9 1 -0.000432475 0.000178702 -0.000007988 10 1 -0.001069071 0.000053647 -0.000004869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508055 RMS 0.000457979 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1160304165 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000120 0.000063 0.000029 Rot= 1.000000 -0.000043 0.000013 0.000026 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313363015 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31206032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.89D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.31D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.17D-10 3.83D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.31D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.15D-16 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85167 -19.13737 -10.23033 -10.21067 -7.93795 Alpha occ. eigenvalues -- -5.90184 -5.89839 -5.89173 -1.03675 -0.80573 Alpha occ. eigenvalues -- -0.70361 -0.62641 -0.52822 -0.48052 -0.45073 Alpha occ. eigenvalues -- -0.42144 -0.38652 -0.36316 -0.33714 -0.29642 Alpha occ. eigenvalues -- -0.24917 Alpha virt. eigenvalues -- -0.01465 -0.00003 0.01816 0.02545 0.03653 Alpha virt. eigenvalues -- 0.05043 0.06788 0.07014 0.07495 0.07930 Alpha virt. eigenvalues -- 0.09610 0.10612 0.12336 0.13005 0.15473 Alpha virt. eigenvalues -- 0.15926 0.18486 0.18715 0.20730 0.22223 Alpha virt. eigenvalues -- 0.23126 0.25778 0.26051 0.28229 0.28653 Alpha virt. eigenvalues -- 0.31132 0.33504 0.33720 0.35073 0.38628 Alpha virt. eigenvalues -- 0.39347 0.41335 0.42977 0.45564 0.47027 Alpha virt. eigenvalues -- 0.50516 0.52584 0.56841 0.58029 0.60193 Alpha virt. eigenvalues -- 0.62315 0.65265 0.67165 0.69058 0.72167 Alpha virt. eigenvalues -- 0.77080 0.80784 0.82429 0.84817 0.90412 Alpha virt. eigenvalues -- 0.91112 0.96062 0.99037 1.05810 1.08175 Alpha virt. eigenvalues -- 1.09519 1.18207 1.20447 1.26273 1.26583 Alpha virt. eigenvalues -- 1.33066 1.37623 1.43991 1.47011 1.49307 Alpha virt. eigenvalues -- 1.53844 1.59500 1.66132 1.69697 1.71276 Alpha virt. eigenvalues -- 1.73179 1.78027 1.80728 1.89320 1.92384 Alpha virt. eigenvalues -- 1.99889 2.02823 2.04460 2.10826 2.14381 Alpha virt. eigenvalues -- 2.15360 2.19378 2.23474 2.24581 2.27712 Alpha virt. eigenvalues -- 2.29168 2.31731 2.36238 2.37666 2.40163 Alpha virt. eigenvalues -- 2.47396 2.52111 2.60314 2.67454 2.72589 Alpha virt. eigenvalues -- 2.75330 2.77625 2.78471 2.92908 3.12530 Alpha virt. eigenvalues -- 3.21879 3.25058 3.30540 3.33009 3.41862 Alpha virt. eigenvalues -- 3.44473 3.47008 3.48643 3.52654 3.56932 Alpha virt. eigenvalues -- 3.71795 3.90230 4.18459 4.21653 4.39899 Alpha virt. eigenvalues -- 5.04667 5.36481 5.74775 6.87186 6.95434 Alpha virt. eigenvalues -- 7.00801 7.14367 7.30666 7.90685 17.32609 Alpha virt. eigenvalues -- 17.37444 17.56008 23.85911 23.92038 49.92701 Alpha virt. eigenvalues -- 189.06405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103529 0.058120 0.045076 0.000615 -0.010206 -0.023340 2 C 0.058120 5.304988 0.074709 -0.016130 0.377469 0.399517 3 S 0.045076 0.074709 15.849105 0.279859 -0.047360 -0.041447 4 H 0.000615 -0.016130 0.279859 0.650954 -0.006689 0.005470 5 H -0.010206 0.377469 -0.047360 -0.006689 0.575556 -0.034518 6 H -0.023340 0.399517 -0.041447 0.005470 -0.034518 0.576236 7 O 0.180449 -0.046064 0.016984 0.000024 0.002801 -0.002333 8 H -0.002382 -0.006158 0.000669 -0.000014 -0.001543 0.004025 9 H 0.372821 -0.008699 0.002488 -0.001261 0.006835 -0.009957 10 H 0.443027 -0.049038 -0.010646 0.003150 -0.009275 0.007410 7 8 9 10 1 C 0.180449 -0.002382 0.372821 0.443027 2 C -0.046064 -0.006158 -0.008699 -0.049038 3 S 0.016984 0.000669 0.002488 -0.010646 4 H 0.000024 -0.000014 -0.001261 0.003150 5 H 0.002801 -0.001543 0.006835 -0.009275 6 H -0.002333 0.004025 -0.009957 0.007410 7 O 8.107481 0.252371 -0.036721 -0.056978 8 H 0.252371 0.497810 -0.012119 0.010918 9 H -0.036721 -0.012119 0.605578 -0.042272 10 H -0.056978 0.010918 -0.042272 0.589452 Mulliken charges: 1 1 C -0.167709 2 C -0.088713 3 S -0.169437 4 H 0.084023 5 H 0.146930 6 H 0.118938 7 O -0.418014 8 H 0.256424 9 H 0.123306 10 H 0.114252 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069850 2 C 0.177155 3 S -0.085414 7 O -0.161590 APT charges: 1 1 C 0.499925 2 C 0.125972 3 S -0.123762 4 H 0.018750 5 H -0.028532 6 H -0.017321 7 O -0.655854 8 H 0.248400 9 H -0.046186 10 H -0.021393 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432347 2 C 0.080119 3 S -0.105012 7 O -0.407454 Electronic spatial extent (au): = 525.2998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3323 Y= 0.4324 Z= -0.5439 Tot= 0.7702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3640 YY= -32.1014 ZZ= -31.5489 XY= 3.2644 XZ= -4.9959 YZ= -2.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0259 YY= 2.2367 ZZ= 2.7892 XY= 3.2644 XZ= -4.9959 YZ= -2.8038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4464 YYY= 1.0587 ZZZ= 0.5832 XYY= 5.0654 XXY= 2.3197 XXZ= -8.2535 XZZ= 4.6293 YZZ= 0.6075 YYZ= 0.3741 XYZ= 0.3437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.7020 YYYY= -87.8830 ZZZZ= -57.8377 XXXY= 35.1238 XXXZ= -30.0897 YYYX= 3.2830 YYYZ= -4.9339 ZZZX= -5.3952 ZZZY= -3.1839 XXYY= -103.2372 XXZZ= -97.4205 YYZZ= -22.0395 XXYZ= -12.8575 YYXZ= -3.1855 ZZXY= 1.7536 N-N= 1.621160304165D+02 E-N=-1.634127819206D+03 KE= 5.521047290336D+02 Exact polarizability: 63.450 2.732 47.421 -0.754 0.219 44.169 Approx polarizability: 81.748 6.293 69.205 -0.171 -2.677 67.151 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001513383 0.000855853 -0.000497041 2 6 0.000540528 0.000186015 -0.000026078 3 16 0.000049182 0.000021702 0.000017706 4 1 -0.000011543 0.000002632 -0.000000213 5 1 -0.000145505 -0.000032624 0.000030466 6 1 -0.000127844 -0.000008506 -0.000046462 7 8 0.000152815 -0.000668768 0.000693753 8 1 -0.000447358 -0.000143722 -0.000175687 9 1 0.000433381 -0.000175070 0.000014212 10 1 0.001069725 -0.000037513 -0.000010657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513383 RMS 0.000454989 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1166817707 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000026 0.000164 0.000029 Rot= 1.000000 0.000003 0.000001 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313361692 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31129402D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.86D-02 5.09D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.43D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.30D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.40D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85174 -19.13718 -10.23027 -10.21081 -7.93802 Alpha occ. eigenvalues -- -5.90191 -5.89846 -5.89180 -1.03654 -0.80582 Alpha occ. eigenvalues -- -0.70362 -0.62676 -0.52796 -0.47971 -0.45095 Alpha occ. eigenvalues -- -0.42201 -0.38636 -0.36328 -0.33702 -0.29645 Alpha occ. eigenvalues -- -0.24932 Alpha virt. eigenvalues -- -0.01466 0.00002 0.01813 0.02524 0.03657 Alpha virt. eigenvalues -- 0.05035 0.06787 0.07018 0.07517 0.07932 Alpha virt. eigenvalues -- 0.09608 0.10607 0.12339 0.13006 0.15482 Alpha virt. eigenvalues -- 0.15802 0.18549 0.18654 0.20726 0.22313 Alpha virt. eigenvalues -- 0.23132 0.25770 0.26043 0.28230 0.28675 Alpha virt. eigenvalues -- 0.31148 0.33515 0.33697 0.35086 0.38623 Alpha virt. eigenvalues -- 0.39342 0.41348 0.42959 0.45598 0.47046 Alpha virt. eigenvalues -- 0.50560 0.52615 0.56799 0.57945 0.60192 Alpha virt. eigenvalues -- 0.62314 0.65296 0.67166 0.69084 0.72181 Alpha virt. eigenvalues -- 0.77065 0.80784 0.82445 0.84799 0.90389 Alpha virt. eigenvalues -- 0.90812 0.96105 0.99105 1.05792 1.08187 Alpha virt. eigenvalues -- 1.09596 1.18188 1.20565 1.26316 1.26523 Alpha virt. eigenvalues -- 1.33036 1.37568 1.44080 1.47051 1.49387 Alpha virt. eigenvalues -- 1.53895 1.59676 1.66137 1.69899 1.71280 Alpha virt. eigenvalues -- 1.73163 1.78054 1.80891 1.89344 1.92589 Alpha virt. eigenvalues -- 1.99806 2.02924 2.04540 2.10753 2.14201 Alpha virt. eigenvalues -- 2.15264 2.19369 2.23478 2.24623 2.27975 Alpha virt. eigenvalues -- 2.29172 2.31803 2.36338 2.37691 2.40166 Alpha virt. eigenvalues -- 2.47169 2.52335 2.60139 2.67316 2.72514 Alpha virt. eigenvalues -- 2.75289 2.77917 2.78435 2.92739 3.12640 Alpha virt. eigenvalues -- 3.22103 3.24995 3.30397 3.32838 3.41909 Alpha virt. eigenvalues -- 3.44411 3.46914 3.48708 3.52652 3.57047 Alpha virt. eigenvalues -- 3.71674 3.90240 4.18464 4.21398 4.40617 Alpha virt. eigenvalues -- 5.04698 5.36582 5.74516 6.87197 6.95520 Alpha virt. eigenvalues -- 7.00837 7.14278 7.30698 7.90667 17.32609 Alpha virt. eigenvalues -- 17.37427 17.55980 23.86010 23.92096 49.92724 Alpha virt. eigenvalues -- 189.06393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105209 0.055750 0.045627 0.000760 -0.009627 -0.022992 2 C 0.055750 5.306809 0.074624 -0.016469 0.377052 0.399518 3 S 0.045627 0.074624 15.848285 0.280041 -0.047141 -0.041370 4 H 0.000760 -0.016469 0.280041 0.650791 -0.006660 0.005465 5 H -0.009627 0.377052 -0.047141 -0.006660 0.575574 -0.035191 6 H -0.022992 0.399518 -0.041370 0.005465 -0.035191 0.576210 7 O 0.179716 -0.045447 0.016993 0.000020 0.002803 -0.002357 8 H -0.002517 -0.006220 0.000662 -0.000014 -0.001545 0.004033 9 H 0.372641 -0.008375 0.002553 -0.001258 0.006791 -0.009886 10 H 0.442932 -0.048131 -0.010740 0.003091 -0.009218 0.007347 7 8 9 10 1 C 0.179716 -0.002517 0.372641 0.442932 2 C -0.045447 -0.006220 -0.008375 -0.048131 3 S 0.016993 0.000662 0.002553 -0.010740 4 H 0.000020 -0.000014 -0.001258 0.003091 5 H 0.002803 -0.001545 0.006791 -0.009218 6 H -0.002357 0.004033 -0.009886 0.007347 7 O 8.108885 0.252124 -0.036684 -0.057755 8 H 0.252124 0.498506 -0.012192 0.011042 9 H -0.036684 -0.012192 0.605434 -0.042398 10 H -0.057755 0.011042 -0.042398 0.589503 Mulliken charges: 1 1 C -0.167498 2 C -0.089113 3 S -0.169534 4 H 0.084234 5 H 0.147163 6 H 0.119224 7 O -0.418297 8 H 0.256121 9 H 0.123373 10 H 0.114327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070202 2 C 0.177274 3 S -0.085300 7 O -0.162176 APT charges: 1 1 C 0.498739 2 C 0.126498 3 S -0.123459 4 H 0.018803 5 H -0.028682 6 H -0.017443 7 O -0.654628 8 H 0.247531 9 H -0.046056 10 H -0.021303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431381 2 C 0.080373 3 S -0.104656 7 O -0.407097 Electronic spatial extent (au): = 525.3255 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3234 Y= 0.4326 Z= -0.5445 Tot= 0.7670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3922 YY= -32.0653 ZZ= -31.5650 XY= 3.2401 XZ= -4.9934 YZ= -2.7912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0514 YY= 2.2755 ZZ= 2.7759 XY= 3.2401 XZ= -4.9934 YZ= -2.7912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2756 YYY= 1.0772 ZZZ= 0.5732 XYY= 5.0713 XXY= 2.2500 XXZ= -8.2307 XZZ= 4.6310 YZZ= 0.5923 YYZ= 0.3858 XYZ= 0.3469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.1396 YYYY= -87.8025 ZZZZ= -57.8232 XXXY= 34.9877 XXXZ= -30.0146 YYYX= 3.2587 YYYZ= -4.9167 ZZZX= -5.4071 ZZZY= -3.1902 XXYY= -103.2534 XXZZ= -97.3940 YYZZ= -22.0323 XXYZ= -12.8536 YYXZ= -3.1818 ZZXY= 1.7477 N-N= 1.621166817707D+02 E-N=-1.634130075524D+03 KE= 5.521062111021D+02 Exact polarizability: 63.415 2.723 47.452 -0.743 0.227 44.146 Approx polarizability: 81.696 6.278 69.269 -0.148 -2.658 67.103 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337015 -0.000291785 -0.000062624 2 6 -0.000213185 0.001415613 0.000217434 3 16 0.000115177 0.000086266 0.000010571 4 1 0.000000942 0.000013906 0.000009054 5 1 -0.000032504 -0.000927364 0.000472509 6 1 -0.000063405 -0.000665669 -0.000751719 7 8 -0.000053417 -0.000051251 0.000041170 8 1 -0.000042932 -0.000015528 -0.000019679 9 1 -0.000046531 0.000250559 -0.000115312 10 1 -0.000001158 0.000185252 0.000198598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415613 RMS 0.000390667 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1200740372 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000026 -0.000164 -0.000029 Rot= 1.000000 -0.000003 -0.000001 -0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313361736 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31660398D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.95D-02 5.13D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.37D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.28D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.37D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.25D-16 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85161 -19.13720 -10.23016 -10.21090 -7.93791 Alpha occ. eigenvalues -- -5.90180 -5.89835 -5.89169 -1.03665 -0.80580 Alpha occ. eigenvalues -- -0.70348 -0.62625 -0.52810 -0.48062 -0.45074 Alpha occ. eigenvalues -- -0.42153 -0.38669 -0.36320 -0.33738 -0.29635 Alpha occ. eigenvalues -- -0.24913 Alpha virt. eigenvalues -- -0.01472 -0.00003 0.01814 0.02548 0.03650 Alpha virt. eigenvalues -- 0.05045 0.06780 0.07003 0.07470 0.07920 Alpha virt. eigenvalues -- 0.09607 0.10619 0.12333 0.12998 0.15473 Alpha virt. eigenvalues -- 0.15967 0.18545 0.18688 0.20721 0.22201 Alpha virt. eigenvalues -- 0.23135 0.25796 0.26060 0.28214 0.28613 Alpha virt. eigenvalues -- 0.31106 0.33486 0.33759 0.35031 0.38621 Alpha virt. eigenvalues -- 0.39344 0.41337 0.42971 0.45512 0.46983 Alpha virt. eigenvalues -- 0.50499 0.52613 0.56947 0.58042 0.60199 Alpha virt. eigenvalues -- 0.62342 0.65263 0.67112 0.69015 0.72157 Alpha virt. eigenvalues -- 0.77079 0.80863 0.82464 0.84772 0.90434 Alpha virt. eigenvalues -- 0.91120 0.96111 0.99026 1.05819 1.08183 Alpha virt. eigenvalues -- 1.09461 1.18073 1.20499 1.26263 1.26633 Alpha virt. eigenvalues -- 1.33040 1.37607 1.44034 1.46971 1.49278 Alpha virt. eigenvalues -- 1.53901 1.59282 1.66107 1.69716 1.71342 Alpha virt. eigenvalues -- 1.73307 1.78041 1.80737 1.89265 1.92526 Alpha virt. eigenvalues -- 2.00096 2.02739 2.04535 2.10886 2.14444 Alpha virt. eigenvalues -- 2.15329 2.19404 2.23416 2.24567 2.27332 Alpha virt. eigenvalues -- 2.29253 2.31702 2.35961 2.37618 2.40021 Alpha virt. eigenvalues -- 2.47482 2.52493 2.60214 2.67516 2.72432 Alpha virt. eigenvalues -- 2.75281 2.77592 2.78678 2.92850 3.12503 Alpha virt. eigenvalues -- 3.21508 3.24914 3.30743 3.33208 3.42006 Alpha virt. eigenvalues -- 3.44416 3.46921 3.48674 3.52749 3.56881 Alpha virt. eigenvalues -- 3.71927 3.90337 4.18656 4.21776 4.39810 Alpha virt. eigenvalues -- 5.04669 5.36606 5.74521 6.87192 6.95508 Alpha virt. eigenvalues -- 7.00784 7.14263 7.30699 7.90670 17.32599 Alpha virt. eigenvalues -- 17.37462 17.55996 23.85857 23.91985 49.92736 Alpha virt. eigenvalues -- 189.06388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105142 0.057532 0.044609 0.000499 -0.010656 -0.023525 2 C 0.057532 5.303497 0.075166 -0.015686 0.377907 0.399759 3 S 0.044609 0.075166 15.850323 0.279736 -0.047844 -0.041829 4 H 0.000499 -0.015686 0.279736 0.650799 -0.006708 0.005470 5 H -0.010656 0.377907 -0.047844 -0.006708 0.575082 -0.033669 6 H -0.023525 0.399759 -0.041829 0.005470 -0.033669 0.575673 7 O 0.179430 -0.045641 0.016985 0.000017 0.002801 -0.002497 8 H -0.002334 -0.006233 0.000625 -0.000013 -0.001541 0.004077 9 H 0.372783 -0.008621 0.002527 -0.001251 0.006819 -0.009893 10 H 0.443143 -0.048323 -0.010744 0.003100 -0.009233 0.007365 7 8 9 10 1 C 0.179430 -0.002334 0.372783 0.443143 2 C -0.045641 -0.006233 -0.008621 -0.048323 3 S 0.016985 0.000625 0.002527 -0.010744 4 H 0.000017 -0.000013 -0.001251 0.003100 5 H 0.002801 -0.001541 0.006819 -0.009233 6 H -0.002497 0.004077 -0.009893 0.007365 7 O 8.109471 0.251969 -0.036735 -0.057934 8 H 0.251969 0.498596 -0.012257 0.011061 9 H -0.036735 -0.012257 0.605390 -0.041908 10 H -0.057934 0.011061 -0.041908 0.589417 Mulliken charges: 1 1 C -0.166622 2 C -0.089357 3 S -0.169553 4 H 0.084036 5 H 0.147042 6 H 0.119068 7 O -0.417866 8 H 0.256051 9 H 0.123145 10 H 0.114056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070580 2 C 0.176753 3 S -0.085518 7 O -0.161815 APT charges: 1 1 C 0.499161 2 C 0.125700 3 S -0.124588 4 H 0.018758 5 H -0.027561 6 H -0.016470 7 O -0.655095 8 H 0.247535 9 H -0.046109 10 H -0.021330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431722 2 C 0.081668 3 S -0.105830 7 O -0.407561 Electronic spatial extent (au): = 525.2820 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3256 Y= 0.4280 Z= -0.5444 Tot= 0.7653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4121 YY= -32.1255 ZZ= -31.5169 XY= 3.2395 XZ= -4.9923 YZ= -2.8121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0606 YY= 2.2260 ZZ= 2.8346 XY= 3.2395 XZ= -4.9923 YZ= -2.8121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2973 YYY= 1.0230 ZZZ= 0.6004 XYY= 5.0541 XXY= 2.2532 XXZ= -8.2244 XZZ= 4.6439 YZZ= 0.6247 YYZ= 0.3605 XYZ= 0.3420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3183 YYYY= -87.8677 ZZZZ= -57.8361 XXXY= 34.9776 XXXZ= -30.0024 YYYX= 3.2778 YYYZ= -4.9437 ZZZX= -5.4125 ZZZY= -3.1739 XXYY= -103.2551 XXZZ= -97.4128 YYZZ= -22.0178 XXYZ= -12.8470 YYXZ= -3.1744 ZZXY= 1.7481 N-N= 1.621200740372D+02 E-N=-1.634138584800D+03 KE= 5.521071018025D+02 Exact polarizability: 63.496 2.705 47.375 -0.746 0.204 44.198 Approx polarizability: 81.819 6.249 69.118 -0.151 -2.707 67.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333185 0.000289317 0.000061796 2 6 0.000210604 -0.001394688 -0.000211819 3 16 -0.000114207 -0.000087246 -0.000010308 4 1 -0.000000607 -0.000015106 -0.000007932 5 1 0.000031201 0.000918645 -0.000482858 6 1 0.000061696 0.000654482 0.000756383 7 8 0.000052845 0.000052220 -0.000041625 8 1 0.000042382 0.000016744 0.000018859 9 1 0.000047036 -0.000250219 0.000116050 10 1 0.000002235 -0.000184149 -0.000198545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394688 RMS 0.000387194 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1171173884 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000052 0.000275 0.000053 Rot= 1.000000 0.000002 0.000005 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313361100 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31073069D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.26D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.35D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.21D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85166 -19.13704 -10.23031 -10.21076 -7.93795 Alpha occ. eigenvalues -- -5.90184 -5.89839 -5.89173 -1.03646 -0.80578 Alpha occ. eigenvalues -- -0.70354 -0.62640 -0.52814 -0.48021 -0.45055 Alpha occ. eigenvalues -- -0.42177 -0.38640 -0.36349 -0.33737 -0.29623 Alpha occ. eigenvalues -- -0.24920 Alpha virt. eigenvalues -- -0.01471 -0.00000 0.01814 0.02537 0.03654 Alpha virt. eigenvalues -- 0.05047 0.06778 0.07010 0.07490 0.07928 Alpha virt. eigenvalues -- 0.09606 0.10611 0.12333 0.12998 0.15472 Alpha virt. eigenvalues -- 0.15890 0.18562 0.18642 0.20716 0.22253 Alpha virt. eigenvalues -- 0.23157 0.25760 0.26050 0.28227 0.28625 Alpha virt. eigenvalues -- 0.31136 0.33497 0.33741 0.35077 0.38641 Alpha virt. eigenvalues -- 0.39349 0.41295 0.42980 0.45567 0.47024 Alpha virt. eigenvalues -- 0.50516 0.52593 0.56869 0.58013 0.60186 Alpha virt. eigenvalues -- 0.62344 0.65249 0.67072 0.69065 0.72159 Alpha virt. eigenvalues -- 0.77067 0.80816 0.82490 0.84777 0.90467 Alpha virt. eigenvalues -- 0.91017 0.96125 0.99047 1.05824 1.08191 Alpha virt. eigenvalues -- 1.09553 1.18167 1.20483 1.26277 1.26584 Alpha virt. eigenvalues -- 1.32905 1.37661 1.43964 1.47013 1.49247 Alpha virt. eigenvalues -- 1.53935 1.59538 1.66096 1.69749 1.71352 Alpha virt. eigenvalues -- 1.73237 1.78107 1.80764 1.89296 1.92544 Alpha virt. eigenvalues -- 1.99967 2.02885 2.04436 2.10875 2.14330 Alpha virt. eigenvalues -- 2.15255 2.19405 2.23443 2.24563 2.27723 Alpha virt. eigenvalues -- 2.29254 2.31527 2.35955 2.37579 2.39941 Alpha virt. eigenvalues -- 2.47398 2.52576 2.60250 2.67415 2.72550 Alpha virt. eigenvalues -- 2.75342 2.77668 2.78485 2.92891 3.12417 Alpha virt. eigenvalues -- 3.21888 3.24975 3.30596 3.33067 3.42069 Alpha virt. eigenvalues -- 3.44443 3.46870 3.48692 3.52680 3.56943 Alpha virt. eigenvalues -- 3.71722 3.90360 4.18540 4.21847 4.40093 Alpha virt. eigenvalues -- 5.04693 5.36546 5.74498 6.87215 6.95494 Alpha virt. eigenvalues -- 7.00774 7.14349 7.30713 7.90663 17.32606 Alpha virt. eigenvalues -- 17.37440 17.55994 23.85943 23.91968 49.92754 Alpha virt. eigenvalues -- 189.06382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104022 0.056614 0.044386 0.000679 -0.010026 -0.022982 2 C 0.056614 5.305998 0.075219 -0.016150 0.377399 0.399605 3 S 0.044386 0.075219 15.849613 0.279852 -0.047347 -0.041605 4 H 0.000679 -0.016150 0.279852 0.650864 -0.006683 0.005469 5 H -0.010026 0.377399 -0.047347 -0.006683 0.575360 -0.034580 6 H -0.022982 0.399605 -0.041605 0.005469 -0.034580 0.575909 7 O 0.179046 -0.044968 0.017026 0.000017 0.002760 -0.002445 8 H -0.001979 -0.006468 0.000617 -0.000014 -0.001539 0.004050 9 H 0.372922 -0.009110 0.002643 -0.001245 0.006814 -0.009890 10 H 0.443296 -0.048658 -0.010736 0.003092 -0.009206 0.007345 7 8 9 10 1 C 0.179046 -0.001979 0.372922 0.443296 2 C -0.044968 -0.006468 -0.009110 -0.048658 3 S 0.017026 0.000617 0.002643 -0.010736 4 H 0.000017 -0.000014 -0.001245 0.003092 5 H 0.002760 -0.001539 0.006814 -0.009206 6 H -0.002445 0.004050 -0.009890 0.007345 7 O 8.109772 0.252049 -0.037028 -0.058133 8 H 0.252049 0.498602 -0.012279 0.011055 9 H -0.037028 -0.012279 0.605425 -0.041312 10 H -0.058133 0.011055 -0.041312 0.589293 Mulliken charges: 1 1 C -0.165977 2 C -0.089481 3 S -0.169668 4 H 0.084119 5 H 0.147050 6 H 0.119123 7 O -0.418097 8 H 0.255906 9 H 0.123059 10 H 0.113966 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071049 2 C 0.176691 3 S -0.085549 7 O -0.162191 APT charges: 1 1 C 0.498724 2 C 0.126006 3 S -0.124126 4 H 0.018748 5 H -0.028369 6 H -0.017174 7 O -0.655130 8 H 0.247294 9 H -0.045385 10 H -0.020588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432751 2 C 0.080463 3 S -0.105378 7 O -0.407836 Electronic spatial extent (au): = 525.3014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3245 Y= 0.4328 Z= -0.5442 Tot= 0.7673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4109 YY= -32.1083 ZZ= -31.5267 XY= 3.2389 XZ= -4.9927 YZ= -2.8067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0623 YY= 2.2403 ZZ= 2.8219 XY= 3.2389 XZ= -4.9927 YZ= -2.8067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2588 YYY= 1.0796 ZZZ= 0.5711 XYY= 5.0479 XXY= 2.2423 XXZ= -8.2299 XZZ= 4.6563 YZZ= 0.5836 YYZ= 0.3893 XYZ= 0.3383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3366 YYYY= -87.8269 ZZZZ= -57.8329 XXXY= 34.9680 XXXZ= -30.0112 YYYX= 3.2912 YYYZ= -4.9313 ZZZX= -5.4206 ZZZY= -3.1771 XXYY= -103.2643 XXZZ= -97.3951 YYZZ= -22.0185 XXYZ= -12.8514 YYXZ= -3.1646 ZZXY= 1.7281 N-N= 1.621171173884D+02 E-N=-1.634133311278D+03 KE= 5.521071356553D+02 Exact polarizability: 63.478 2.711 47.391 -0.744 0.207 44.186 Approx polarizability: 81.786 6.248 69.145 -0.150 -2.702 67.187 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284638 0.001454467 0.000268642 2 6 -0.000053463 0.000408278 0.000074087 3 16 0.000002586 0.000017179 0.000008045 4 1 -0.000006374 -0.000003480 -0.000002362 5 1 0.000006719 -0.000237872 0.000125645 6 1 0.000010208 -0.000175847 -0.000200828 7 8 0.000144088 0.000122074 0.000039196 8 1 -0.000006833 0.000013126 -0.000001062 9 1 -0.000193529 -0.000932155 0.000498332 10 1 -0.000188039 -0.000665770 -0.000809696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454467 RMS 0.000404732 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1196302381 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000052 -0.000275 -0.000053 Rot= 1.000000 -0.000002 -0.000005 0.000024 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313361056 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31699291D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.32D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85169 -19.13734 -10.23012 -10.21094 -7.93798 Alpha occ. eigenvalues -- -5.90186 -5.89841 -5.89175 -1.03673 -0.80583 Alpha occ. eigenvalues -- -0.70356 -0.62662 -0.52792 -0.48013 -0.45115 Alpha occ. eigenvalues -- -0.42174 -0.38666 -0.36299 -0.33703 -0.29657 Alpha occ. eigenvalues -- -0.24925 Alpha virt. eigenvalues -- -0.01467 -0.00001 0.01813 0.02534 0.03653 Alpha virt. eigenvalues -- 0.05032 0.06789 0.07012 0.07496 0.07924 Alpha virt. eigenvalues -- 0.09609 0.10615 0.12339 0.13006 0.15482 Alpha virt. eigenvalues -- 0.15879 0.18527 0.18707 0.20731 0.22262 Alpha virt. eigenvalues -- 0.23109 0.25803 0.26055 0.28218 0.28663 Alpha virt. eigenvalues -- 0.31118 0.33505 0.33714 0.35039 0.38605 Alpha virt. eigenvalues -- 0.39337 0.41392 0.42951 0.45542 0.47004 Alpha virt. eigenvalues -- 0.50541 0.52635 0.56884 0.57967 0.60207 Alpha virt. eigenvalues -- 0.62312 0.65309 0.67202 0.69038 0.72181 Alpha virt. eigenvalues -- 0.77078 0.80829 0.82417 0.84798 0.90361 Alpha virt. eigenvalues -- 0.90909 0.96091 0.99083 1.05789 1.08177 Alpha virt. eigenvalues -- 1.09507 1.18094 1.20581 1.26299 1.26574 Alpha virt. eigenvalues -- 1.33169 1.37516 1.44153 1.47010 1.49426 Alpha virt. eigenvalues -- 1.53860 1.59408 1.66146 1.69867 1.71271 Alpha virt. eigenvalues -- 1.73236 1.77988 1.80867 1.89311 1.92571 Alpha virt. eigenvalues -- 1.99943 2.02772 2.04644 2.10763 2.14319 Alpha virt. eigenvalues -- 2.15338 2.19368 2.23461 2.24627 2.27581 Alpha virt. eigenvalues -- 2.29173 2.31943 2.36324 2.37748 2.40268 Alpha virt. eigenvalues -- 2.47254 2.52250 2.60101 2.67420 2.72392 Alpha virt. eigenvalues -- 2.75225 2.77880 2.78599 2.92698 3.12721 Alpha virt. eigenvalues -- 3.21753 3.24899 3.30563 3.32967 3.41846 Alpha virt. eigenvalues -- 3.44384 3.46958 3.48696 3.52723 3.56986 Alpha virt. eigenvalues -- 3.71878 3.90218 4.18604 4.21303 4.40333 Alpha virt. eigenvalues -- 5.04675 5.36643 5.74542 6.87174 6.95534 Alpha virt. eigenvalues -- 7.00847 7.14189 7.30684 7.90672 17.32602 Alpha virt. eigenvalues -- 17.37449 17.55980 23.85929 23.92109 49.92707 Alpha virt. eigenvalues -- 189.06397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106403 0.056604 0.045883 0.000584 -0.010271 -0.023535 2 C 0.056604 5.304361 0.074537 -0.016008 0.377597 0.399691 3 S 0.045883 0.074537 15.849008 0.279928 -0.047639 -0.041594 4 H 0.000584 -0.016008 0.279928 0.650721 -0.006684 0.005465 5 H -0.010271 0.377597 -0.047639 -0.006684 0.575251 -0.034268 6 H -0.023535 0.399691 -0.041594 0.005465 -0.034268 0.575940 7 O 0.180088 -0.046123 0.016951 0.000020 0.002845 -0.002408 8 H -0.002865 -0.005991 0.000669 -0.000014 -0.001547 0.004059 9 H 0.372481 -0.007878 0.002439 -0.001264 0.006797 -0.009891 10 H 0.442774 -0.047802 -0.010749 0.003099 -0.009245 0.007367 7 8 9 10 1 C 0.180088 -0.002865 0.372481 0.442774 2 C -0.046123 -0.005991 -0.007878 -0.047802 3 S 0.016951 0.000669 0.002439 -0.010749 4 H 0.000020 -0.000014 -0.001264 0.003099 5 H 0.002845 -0.001547 0.006797 -0.009245 6 H -0.002408 0.004059 -0.009891 0.007367 7 O 8.108594 0.252042 -0.036393 -0.057561 8 H 0.252042 0.498501 -0.012172 0.011049 9 H -0.036393 -0.012172 0.605442 -0.043013 10 H -0.057561 0.011049 -0.043013 0.589667 Mulliken charges: 1 1 C -0.168147 2 C -0.088988 3 S -0.169435 4 H 0.084152 5 H 0.147164 6 H 0.119174 7 O -0.418055 8 H 0.256267 9 H 0.123452 10 H 0.114415 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069720 2 C 0.177350 3 S -0.085283 7 O -0.161788 APT charges: 1 1 C 0.499151 2 C 0.126226 3 S -0.123922 4 H 0.018818 5 H -0.027892 6 H -0.016759 7 O -0.654598 8 H 0.247769 9 H -0.046765 10 H -0.022029 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430357 2 C 0.081575 3 S -0.105103 7 O -0.406829 Electronic spatial extent (au): = 525.3061 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3246 Y= 0.4279 Z= -0.5448 Tot= 0.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3935 YY= -32.0827 ZZ= -31.5552 XY= 3.2408 XZ= -4.9929 YZ= -2.7966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0497 YY= 2.2611 ZZ= 2.7886 XY= 3.2408 XZ= -4.9929 YZ= -2.7966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3139 YYY= 1.0207 ZZZ= 0.6030 XYY= 5.0774 XXY= 2.2611 XXZ= -8.2252 XZZ= 4.6184 YZZ= 0.6341 YYZ= 0.3567 XYZ= 0.3506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.1217 YYYY= -87.8435 ZZZZ= -57.8262 XXXY= 34.9977 XXXZ= -30.0057 YYYX= 3.2455 YYYZ= -4.9292 ZZZX= -5.3988 ZZZY= -3.1869 XXYY= -103.2444 XXZZ= -97.4117 YYZZ= -22.0316 XXYZ= -12.8493 YYXZ= -3.1916 ZZXY= 1.7681 N-N= 1.621196302381D+02 E-N=-1.634135336487D+03 KE= 5.521061790611D+02 Exact polarizability: 63.433 2.718 47.436 -0.745 0.225 44.157 Approx polarizability: 81.730 6.279 69.241 -0.149 -2.664 67.131 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287029 -0.001472780 -0.000272106 2 6 0.000051637 -0.000407347 -0.000073747 3 16 -0.000002195 -0.000018566 -0.000007540 4 1 0.000007205 0.000002413 0.000003209 5 1 -0.000007410 0.000237672 -0.000126267 6 1 -0.000011554 0.000174970 0.000200632 7 8 -0.000143026 -0.000121121 -0.000039057 8 1 0.000006880 -0.000011864 -0.000000067 9 1 0.000195106 0.000939842 -0.000490538 10 1 0.000190387 0.000676781 0.000805482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472780 RMS 0.000407653 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0649154479 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000002 -0.000130 0.000171 Rot= 1.000000 0.000016 -0.000029 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313329317 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31391593D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D+00 5.42D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.96D-02 5.25D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.38D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.33D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.47D-13 1.07D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.31D-16 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85233 -19.13718 -10.23020 -10.21087 -7.93840 Alpha occ. eigenvalues -- -5.90231 -5.89888 -5.89218 -1.03659 -0.80552 Alpha occ. eigenvalues -- -0.70295 -0.62612 -0.52801 -0.48010 -0.45045 Alpha occ. eigenvalues -- -0.42167 -0.38619 -0.36317 -0.33718 -0.29640 Alpha occ. eigenvalues -- -0.24916 Alpha virt. eigenvalues -- -0.01486 -0.00085 0.01818 0.02529 0.03653 Alpha virt. eigenvalues -- 0.04973 0.06782 0.07006 0.07492 0.07926 Alpha virt. eigenvalues -- 0.09580 0.10603 0.12325 0.12991 0.15477 Alpha virt. eigenvalues -- 0.15881 0.18549 0.18676 0.20723 0.22257 Alpha virt. eigenvalues -- 0.23136 0.25783 0.26047 0.28229 0.28656 Alpha virt. eigenvalues -- 0.31137 0.33498 0.33727 0.35062 0.38618 Alpha virt. eigenvalues -- 0.39305 0.41343 0.42898 0.45538 0.46994 Alpha virt. eigenvalues -- 0.50508 0.52612 0.56849 0.57985 0.60185 Alpha virt. eigenvalues -- 0.62296 0.65278 0.67135 0.69049 0.71978 Alpha virt. eigenvalues -- 0.77030 0.80834 0.82451 0.84830 0.90430 Alpha virt. eigenvalues -- 0.90935 0.96104 0.99067 1.05807 1.08185 Alpha virt. eigenvalues -- 1.09533 1.18126 1.20533 1.26278 1.26582 Alpha virt. eigenvalues -- 1.33029 1.37592 1.44055 1.46596 1.49111 Alpha virt. eigenvalues -- 1.53727 1.59559 1.66146 1.69902 1.71372 Alpha virt. eigenvalues -- 1.73240 1.78018 1.80795 1.89220 1.92546 Alpha virt. eigenvalues -- 1.99960 2.02734 2.04625 2.10819 2.14288 Alpha virt. eigenvalues -- 2.15324 2.19460 2.22989 2.24582 2.27663 Alpha virt. eigenvalues -- 2.29173 2.31742 2.36136 2.37681 2.40053 Alpha virt. eigenvalues -- 2.47336 2.52397 2.60092 2.67413 2.72244 Alpha virt. eigenvalues -- 2.74967 2.77770 2.78410 2.92792 3.12571 Alpha virt. eigenvalues -- 3.21768 3.24865 3.30555 3.32994 3.41931 Alpha virt. eigenvalues -- 3.44412 3.46905 3.48692 3.52694 3.56959 Alpha virt. eigenvalues -- 3.71773 3.90282 4.18555 4.21581 4.40205 Alpha virt. eigenvalues -- 5.04684 5.36595 5.74519 6.87195 6.95514 Alpha virt. eigenvalues -- 7.00810 7.14272 7.30699 7.90223 17.32565 Alpha virt. eigenvalues -- 17.37210 17.55932 23.85922 23.92040 49.92731 Alpha virt. eigenvalues -- 189.05807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104532 0.057364 0.045980 0.000899 -0.010529 -0.023092 2 C 0.057364 5.304937 0.073517 -0.016493 0.377891 0.399268 3 S 0.045980 0.073517 15.851238 0.280204 -0.047503 -0.041457 4 H 0.000899 -0.016493 0.280204 0.649020 -0.006683 0.005436 5 H -0.010529 0.377891 -0.047503 -0.006683 0.575227 -0.034420 6 H -0.023092 0.399268 -0.041457 0.005436 -0.034420 0.576042 7 O 0.179429 -0.045328 0.016962 0.000014 0.002807 -0.002445 8 H -0.002381 -0.006263 0.000637 -0.000015 -0.001539 0.004047 9 H 0.372731 -0.008565 0.002554 -0.001245 0.006806 -0.009887 10 H 0.443129 -0.048258 -0.010760 0.003110 -0.009217 0.007354 7 8 9 10 1 C 0.179429 -0.002381 0.372731 0.443129 2 C -0.045328 -0.006263 -0.008565 -0.048258 3 S 0.016962 0.000637 0.002554 -0.010760 4 H 0.000014 -0.000015 -0.001245 0.003110 5 H 0.002807 -0.001539 0.006806 -0.009217 6 H -0.002445 0.004047 -0.009887 0.007354 7 O 8.109147 0.252046 -0.036703 -0.057847 8 H 0.252046 0.498567 -0.012230 0.011049 9 H -0.036703 -0.012230 0.605428 -0.042150 10 H -0.057847 0.011049 -0.042150 0.589412 Mulliken charges: 1 1 C -0.168061 2 C -0.088070 3 S -0.171372 4 H 0.085753 5 H 0.147160 6 H 0.119153 7 O -0.418081 8 H 0.256081 9 H 0.123260 10 H 0.114178 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069377 2 C 0.178243 3 S -0.085620 7 O -0.162000 APT charges: 1 1 C 0.498912 2 C 0.125480 3 S -0.122519 4 H 0.017810 5 H -0.027994 6 H -0.017071 7 O -0.654827 8 H 0.247538 9 H -0.046067 10 H -0.021262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431583 2 C 0.080414 3 S -0.104709 7 O -0.407288 Electronic spatial extent (au): = 525.4089 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3246 Y= 0.4320 Z= -0.5464 Tot= 0.7685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4120 YY= -32.1014 ZZ= -31.5403 XY= 3.2361 XZ= -4.9862 YZ= -2.8092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0608 YY= 2.2499 ZZ= 2.8109 XY= 3.2361 XZ= -4.9862 YZ= -2.8092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3295 YYY= 1.0730 ZZZ= 0.5687 XYY= 5.0734 XXY= 2.2694 XXZ= -8.2562 XZZ= 4.6356 YZZ= 0.6038 YYZ= 0.3732 XYZ= 0.3576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.4008 YYYY= -87.9302 ZZZZ= -57.9343 XXXY= 34.9074 XXXZ= -29.8981 YYYX= 3.2275 YYYZ= -4.8972 ZZZX= -5.3721 ZZZY= -3.1579 XXYY= -103.2934 XXZZ= -97.4250 YYZZ= -22.0414 XXYZ= -12.8551 YYXZ= -3.1776 ZZXY= 1.7571 N-N= 1.620649154479D+02 E-N=-1.634016491961D+03 KE= 5.520942441492D+02 Exact polarizability: 63.487 2.736 47.502 -0.768 0.124 44.294 Approx polarizability: 81.798 6.277 69.366 -0.152 -2.882 67.424 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008773 0.000014032 -0.000007824 2 6 0.000003267 0.000026519 -0.000062319 3 16 0.000027225 -0.002954538 0.003884658 4 1 -0.000018341 0.002961362 -0.003880158 5 1 0.000000166 0.000017370 0.000010414 6 1 -0.000016164 -0.000069849 0.000055799 7 8 0.000004318 0.000002143 -0.000001156 8 1 0.000002076 0.000000777 -0.000001003 9 1 -0.000000081 -0.000002675 -0.000001762 10 1 -0.000011240 0.000004859 0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884658 RMS 0.001260424 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1728786750 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000002 0.000130 -0.000171 Rot= 1.000000 -0.000016 0.000029 0.000021 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313327568 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31388421D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.77D+00 5.55D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.86D-02 4.97D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.43D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.34D-13 1.10D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.19D-16 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85101 -19.13720 -10.23023 -10.21083 -7.93752 Alpha occ. eigenvalues -- -5.90139 -5.89793 -5.89130 -1.03660 -0.80611 Alpha occ. eigenvalues -- -0.70418 -0.62690 -0.52804 -0.48023 -0.45125 Alpha occ. eigenvalues -- -0.42186 -0.38687 -0.36331 -0.33723 -0.29641 Alpha occ. eigenvalues -- -0.24929 Alpha virt. eigenvalues -- -0.01454 0.00082 0.01810 0.02542 0.03654 Alpha virt. eigenvalues -- 0.05108 0.06785 0.07015 0.07495 0.07925 Alpha virt. eigenvalues -- 0.09635 0.10624 0.12347 0.13014 0.15478 Alpha virt. eigenvalues -- 0.15888 0.18546 0.18668 0.20724 0.22258 Alpha virt. eigenvalues -- 0.23131 0.25784 0.26056 0.28216 0.28632 Alpha virt. eigenvalues -- 0.31117 0.33503 0.33728 0.35054 0.38625 Alpha virt. eigenvalues -- 0.39379 0.41341 0.43030 0.45572 0.47039 Alpha virt. eigenvalues -- 0.50549 0.52617 0.56903 0.57995 0.60206 Alpha virt. eigenvalues -- 0.62359 0.65281 0.67145 0.69054 0.72359 Alpha virt. eigenvalues -- 0.77122 0.80813 0.82460 0.84742 0.90424 Alpha virt. eigenvalues -- 0.90962 0.96112 0.99064 1.05806 1.08184 Alpha virt. eigenvalues -- 1.09527 1.18140 1.20532 1.26299 1.26577 Alpha virt. eigenvalues -- 1.33048 1.37584 1.44058 1.47432 1.49543 Alpha virt. eigenvalues -- 1.54088 1.59377 1.66095 1.69694 1.71251 Alpha virt. eigenvalues -- 1.73225 1.78073 1.80829 1.89406 1.92572 Alpha virt. eigenvalues -- 1.99937 2.02923 2.04461 2.10830 2.14356 Alpha virt. eigenvalues -- 2.15276 2.19314 2.23862 2.24696 2.27651 Alpha virt. eigenvalues -- 2.29262 2.31768 2.36173 2.37614 2.40133 Alpha virt. eigenvalues -- 2.47316 2.52431 2.60257 2.67417 2.72649 Alpha virt. eigenvalues -- 2.75632 2.77770 2.78707 2.92799 3.12576 Alpha virt. eigenvalues -- 3.21871 3.25009 3.30601 3.33037 3.41980 Alpha virt. eigenvalues -- 3.44413 3.46927 3.48693 3.52705 3.56968 Alpha virt. eigenvalues -- 3.71823 3.90295 4.18601 4.21589 4.40215 Alpha virt. eigenvalues -- 5.04682 5.36592 5.74518 6.87194 6.95514 Alpha virt. eigenvalues -- 7.00811 7.14270 7.30698 7.91114 17.32643 Alpha virt. eigenvalues -- 17.37711 17.56040 23.85949 23.92039 49.92729 Alpha virt. eigenvalues -- 189.06982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105835 0.055893 0.044256 0.000366 -0.009774 -0.023424 2 C 0.055893 5.305355 0.076280 -0.015662 0.377117 0.400032 3 S 0.044256 0.076280 15.847351 0.279507 -0.047481 -0.041747 4 H 0.000366 -0.015662 0.279507 0.652701 -0.006684 0.005499 5 H -0.009774 0.377117 -0.047481 -0.006684 0.575375 -0.034427 6 H -0.023424 0.400032 -0.041747 0.005499 -0.034427 0.575802 7 O 0.179718 -0.045763 0.017017 0.000023 0.002797 -0.002408 8 H -0.002469 -0.006191 0.000650 -0.000013 -0.001547 0.004062 9 H 0.372692 -0.008427 0.002525 -0.001263 0.006803 -0.009891 10 H 0.442945 -0.048191 -0.010724 0.003081 -0.009233 0.007356 7 8 9 10 1 C 0.179718 -0.002469 0.372692 0.442945 2 C -0.045763 -0.006191 -0.008427 -0.048191 3 S 0.017017 0.000650 0.002525 -0.010724 4 H 0.000023 -0.000013 -0.001263 0.003081 5 H 0.002797 -0.001547 0.006803 -0.009233 6 H -0.002408 0.004062 -0.009891 0.007356 7 O 8.109208 0.252046 -0.036715 -0.057840 8 H 0.252046 0.498536 -0.012219 0.011053 9 H -0.036715 -0.012219 0.605392 -0.042154 10 H -0.057840 0.011053 -0.042154 0.589500 Mulliken charges: 1 1 C -0.166040 2 C -0.090444 3 S -0.167634 4 H 0.082445 5 H 0.147055 6 H 0.119146 7 O -0.418083 8 H 0.256091 9 H 0.123256 10 H 0.114206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071423 2 C 0.175757 3 S -0.085189 7 O -0.161991 APT charges: 1 1 C 0.498989 2 C 0.126745 3 S -0.125512 4 H 0.019733 5 H -0.028262 6 H -0.016856 7 O -0.654902 8 H 0.247528 9 H -0.046095 10 H -0.021368 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431526 2 C 0.081627 3 S -0.105778 7 O -0.407374 Electronic spatial extent (au): = 525.1982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3245 Y= 0.4287 Z= -0.5427 Tot= 0.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3923 YY= -32.0894 ZZ= -31.5413 XY= 3.2434 XZ= -4.9992 YZ= -2.7940 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0513 YY= 2.2516 ZZ= 2.7997 XY= 3.2434 XZ= -4.9992 YZ= -2.7940 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2433 YYY= 1.0274 ZZZ= 0.6051 XYY= 5.0521 XXY= 2.2343 XXZ= -8.1994 XZZ= 4.6394 YZZ= 0.6135 YYZ= 0.3729 XYZ= 0.3311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0569 YYYY= -87.7398 ZZZZ= -57.7247 XXXY= 35.0569 XXXZ= -30.1178 YYYX= 3.3088 YYYZ= -4.9634 ZZZX= -5.4473 ZZZY= -3.2053 XXYY= -103.2149 XXZZ= -97.3818 YYZZ= -22.0076 XXYZ= -12.8451 YYXZ= -3.1785 ZZXY= 1.7388 N-N= 1.621728786750D+02 E-N=-1.634254519665D+03 KE= 5.521195690388D+02 Exact polarizability: 63.425 2.692 47.325 -0.721 0.306 44.051 Approx polarizability: 81.716 6.251 69.021 -0.147 -2.489 66.898 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008479 -0.000014081 0.000007772 2 6 -0.000004821 -0.000027806 0.000062465 3 16 -0.000026108 0.003118803 -0.004098843 4 1 0.000019776 -0.003127302 0.004095834 5 1 -0.000000885 -0.000017214 -0.000010657 6 1 0.000014990 0.000069631 -0.000056468 7 8 -0.000004522 -0.000000806 0.000000692 8 1 -0.000002500 0.000000388 0.000000268 9 1 0.000000479 0.000002615 0.000001992 10 1 0.000012069 -0.000004229 -0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098843 RMS 0.001330392 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1744068308 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000022 0.000120 0.000114 Rot= 1.000000 0.000043 0.000013 -0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313313681 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31095569D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.41D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.37D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.20D-16 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85165 -19.13699 -10.22891 -10.21065 -7.93794 Alpha occ. eigenvalues -- -5.90183 -5.89838 -5.89172 -1.03641 -0.80590 Alpha occ. eigenvalues -- -0.70398 -0.62697 -0.52878 -0.48023 -0.45086 Alpha occ. eigenvalues -- -0.42212 -0.38652 -0.36345 -0.33749 -0.29643 Alpha occ. eigenvalues -- -0.24919 Alpha virt. eigenvalues -- -0.01463 0.00003 0.01819 0.02546 0.03669 Alpha virt. eigenvalues -- 0.05043 0.06789 0.07017 0.07503 0.07928 Alpha virt. eigenvalues -- 0.09615 0.10617 0.12340 0.13014 0.15521 Alpha virt. eigenvalues -- 0.15950 0.18604 0.18679 0.20724 0.22293 Alpha virt. eigenvalues -- 0.23191 0.25793 0.26060 0.28229 0.28668 Alpha virt. eigenvalues -- 0.31132 0.33504 0.33739 0.35067 0.38610 Alpha virt. eigenvalues -- 0.39343 0.41339 0.42929 0.45560 0.47033 Alpha virt. eigenvalues -- 0.50533 0.52633 0.56903 0.58094 0.60242 Alpha virt. eigenvalues -- 0.62415 0.65278 0.67466 0.69119 0.72205 Alpha virt. eigenvalues -- 0.77089 0.80827 0.82443 0.84784 0.90425 Alpha virt. eigenvalues -- 0.90993 0.96116 0.99092 1.05821 1.08179 Alpha virt. eigenvalues -- 1.09539 1.18122 1.20525 1.26274 1.26562 Alpha virt. eigenvalues -- 1.33051 1.37642 1.44170 1.47019 1.49385 Alpha virt. eigenvalues -- 1.53918 1.59503 1.66209 1.69910 1.71374 Alpha virt. eigenvalues -- 1.73409 1.78124 1.80932 1.89340 1.92631 Alpha virt. eigenvalues -- 2.00095 2.02869 2.04634 2.11109 2.14477 Alpha virt. eigenvalues -- 2.15484 2.19515 2.23560 2.24664 2.27813 Alpha virt. eigenvalues -- 2.29546 2.31960 2.36627 2.37916 2.40359 Alpha virt. eigenvalues -- 2.47698 2.52622 2.60314 2.67452 2.72442 Alpha virt. eigenvalues -- 2.75225 2.77827 2.78571 2.92940 3.12515 Alpha virt. eigenvalues -- 3.21861 3.25021 3.30605 3.33026 3.41823 Alpha virt. eigenvalues -- 3.44323 3.46718 3.48621 3.52727 3.56942 Alpha virt. eigenvalues -- 3.71959 3.90537 4.18954 4.23146 4.40477 Alpha virt. eigenvalues -- 5.04716 5.36651 5.74575 6.87205 6.95538 Alpha virt. eigenvalues -- 7.00883 7.14340 7.30740 7.90672 17.32606 Alpha virt. eigenvalues -- 17.37447 17.55992 23.86078 23.93124 49.92747 Alpha virt. eigenvalues -- 189.06396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097722 0.058376 0.045654 0.000665 -0.010237 -0.023208 2 C 0.058376 5.303816 0.074525 -0.016107 0.377783 0.399714 3 S 0.045654 0.074525 15.849427 0.279887 -0.047451 -0.041607 4 H 0.000665 -0.016107 0.279887 0.650828 -0.006689 0.005468 5 H -0.010237 0.377783 -0.047451 -0.006689 0.575167 -0.034421 6 H -0.023208 0.399714 -0.041607 0.005468 -0.034421 0.575932 7 O 0.180304 -0.045762 0.017013 0.000020 0.002805 -0.002421 8 H -0.002465 -0.006173 0.000656 -0.000014 -0.001540 0.004047 9 H 0.373349 -0.008055 0.002434 -0.001263 0.006818 -0.009884 10 H 0.443568 -0.048088 -0.010772 0.003083 -0.009234 0.007365 7 8 9 10 1 C 0.180304 -0.002465 0.373349 0.443568 2 C -0.045762 -0.006173 -0.008055 -0.048088 3 S 0.017013 0.000656 0.002434 -0.010772 4 H 0.000020 -0.000014 -0.001263 0.003083 5 H 0.002805 -0.001540 0.006818 -0.009234 6 H -0.002421 0.004047 -0.009884 0.007365 7 O 8.109336 0.251962 -0.036315 -0.057785 8 H 0.251962 0.498833 -0.012278 0.011092 9 H -0.036315 -0.012278 0.604660 -0.042514 10 H -0.057785 0.011092 -0.042514 0.589671 Mulliken charges: 1 1 C -0.163727 2 C -0.090028 3 S -0.169765 4 H 0.084121 5 H 0.146999 6 H 0.119014 7 O -0.419157 8 H 0.255879 9 H 0.123048 10 H 0.113615 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072937 2 C 0.175985 3 S -0.085644 7 O -0.163277 APT charges: 1 1 C 0.494836 2 C 0.126884 3 S -0.124562 4 H 0.018727 5 H -0.027853 6 H -0.016990 7 O -0.653708 8 H 0.247195 9 H -0.044025 10 H -0.020504 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430306 2 C 0.082041 3 S -0.105835 7 O -0.406513 Electronic spatial extent (au): = 525.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3225 Y= 0.4243 Z= -0.5492 Tot= 0.7653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4113 YY= -32.0793 ZZ= -31.5298 XY= 3.2320 XZ= -4.9983 YZ= -2.7959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0712 YY= 2.2608 ZZ= 2.8103 XY= 3.2320 XZ= -4.9983 YZ= -2.7959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2719 YYY= 1.0043 ZZZ= 0.5641 XYY= 5.0773 XXY= 2.2337 XXZ= -8.2360 XZZ= 4.6461 YZZ= 0.5990 YYZ= 0.3593 XYZ= 0.3498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3865 YYYY= -87.6799 ZZZZ= -57.6493 XXXY= 34.9311 XXXZ= -30.0284 YYYX= 3.2225 YYYZ= -4.8784 ZZZX= -5.4320 ZZZY= -3.1543 XXYY= -103.2215 XXZZ= -97.3719 YYZZ= -21.9810 XXYZ= -12.8294 YYXZ= -3.1928 ZZXY= 1.7371 N-N= 1.621744068308D+02 E-N=-1.634260700784D+03 KE= 5.521251439723D+02 Exact polarizability: 63.424 2.710 47.321 -0.748 0.173 44.028 Approx polarizability: 81.698 6.235 69.050 -0.171 -2.746 66.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554287 0.003958966 0.003955079 2 6 -0.000000798 -0.000370699 -0.000414637 3 16 -0.000034060 -0.000014166 -0.000010380 4 1 -0.000003453 -0.000002129 0.000003786 5 1 0.000061646 0.000247914 0.000558753 6 1 0.000007584 0.000094747 -0.000114627 7 8 0.000156842 0.000056460 -0.000026005 8 1 0.000023958 0.000001293 -0.000014444 9 1 -0.000538296 -0.002439700 -0.005554249 10 1 -0.000227711 -0.001532685 0.001616723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554249 RMS 0.001575536 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0632427935 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000022 -0.000120 -0.000114 Rot= 1.000000 -0.000043 -0.000013 0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313315809 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31579725D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.34D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.30D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.40D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.27D-16 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85170 -19.13740 -10.23151 -10.21106 -7.93799 Alpha occ. eigenvalues -- -5.90188 -5.89843 -5.89176 -1.03679 -0.80572 Alpha occ. eigenvalues -- -0.70314 -0.62606 -0.52728 -0.48011 -0.45083 Alpha occ. eigenvalues -- -0.42141 -0.38655 -0.36304 -0.33691 -0.29638 Alpha occ. eigenvalues -- -0.24926 Alpha virt. eigenvalues -- -0.01475 -0.00003 0.01808 0.02525 0.03637 Alpha virt. eigenvalues -- 0.05037 0.06777 0.07004 0.07483 0.07924 Alpha virt. eigenvalues -- 0.09599 0.10609 0.12332 0.12989 0.15425 Alpha virt. eigenvalues -- 0.15825 0.18488 0.18668 0.20723 0.22218 Alpha virt. eigenvalues -- 0.23081 0.25774 0.26043 0.28216 0.28620 Alpha virt. eigenvalues -- 0.31121 0.33497 0.33716 0.35049 0.38634 Alpha virt. eigenvalues -- 0.39343 0.41346 0.43000 0.45550 0.46995 Alpha virt. eigenvalues -- 0.50522 0.52595 0.56845 0.57883 0.60150 Alpha virt. eigenvalues -- 0.62244 0.65280 0.66817 0.68991 0.72137 Alpha virt. eigenvalues -- 0.77056 0.80819 0.82466 0.84787 0.90422 Alpha virt. eigenvalues -- 0.90912 0.96100 0.99040 1.05792 1.08190 Alpha virt. eigenvalues -- 1.09521 1.18143 1.20540 1.26302 1.26597 Alpha virt. eigenvalues -- 1.33026 1.37532 1.43943 1.47003 1.49279 Alpha virt. eigenvalues -- 1.53877 1.59441 1.66036 1.69689 1.71251 Alpha virt. eigenvalues -- 1.73066 1.77976 1.80699 1.89269 1.92484 Alpha virt. eigenvalues -- 1.99807 2.02788 2.04445 2.10499 2.14170 Alpha virt. eigenvalues -- 2.15105 2.19263 2.23347 2.24523 2.27479 Alpha virt. eigenvalues -- 2.28909 2.31519 2.35653 2.37483 2.39810 Alpha virt. eigenvalues -- 2.46974 2.52207 2.60040 2.67368 2.72501 Alpha virt. eigenvalues -- 2.75342 2.77702 2.78513 2.92651 3.12624 Alpha virt. eigenvalues -- 3.21779 3.24853 3.30540 3.33019 3.42072 Alpha virt. eigenvalues -- 3.44500 3.47131 3.48764 3.52675 3.56987 Alpha virt. eigenvalues -- 3.71635 3.90038 4.17960 4.20300 4.39954 Alpha virt. eigenvalues -- 5.04650 5.36536 5.74463 6.87183 6.95489 Alpha virt. eigenvalues -- 7.00736 7.14199 7.30657 7.90662 17.32602 Alpha virt. eigenvalues -- 17.37441 17.55982 23.85782 23.90986 49.92713 Alpha virt. eigenvalues -- 189.06382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.112614 0.054839 0.044620 0.000593 -0.010049 -0.023313 2 C 0.054839 5.306529 0.075231 -0.016047 0.377211 0.399590 3 S 0.044620 0.075231 15.849187 0.279894 -0.047539 -0.041592 4 H 0.000593 -0.016047 0.279894 0.650758 -0.006678 0.005466 5 H -0.010049 0.377211 -0.047539 -0.006678 0.575434 -0.034425 6 H -0.023313 0.399590 -0.041592 0.005466 -0.034425 0.575906 7 O 0.178836 -0.045328 0.016965 0.000017 0.002797 -0.002431 8 H -0.002385 -0.006279 0.000631 -0.000014 -0.001546 0.004061 9 H 0.372052 -0.008920 0.002648 -0.001246 0.006790 -0.009893 10 H 0.442507 -0.048358 -0.010711 0.003107 -0.009215 0.007346 7 8 9 10 1 C 0.178836 -0.002385 0.372052 0.442507 2 C -0.045328 -0.006279 -0.008920 -0.048358 3 S 0.016965 0.000631 0.002648 -0.010711 4 H 0.000017 -0.000014 -0.001246 0.003107 5 H 0.002797 -0.001546 0.006790 -0.009215 6 H -0.002431 0.004061 -0.009893 0.007346 7 O 8.109004 0.252130 -0.037099 -0.057900 8 H 0.252130 0.498266 -0.012170 0.011011 9 H -0.037099 -0.012170 0.606215 -0.041789 10 H -0.057900 0.011011 -0.041789 0.589250 Mulliken charges: 1 1 C -0.170316 2 C -0.088468 3 S -0.169334 4 H 0.084149 5 H 0.147218 6 H 0.119286 7 O -0.416992 8 H 0.256293 9 H 0.123411 10 H 0.114754 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067849 2 C 0.178035 3 S -0.085185 7 O -0.160699 APT charges: 1 1 C 0.503111 2 C 0.125330 3 S -0.123482 4 H 0.018839 5 H -0.028404 6 H -0.016937 7 O -0.656036 8 H 0.247877 9 H -0.048172 10 H -0.022125 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432814 2 C 0.079988 3 S -0.104643 7 O -0.408159 Electronic spatial extent (au): = 525.4337 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3265 Y= 0.4365 Z= -0.5395 Tot= 0.7670 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3927 YY= -32.1115 ZZ= -31.5520 XY= 3.2478 XZ= -4.9871 YZ= -2.8077 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0406 YY= 2.2406 ZZ= 2.8000 XY= 3.2478 XZ= -4.9871 YZ= -2.8077 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3020 YYY= 1.0963 ZZZ= 0.6104 XYY= 5.0481 XXY= 2.2698 XXZ= -8.2189 XZZ= 4.6286 YZZ= 0.6186 YYZ= 0.3872 XYZ= 0.3389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0680 YYYY= -87.9902 ZZZZ= -58.0113 XXXY= 35.0351 XXXZ= -29.9878 YYYX= 3.3144 YYYZ= -4.9836 ZZZX= -5.3869 ZZZY= -3.2100 XXYY= -103.2868 XXZZ= -97.4350 YYZZ= -22.0685 XXYZ= -12.8717 YYXZ= -3.1630 ZZXY= 1.7591 N-N= 1.620632427935D+02 E-N=-1.634009892577D+03 KE= 5.520886871644D+02 Exact polarizability: 63.486 2.718 47.506 -0.741 0.260 44.317 Approx polarizability: 81.816 6.293 69.335 -0.127 -2.617 67.408 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510641 -0.003789637 -0.003674900 2 6 -0.000000934 0.000367046 0.000407994 3 16 0.000034129 0.000012983 0.000011038 4 1 0.000004275 0.000001084 -0.000002996 5 1 -0.000061136 -0.000246841 -0.000555467 6 1 -0.000008448 -0.000095281 0.000114187 7 8 -0.000161334 -0.000058679 0.000023412 8 1 -0.000024650 0.000000219 0.000013325 9 1 0.000503917 0.002303859 0.005249564 10 1 0.000224822 0.001505247 -0.001586158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005249564 RMS 0.001492288 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1733093122 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000023 -0.000161 0.000002 Rot= 1.000000 -0.000049 -0.000005 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313312617 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.30825444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.89D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.38D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.41D-04. 22 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.27D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.29D-13 1.11D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.96D-16 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 51.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85160 -19.13718 -10.23010 -10.20955 -7.93789 Alpha occ. eigenvalues -- -5.90178 -5.89833 -5.89167 -1.03660 -0.80616 Alpha occ. eigenvalues -- -0.70350 -0.62749 -0.52801 -0.48076 -0.45087 Alpha occ. eigenvalues -- -0.42196 -0.38725 -0.36326 -0.33729 -0.29634 Alpha occ. eigenvalues -- -0.24919 Alpha virt. eigenvalues -- -0.01468 0.00004 0.01819 0.02558 0.03663 Alpha virt. eigenvalues -- 0.05044 0.06788 0.07015 0.07514 0.07937 Alpha virt. eigenvalues -- 0.09610 0.10621 0.12348 0.13007 0.15484 Alpha virt. eigenvalues -- 0.16026 0.18551 0.18706 0.20728 0.22299 Alpha virt. eigenvalues -- 0.23134 0.25790 0.26067 0.28231 0.28655 Alpha virt. eigenvalues -- 0.31148 0.33503 0.33738 0.35002 0.38613 Alpha virt. eigenvalues -- 0.39343 0.41342 0.42981 0.45554 0.47037 Alpha virt. eigenvalues -- 0.50527 0.52625 0.56993 0.58060 0.60196 Alpha virt. eigenvalues -- 0.62359 0.65309 0.67195 0.69419 0.72187 Alpha virt. eigenvalues -- 0.77094 0.80838 0.82441 0.84802 0.90368 Alpha virt. eigenvalues -- 0.90972 0.96111 0.99077 1.05823 1.08213 Alpha virt. eigenvalues -- 1.09537 1.18122 1.20533 1.26252 1.26543 Alpha virt. eigenvalues -- 1.33057 1.37603 1.44049 1.47029 1.49382 Alpha virt. eigenvalues -- 1.53893 1.59767 1.66111 1.69890 1.71451 Alpha virt. eigenvalues -- 1.73291 1.78036 1.80895 1.89376 1.92627 Alpha virt. eigenvalues -- 2.00205 2.02917 2.04610 2.10895 2.14718 Alpha virt. eigenvalues -- 2.15501 2.19635 2.23570 2.24796 2.28169 Alpha virt. eigenvalues -- 2.29272 2.32220 2.36407 2.37748 2.40205 Alpha virt. eigenvalues -- 2.47500 2.52585 2.60217 2.67380 2.72421 Alpha virt. eigenvalues -- 2.75324 2.77724 2.78554 2.92788 3.12524 Alpha virt. eigenvalues -- 3.21970 3.24854 3.30698 3.33039 3.41958 Alpha virt. eigenvalues -- 3.44441 3.46832 3.48408 3.52730 3.56910 Alpha virt. eigenvalues -- 3.72114 3.90295 4.19777 4.22192 4.40537 Alpha virt. eigenvalues -- 5.04688 5.36609 5.74540 6.87204 6.95515 Alpha virt. eigenvalues -- 7.00811 7.14275 7.30698 7.90653 17.32611 Alpha virt. eigenvalues -- 17.37448 17.55977 23.87032 23.92261 49.92733 Alpha virt. eigenvalues -- 189.06373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102825 0.058997 0.044729 0.000592 -0.009841 -0.023065 2 C 0.058997 5.297625 0.075873 -0.015951 0.377919 0.400754 3 S 0.044729 0.075873 15.848906 0.279941 -0.047274 -0.041547 4 H 0.000592 -0.015951 0.279941 0.650590 -0.006694 0.005496 5 H -0.009841 0.377919 -0.047274 -0.006694 0.575315 -0.034746 6 H -0.023065 0.400754 -0.041547 0.005496 -0.034746 0.575486 7 O 0.179421 -0.045337 0.017014 0.000019 0.002813 -0.002395 8 H -0.002440 -0.006293 0.000654 -0.000014 -0.001552 0.004037 9 H 0.373005 -0.008820 0.002577 -0.001244 0.006818 -0.009897 10 H 0.443002 -0.048031 -0.010719 0.003069 -0.009242 0.007383 7 8 9 10 1 C 0.179421 -0.002440 0.373005 0.443002 2 C -0.045337 -0.006293 -0.008820 -0.048031 3 S 0.017014 0.000654 0.002577 -0.010719 4 H 0.000019 -0.000014 -0.001244 0.003069 5 H 0.002813 -0.001552 0.006818 -0.009242 6 H -0.002395 0.004037 -0.009897 0.007383 7 O 8.109277 0.252066 -0.036757 -0.057816 8 H 0.252066 0.498608 -0.012228 0.011064 9 H -0.036757 -0.012228 0.605598 -0.042126 10 H -0.057816 0.011064 -0.042126 0.589338 Mulliken charges: 1 1 C -0.167226 2 C -0.086737 3 S -0.170155 4 H 0.084195 5 H 0.146483 6 H 0.118495 7 O -0.418305 8 H 0.256097 9 H 0.123076 10 H 0.114077 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069926 2 C 0.178241 3 S -0.085960 7 O -0.162208 APT charges: 1 1 C 0.500505 2 C 0.122402 3 S -0.123989 4 H 0.018991 5 H -0.027164 6 H -0.015214 7 O -0.655572 8 H 0.247608 9 H -0.046444 10 H -0.021122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432939 2 C 0.080024 3 S -0.104999 7 O -0.407964 Electronic spatial extent (au): = 525.1708 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3273 Y= 0.4353 Z= -0.5441 Tot= 0.7698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4006 YY= -32.0799 ZZ= -31.5360 XY= 3.2433 XZ= -4.9907 YZ= -2.8036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0618 YY= 2.2589 ZZ= 2.8028 XY= 3.2433 XZ= -4.9907 YZ= -2.8036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3109 YYY= 1.1047 ZZZ= 0.5851 XYY= 5.0674 XXY= 2.2664 XXZ= -8.2248 XZZ= 4.6399 YZZ= 0.6155 YYZ= 0.3804 XYZ= 0.3446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3097 YYYY= -87.6246 ZZZZ= -57.7231 XXXY= 34.9978 XXXZ= -30.0008 YYYX= 3.2837 YYYZ= -4.9504 ZZZX= -5.4008 ZZZY= -3.2247 XXYY= -103.2165 XXZZ= -97.3874 YYZZ= -21.9920 XXYZ= -12.8669 YYXZ= -3.1749 ZZXY= 1.7542 N-N= 1.621733093122D+02 E-N=-1.634256892544D+03 KE= 5.521242615264D+02 Exact polarizability: 63.417 2.685 47.281 -0.742 0.268 44.074 Approx polarizability: 81.696 6.233 69.000 -0.141 -2.595 66.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084987 0.000343474 -0.001312584 2 6 -0.000620850 -0.005257391 0.001308099 3 16 -0.000051175 -0.000070326 0.000086419 4 1 0.000015424 0.000064555 -0.000065838 5 1 0.000225395 0.001140940 0.002741535 6 1 0.000470012 0.004099079 -0.004079405 7 8 0.000044453 0.000020876 0.000034104 8 1 0.000018001 0.000010259 -0.000026625 9 1 0.000075253 0.000320776 0.000680326 10 1 -0.000091526 -0.000672242 0.000633968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005257391 RMS 0.001587245 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0643424012 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000023 0.000161 -0.000002 Rot= 1.000000 0.000049 0.000005 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313314503 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31942267D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.92D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.40D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.30D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.31D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85175 -19.13720 -10.23032 -10.21215 -7.93804 Alpha occ. eigenvalues -- -5.90192 -5.89847 -5.89181 -1.03659 -0.80547 Alpha occ. eigenvalues -- -0.70361 -0.62554 -0.52804 -0.47958 -0.45082 Alpha occ. eigenvalues -- -0.42156 -0.38582 -0.36323 -0.33712 -0.29647 Alpha occ. eigenvalues -- -0.24926 Alpha virt. eigenvalues -- -0.01470 -0.00004 0.01808 0.02512 0.03644 Alpha virt. eigenvalues -- 0.05036 0.06778 0.07007 0.07471 0.07915 Alpha virt. eigenvalues -- 0.09605 0.10605 0.12322 0.12997 0.15465 Alpha virt. eigenvalues -- 0.15750 0.18540 0.18642 0.20719 0.22216 Alpha virt. eigenvalues -- 0.23133 0.25777 0.26035 0.28215 0.28633 Alpha virt. eigenvalues -- 0.31106 0.33498 0.33717 0.35114 0.38631 Alpha virt. eigenvalues -- 0.39344 0.41342 0.42948 0.45556 0.46990 Alpha virt. eigenvalues -- 0.50529 0.52603 0.56740 0.57937 0.60195 Alpha virt. eigenvalues -- 0.62297 0.65249 0.67073 0.68705 0.72152 Alpha virt. eigenvalues -- 0.77054 0.80809 0.82469 0.84769 0.90477 Alpha virt. eigenvalues -- 0.90934 0.96104 0.99054 1.05790 1.08157 Alpha virt. eigenvalues -- 1.09524 1.18142 1.20532 1.26325 1.26616 Alpha virt. eigenvalues -- 1.33020 1.37573 1.44065 1.46992 1.49282 Alpha virt. eigenvalues -- 1.53902 1.59179 1.66133 1.69720 1.71168 Alpha virt. eigenvalues -- 1.73181 1.78062 1.80733 1.89232 1.92489 Alpha virt. eigenvalues -- 1.99686 2.02742 2.04470 2.10747 2.13891 Alpha virt. eigenvalues -- 2.15077 2.19156 2.23315 2.24403 2.27116 Alpha virt. eigenvalues -- 2.29160 2.31319 2.35936 2.37562 2.39998 Alpha virt. eigenvalues -- 2.47160 2.52248 2.60137 2.67443 2.72522 Alpha virt. eigenvalues -- 2.75245 2.77807 2.78509 2.92799 3.12615 Alpha virt. eigenvalues -- 3.21677 3.25023 3.30460 3.32994 3.41945 Alpha virt. eigenvalues -- 3.44388 3.46995 3.48981 3.52674 3.57020 Alpha virt. eigenvalues -- 3.71487 3.90281 4.17074 4.21311 4.39895 Alpha virt. eigenvalues -- 5.04679 5.36578 5.74497 6.87185 6.95514 Alpha virt. eigenvalues -- 7.00810 7.14267 7.30699 7.90681 17.32596 Alpha virt. eigenvalues -- 17.37441 17.55997 23.84794 23.91881 49.92727 Alpha virt. eigenvalues -- 189.06406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107577 0.054222 0.045524 0.000672 -0.010450 -0.023418 2 C 0.054222 5.312578 0.073919 -0.016207 0.377085 0.398505 3 S 0.045524 0.073919 15.849698 0.279837 -0.047714 -0.041635 4 H 0.000672 -0.016207 0.279837 0.650995 -0.006673 0.005438 5 H -0.010450 0.377085 -0.047714 -0.006673 0.575302 -0.034101 6 H -0.023418 0.398505 -0.041635 0.005438 -0.034101 0.576414 7 O 0.179730 -0.045755 0.016964 0.000018 0.002789 -0.002462 8 H -0.002411 -0.006159 0.000633 -0.000014 -0.001534 0.004073 9 H 0.372412 -0.008164 0.002502 -0.001264 0.006792 -0.009882 10 H 0.443075 -0.048419 -0.010766 0.003121 -0.009208 0.007327 7 8 9 10 1 C 0.179730 -0.002411 0.372412 0.443075 2 C -0.045755 -0.006159 -0.008164 -0.048419 3 S 0.016964 0.000633 0.002502 -0.010766 4 H 0.000018 -0.000014 -0.001264 0.003121 5 H 0.002789 -0.001534 0.006792 -0.009208 6 H -0.002462 0.004073 -0.009882 0.007327 7 O 8.109078 0.252027 -0.036662 -0.057872 8 H 0.252027 0.498492 -0.012220 0.011038 9 H -0.036662 -0.012220 0.605221 -0.042178 10 H -0.057872 0.011038 -0.042178 0.589575 Mulliken charges: 1 1 C -0.166932 2 C -0.091606 3 S -0.168961 4 H 0.084077 5 H 0.147711 6 H 0.119740 7 O -0.417855 8 H 0.256076 9 H 0.123443 10 H 0.114307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070818 2 C 0.175845 3 S -0.084885 7 O -0.161779 APT charges: 1 1 C 0.497377 2 C 0.129861 3 S -0.124067 4 H 0.018576 5 H -0.029096 6 H -0.018734 7 O -0.654153 8 H 0.247459 9 H -0.045717 10 H -0.021508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430152 2 C 0.082032 3 S -0.105490 7 O -0.406694 Electronic spatial extent (au): = 525.4362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3218 Y= 0.4252 Z= -0.5448 Tot= 0.7623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4034 YY= -32.1110 ZZ= -31.5456 XY= 3.2363 XZ= -4.9949 YZ= -2.7996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0501 YY= 2.2423 ZZ= 2.8077 XY= 3.2363 XZ= -4.9949 YZ= -2.7996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2616 YYY= 0.9950 ZZZ= 0.5890 XYY= 5.0580 XXY= 2.2368 XXZ= -8.2303 XZZ= 4.6350 YZZ= 0.6017 YYZ= 0.3659 XYZ= 0.3443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.1468 YYYY= -88.0464 ZZZZ= -57.9361 XXXY= 34.9676 XXXZ= -30.0161 YYYX= 3.2527 YYYZ= -4.9102 ZZZX= -5.4188 ZZZY= -3.1383 XXYY= -103.2918 XXZZ= -97.4191 YYZZ= -22.0572 XXYZ= -12.8336 YYXZ= -3.1812 ZZXY= 1.7416 N-N= 1.620643424012D+02 E-N=-1.634013724372D+03 KE= 5.520895738530D+02 Exact polarizability: 63.494 2.743 47.546 -0.747 0.163 44.270 Approx polarizability: 81.818 6.295 69.387 -0.158 -2.772 67.342 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088074 -0.000330806 0.001310501 2 6 0.000586969 0.005015868 -0.001167619 3 16 0.000052309 0.000070737 -0.000087083 4 1 -0.000014119 -0.000065461 0.000066933 5 1 -0.000218390 -0.001112649 -0.002672767 6 1 -0.000446540 -0.003891684 0.003871334 7 8 -0.000044839 -0.000020390 -0.000034381 8 1 -0.000018763 -0.000008957 0.000025836 9 1 -0.000075675 -0.000323353 -0.000685125 10 1 0.000090974 0.000666695 -0.000627629 ------------------------------------------------------------------- Cartesian Forces: Max 0.005015868 RMS 0.001515673 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1098843921 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000021 -0.000137 0.000085 Rot= 1.000000 0.000105 0.000017 0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313312961 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31231793D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.43D-04. 22 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.35D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.34D-13 1.11D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D-16 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 51.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85166 -19.13729 -10.23079 -10.21052 -7.93795 Alpha occ. eigenvalues -- -5.90183 -5.89838 -5.89172 -1.03667 -0.80587 Alpha occ. eigenvalues -- -0.70328 -0.62641 -0.52847 -0.47995 -0.45045 Alpha occ. eigenvalues -- -0.42231 -0.38642 -0.36276 -0.33727 -0.29651 Alpha occ. eigenvalues -- -0.24925 Alpha virt. eigenvalues -- -0.01468 0.00002 0.01815 0.02524 0.03659 Alpha virt. eigenvalues -- 0.05034 0.06778 0.07015 0.07490 0.07926 Alpha virt. eigenvalues -- 0.09597 0.10609 0.12337 0.13003 0.15490 Alpha virt. eigenvalues -- 0.15887 0.18514 0.18670 0.20722 0.22280 Alpha virt. eigenvalues -- 0.23119 0.25759 0.26071 0.28221 0.28638 Alpha virt. eigenvalues -- 0.31127 0.33505 0.33729 0.35026 0.38651 Alpha virt. eigenvalues -- 0.39347 0.41345 0.42963 0.45553 0.47018 Alpha virt. eigenvalues -- 0.50505 0.52571 0.56927 0.57989 0.60179 Alpha virt. eigenvalues -- 0.62319 0.65250 0.66967 0.69161 0.72171 Alpha virt. eigenvalues -- 0.77063 0.80812 0.82453 0.84795 0.90448 Alpha virt. eigenvalues -- 0.90955 0.96116 0.99073 1.05798 1.08182 Alpha virt. eigenvalues -- 1.09543 1.18139 1.20502 1.26275 1.26581 Alpha virt. eigenvalues -- 1.33015 1.37577 1.44094 1.47018 1.49302 Alpha virt. eigenvalues -- 1.53890 1.59542 1.66137 1.69753 1.71270 Alpha virt. eigenvalues -- 1.73165 1.78030 1.80873 1.89237 1.92422 Alpha virt. eigenvalues -- 1.99979 2.02846 2.04567 2.10819 2.14160 Alpha virt. eigenvalues -- 2.15403 2.19365 2.23427 2.24629 2.27902 Alpha virt. eigenvalues -- 2.29162 2.31663 2.36055 2.37535 2.40022 Alpha virt. eigenvalues -- 2.47219 2.52382 2.60148 2.67427 2.72439 Alpha virt. eigenvalues -- 2.75270 2.77782 2.78501 2.92820 3.12538 Alpha virt. eigenvalues -- 3.21770 3.24894 3.30607 3.33041 3.41942 Alpha virt. eigenvalues -- 3.44391 3.47047 3.48630 3.52690 3.56974 Alpha virt. eigenvalues -- 3.71820 3.90207 4.18740 4.21182 4.40127 Alpha virt. eigenvalues -- 5.04688 5.36564 5.74428 6.87172 6.95513 Alpha virt. eigenvalues -- 7.00824 7.14225 7.30685 7.90665 17.32606 Alpha virt. eigenvalues -- 17.37447 17.55984 23.86249 23.91588 49.92716 Alpha virt. eigenvalues -- 189.06386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108911 0.056459 0.044486 0.000616 -0.010102 -0.023146 2 C 0.056459 5.302944 0.075650 -0.015969 0.377766 0.399688 3 S 0.044486 0.075650 15.849121 0.279866 -0.047297 -0.041677 4 H 0.000616 -0.015969 0.279866 0.650695 -0.006696 0.005466 5 H -0.010102 0.377766 -0.047297 -0.006696 0.575062 -0.034549 6 H -0.023146 0.399688 -0.041677 0.005466 -0.034549 0.576179 7 O 0.178885 -0.045375 0.016989 0.000017 0.002858 -0.002471 8 H -0.002177 -0.006316 0.000629 -0.000014 -0.001568 0.004085 9 H 0.372353 -0.008335 0.002601 -0.001257 0.006826 -0.009903 10 H 0.443333 -0.048964 -0.010836 0.003126 -0.009225 0.007341 7 8 9 10 1 C 0.178885 -0.002177 0.372353 0.443333 2 C -0.045375 -0.006316 -0.008335 -0.048964 3 S 0.016989 0.000629 0.002601 -0.010836 4 H 0.000017 -0.000014 -0.001257 0.003126 5 H 0.002858 -0.001568 0.006826 -0.009225 6 H -0.002471 0.004085 -0.009903 0.007341 7 O 8.109436 0.251874 -0.036554 -0.058091 8 H 0.251874 0.498692 -0.012259 0.010990 9 H -0.036554 -0.012259 0.604951 -0.042061 10 H -0.058091 0.010990 -0.042061 0.589881 Mulliken charges: 1 1 C -0.169619 2 C -0.087547 3 S -0.169532 4 H 0.084149 5 H 0.146923 6 H 0.118987 7 O -0.417569 8 H 0.256063 9 H 0.123638 10 H 0.114506 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068525 2 C 0.178364 3 S -0.085383 7 O -0.161505 APT charges: 1 1 C 0.500916 2 C 0.124561 3 S -0.123699 4 H 0.018810 5 H -0.027255 6 H -0.017140 7 O -0.655057 8 H 0.247381 9 H -0.045671 10 H -0.022845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432400 2 C 0.080165 3 S -0.104889 7 O -0.407676 Electronic spatial extent (au): = 525.3212 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3263 Y= 0.4348 Z= -0.5481 Tot= 0.7720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4002 YY= -32.1009 ZZ= -31.5403 XY= 3.2449 XZ= -4.9974 YZ= -2.7957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0530 YY= 2.2462 ZZ= 2.8068 XY= 3.2449 XZ= -4.9974 YZ= -2.7957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2917 YYY= 1.0932 ZZZ= 0.5671 XYY= 5.0562 XXY= 2.2636 XXZ= -8.2352 XZZ= 4.6379 YZZ= 0.6138 YYZ= 0.3701 XYZ= 0.3483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.2203 YYYY= -87.9235 ZZZZ= -57.7989 XXXY= 35.0137 XXXZ= -30.0201 YYYX= 3.3015 YYYZ= -4.8470 ZZZX= -5.4311 ZZZY= -3.1070 XXYY= -103.2786 XXZZ= -97.3950 YYZZ= -22.0264 XXYZ= -12.8146 YYXZ= -3.1845 ZZXY= 1.7534 N-N= 1.621098843921D+02 E-N=-1.634114916825D+03 KE= 5.521039148171D+02 Exact polarizability: 63.454 2.702 47.466 -0.759 0.101 44.150 Approx polarizability: 81.754 6.263 69.277 -0.186 -2.860 67.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385980 -0.003194379 0.005311166 2 6 -0.000195332 -0.001015663 -0.002668468 3 16 0.000014829 0.000024147 -0.000013927 4 1 0.000008373 -0.000011025 0.000010247 5 1 0.000250477 0.001181714 0.002574175 6 1 -0.000043064 -0.000178322 0.000128789 7 8 -0.000057582 0.000081313 -0.000141610 8 1 0.000026982 -0.000059084 0.000085442 9 1 -0.000145744 -0.000766056 -0.001519948 10 1 0.000527043 0.003937355 -0.003765866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005311166 RMS 0.001710859 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1277571370 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000021 0.000137 -0.000085 Rot= 1.000000 -0.000105 -0.000017 -0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313311549 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31539886D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.50D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.38D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.22D-10 3.86D-06. 5 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.38D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.26D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 51.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85169 -19.13709 -10.22963 -10.21119 -7.93798 Alpha occ. eigenvalues -- -5.90187 -5.89842 -5.89176 -1.03652 -0.80576 Alpha occ. eigenvalues -- -0.70385 -0.62663 -0.52758 -0.48039 -0.45125 Alpha occ. eigenvalues -- -0.42122 -0.38666 -0.36371 -0.33713 -0.29629 Alpha occ. eigenvalues -- -0.24920 Alpha virt. eigenvalues -- -0.01469 -0.00002 0.01812 0.02547 0.03648 Alpha virt. eigenvalues -- 0.05045 0.06789 0.07006 0.07496 0.07926 Alpha virt. eigenvalues -- 0.09618 0.10617 0.12334 0.13000 0.15465 Alpha virt. eigenvalues -- 0.15878 0.18560 0.18697 0.20725 0.22236 Alpha virt. eigenvalues -- 0.23149 0.25808 0.26031 0.28225 0.28650 Alpha virt. eigenvalues -- 0.31126 0.33497 0.33726 0.35090 0.38593 Alpha virt. eigenvalues -- 0.39339 0.41340 0.42966 0.45557 0.47009 Alpha virt. eigenvalues -- 0.50550 0.52654 0.56823 0.57988 0.60210 Alpha virt. eigenvalues -- 0.62330 0.65304 0.67329 0.68956 0.72167 Alpha virt. eigenvalues -- 0.77082 0.80835 0.82456 0.84775 0.90407 Alpha virt. eigenvalues -- 0.90943 0.96100 0.99058 1.05814 1.08187 Alpha virt. eigenvalues -- 1.09518 1.18126 1.20563 1.26302 1.26577 Alpha virt. eigenvalues -- 1.33062 1.37599 1.44021 1.47003 1.49361 Alpha virt. eigenvalues -- 1.53903 1.59403 1.66106 1.69844 1.71359 Alpha virt. eigenvalues -- 1.73301 1.78069 1.80754 1.89365 1.92703 Alpha virt. eigenvalues -- 1.99924 2.02811 2.04508 2.10802 2.14404 Alpha virt. eigenvalues -- 2.15253 2.19423 2.23471 2.24570 2.27394 Alpha virt. eigenvalues -- 2.29203 2.31888 2.36257 2.37855 2.40154 Alpha virt. eigenvalues -- 2.47440 2.52449 2.60203 2.67389 2.72511 Alpha virt. eigenvalues -- 2.75290 2.77750 2.78579 2.92768 3.12598 Alpha virt. eigenvalues -- 3.21871 3.24982 3.30548 3.32996 3.41957 Alpha virt. eigenvalues -- 3.44437 3.46790 3.48755 3.52714 3.56954 Alpha virt. eigenvalues -- 3.71771 3.90354 4.18244 4.22164 4.40350 Alpha virt. eigenvalues -- 5.04678 5.36624 5.74611 6.87216 6.95515 Alpha virt. eigenvalues -- 7.00797 7.14314 7.30712 7.90669 17.32602 Alpha virt. eigenvalues -- 17.37441 17.55990 23.85611 23.92529 49.92744 Alpha virt. eigenvalues -- 189.06392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101504 0.056743 0.045770 0.000645 -0.010188 -0.023368 2 C 0.056743 5.307367 0.074121 -0.016187 0.377227 0.399617 3 S 0.045770 0.074121 15.849494 0.279916 -0.047688 -0.041525 4 H 0.000645 -0.016187 0.279916 0.650885 -0.006671 0.005468 5 H -0.010188 0.377227 -0.047688 -0.006671 0.575553 -0.034297 6 H -0.023368 0.399617 -0.041525 0.005468 -0.034297 0.575656 7 O 0.180253 -0.045712 0.016988 0.000020 0.002744 -0.002380 8 H -0.002675 -0.006136 0.000658 -0.000014 -0.001518 0.004023 9 H 0.373073 -0.008651 0.002476 -0.001251 0.006783 -0.009875 10 H 0.442724 -0.047474 -0.010648 0.003064 -0.009224 0.007368 7 8 9 10 1 C 0.180253 -0.002675 0.373073 0.442724 2 C -0.045712 -0.006136 -0.008651 -0.047474 3 S 0.016988 0.000658 0.002476 -0.010648 4 H 0.000020 -0.000014 -0.001251 0.003064 5 H 0.002744 -0.001518 0.006783 -0.009224 6 H -0.002380 0.004023 -0.009875 0.007368 7 O 8.108914 0.252218 -0.036866 -0.057592 8 H 0.252218 0.498407 -0.012188 0.011112 9 H -0.036866 -0.012188 0.605863 -0.042240 10 H -0.057592 0.011112 -0.042240 0.589076 Mulliken charges: 1 1 C -0.164479 2 C -0.090915 3 S -0.169561 4 H 0.084124 5 H 0.147280 6 H 0.119313 7 O -0.418587 8 H 0.256112 9 H 0.122878 10 H 0.113835 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072234 2 C 0.175677 3 S -0.085436 7 O -0.162475 APT charges: 1 1 C 0.497029 2 C 0.127671 3 S -0.124350 4 H 0.018759 5 H -0.029012 6 H -0.016790 7 O -0.654677 8 H 0.247690 9 H -0.046501 10 H -0.019819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430709 2 C 0.081869 3 S -0.105591 7 O -0.406987 Electronic spatial extent (au): = 525.2860 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3228 Y= 0.4260 Z= -0.5410 Tot= 0.7605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4038 YY= -32.0902 ZZ= -31.5414 XY= 3.2350 XZ= -4.9883 YZ= -2.8076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0587 YY= 2.2550 ZZ= 2.8037 XY= 3.2350 XZ= -4.9883 YZ= -2.8076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2817 YYY= 1.0078 ZZZ= 0.6063 XYY= 5.0690 XXY= 2.2399 XXZ= -8.2201 XZZ= 4.6370 YZZ= 0.6037 YYZ= 0.3757 XYZ= 0.3408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.2349 YYYY= -87.7486 ZZZZ= -57.8606 XXXY= 34.9525 XXXZ= -29.9972 YYYX= 3.2357 YYYZ= -5.0137 ZZZX= -5.3888 ZZZY= -3.2561 XXYY= -103.2300 XXZZ= -97.4115 YYZZ= -22.0230 XXYZ= -12.8858 YYXZ= -3.1718 ZZXY= 1.7426 N-N= 1.621277571370D+02 E-N=-1.634155644683D+03 KE= 5.521099310022D+02 Exact polarizability: 63.456 2.726 47.362 -0.730 0.330 44.194 Approx polarizability: 81.761 6.265 69.109 -0.112 -2.507 67.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422861 0.003434782 -0.005487498 2 6 0.000187383 0.000978627 0.002602727 3 16 -0.000014483 -0.000024948 0.000014801 4 1 -0.000007350 0.000009909 -0.000009611 5 1 -0.000243271 -0.001150223 -0.002508234 6 1 0.000042701 0.000178398 -0.000129411 7 8 0.000053814 -0.000083277 0.000142275 8 1 -0.000027521 0.000060270 -0.000086705 9 1 0.000142462 0.000748999 0.001495501 10 1 -0.000556595 -0.004152537 0.003966155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487498 RMS 0.001767530 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1000214500 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000000 -0.000041 0.000306 Rot= 1.000000 -0.000060 0.000008 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313311533 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31521217D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.48D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.92D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.34D-04 2.35D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.05D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.08D-10 3.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.23D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85169 -19.13723 -10.23038 -10.21112 -7.93798 Alpha occ. eigenvalues -- -5.90186 -5.89841 -5.89175 -1.03662 -0.80573 Alpha occ. eigenvalues -- -0.70347 -0.62631 -0.52798 -0.48011 -0.45074 Alpha occ. eigenvalues -- -0.42118 -0.38690 -0.36307 -0.33711 -0.29644 Alpha occ. eigenvalues -- -0.24918 Alpha virt. eigenvalues -- -0.01474 -0.00005 0.01810 0.02538 0.03650 Alpha virt. eigenvalues -- 0.05039 0.06781 0.07002 0.07494 0.07929 Alpha virt. eigenvalues -- 0.09600 0.10608 0.12336 0.12998 0.15489 Alpha virt. eigenvalues -- 0.15856 0.18525 0.18637 0.20720 0.22253 Alpha virt. eigenvalues -- 0.23133 0.25776 0.26030 0.28225 0.28631 Alpha virt. eigenvalues -- 0.31137 0.33500 0.33727 0.35075 0.38641 Alpha virt. eigenvalues -- 0.39341 0.41339 0.42950 0.45551 0.47035 Alpha virt. eigenvalues -- 0.50512 0.52601 0.56819 0.57986 0.60186 Alpha virt. eigenvalues -- 0.62309 0.65283 0.67066 0.68961 0.72175 Alpha virt. eigenvalues -- 0.77086 0.80835 0.82459 0.84781 0.90462 Alpha virt. eigenvalues -- 0.90899 0.96108 0.99056 1.05812 1.08190 Alpha virt. eigenvalues -- 1.09510 1.18152 1.20529 1.26301 1.26597 Alpha virt. eigenvalues -- 1.33016 1.37587 1.44072 1.47001 1.49306 Alpha virt. eigenvalues -- 1.53879 1.59437 1.66132 1.69743 1.71330 Alpha virt. eigenvalues -- 1.73177 1.78052 1.80733 1.89302 1.92403 Alpha virt. eigenvalues -- 2.00016 2.02760 2.04471 2.10744 2.14223 Alpha virt. eigenvalues -- 2.15241 2.19346 2.23456 2.24601 2.27293 Alpha virt. eigenvalues -- 2.29136 2.31665 2.36243 2.37536 2.40077 Alpha virt. eigenvalues -- 2.47246 2.52408 2.60182 2.67414 2.72381 Alpha virt. eigenvalues -- 2.75316 2.77761 2.78538 2.92810 3.12576 Alpha virt. eigenvalues -- 3.22019 3.24718 3.30637 3.33006 3.41910 Alpha virt. eigenvalues -- 3.44455 3.46890 3.48724 3.52705 3.56988 Alpha virt. eigenvalues -- 3.71712 3.90263 4.18215 4.21373 4.40102 Alpha virt. eigenvalues -- 5.04689 5.36586 5.74473 6.87188 6.95518 Alpha virt. eigenvalues -- 7.00825 7.14242 7.30694 7.90664 17.32601 Alpha virt. eigenvalues -- 17.37443 17.55985 23.85691 23.91875 49.92725 Alpha virt. eigenvalues -- 189.06384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106822 0.055916 0.044988 0.000759 -0.010802 -0.022700 2 C 0.055916 5.307141 0.074662 -0.016358 0.377685 0.399256 3 S 0.044988 0.074662 15.849572 0.280068 -0.047775 -0.041543 4 H 0.000759 -0.016358 0.280068 0.650576 -0.006659 0.005488 5 H -0.010802 0.377685 -0.047775 -0.006659 0.575760 -0.034364 6 H -0.022700 0.399256 -0.041543 0.005488 -0.034364 0.575554 7 O 0.179428 -0.045531 0.016998 0.000020 0.002736 -0.002371 8 H -0.002363 -0.006246 0.000644 -0.000014 -0.001529 0.004038 9 H 0.372307 -0.008188 0.002584 -0.001254 0.006787 -0.009892 10 H 0.443393 -0.048703 -0.010784 0.003101 -0.009210 0.007363 7 8 9 10 1 C 0.179428 -0.002363 0.372307 0.443393 2 C -0.045531 -0.006246 -0.008188 -0.048703 3 S 0.016998 0.000644 0.002584 -0.010784 4 H 0.000020 -0.000014 -0.001254 0.003101 5 H 0.002736 -0.001529 0.006787 -0.009210 6 H -0.002371 0.004038 -0.009892 0.007363 7 O 8.109189 0.251915 -0.036620 -0.057947 8 H 0.251915 0.498718 -0.012234 0.011024 9 H -0.036620 -0.012234 0.605242 -0.042135 10 H -0.057947 0.011024 -0.042135 0.589544 Mulliken charges: 1 1 C -0.167748 2 C -0.089634 3 S -0.169413 4 H 0.084272 5 H 0.147370 6 H 0.119171 7 O -0.417819 8 H 0.256046 9 H 0.123402 10 H 0.114353 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070007 2 C 0.176907 3 S -0.085141 7 O -0.161773 APT charges: 1 1 C 0.498907 2 C 0.126872 3 S -0.124453 4 H 0.019077 5 H -0.029189 6 H -0.016444 7 O -0.654513 8 H 0.247390 9 H -0.045951 10 H -0.021696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431260 2 C 0.081239 3 S -0.105376 7 O -0.407123 Electronic spatial extent (au): = 525.3473 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3239 Y= 0.4310 Z= -0.5506 Tot= 0.7706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4021 YY= -32.0998 ZZ= -31.5419 XY= 3.2397 XZ= -4.9994 YZ= -2.8031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0542 YY= 2.2481 ZZ= 2.8060 XY= 3.2397 XZ= -4.9994 YZ= -2.8031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2803 YYY= 1.0522 ZZZ= 0.5444 XYY= 5.0586 XXY= 2.2538 XXZ= -8.2362 XZZ= 4.6350 YZZ= 0.6113 YYZ= 0.3579 XYZ= 0.3454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.2140 YYYY= -87.8723 ZZZZ= -57.8930 XXXY= 34.9813 XXXZ= -30.0423 YYYX= 3.2704 YYYZ= -4.9691 ZZZX= -5.4391 ZZZY= -3.2078 XXYY= -103.2591 XXZZ= -97.4148 YYZZ= -22.0358 XXYZ= -12.8663 YYXZ= -3.1892 ZZXY= 1.7475 N-N= 1.621000214500D+02 E-N=-1.634093559450D+03 KE= 5.521007707777D+02 Exact polarizability: 63.477 2.724 47.433 -0.712 0.270 44.230 Approx polarizability: 81.796 6.282 69.223 -0.125 -2.604 67.257 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082067 -0.001125369 0.002797021 2 6 0.000123660 -0.000183828 0.006749997 3 16 -0.000025310 -0.000059414 0.000015259 4 1 0.000027760 0.000052518 -0.000059582 5 1 -0.000411304 -0.002136300 -0.004548129 6 1 0.000258864 0.002344257 -0.002173848 7 8 -0.000033093 0.000032195 -0.000101987 8 1 0.000030244 -0.000022637 0.000037360 9 1 -0.000086112 -0.000547379 -0.001150850 10 1 0.000197358 0.001645956 -0.001565243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006749997 RMS 0.001800658 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1376266034 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000000 0.000041 -0.000306 Rot= 1.000000 0.000060 -0.000008 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313310482 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31226751D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.49D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.89D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.32D-04 2.37D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.08D-06 1.44D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.50D-10 3.96D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.55D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.40D-16 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85166 -19.13716 -10.23004 -10.21058 -7.93795 Alpha occ. eigenvalues -- -5.90184 -5.89839 -5.89173 -1.03657 -0.80590 Alpha occ. eigenvalues -- -0.70364 -0.62674 -0.52808 -0.48023 -0.45096 Alpha occ. eigenvalues -- -0.42234 -0.38617 -0.36342 -0.33730 -0.29637 Alpha occ. eigenvalues -- -0.24927 Alpha virt. eigenvalues -- -0.01464 0.00004 0.01817 0.02533 0.03656 Alpha virt. eigenvalues -- 0.05041 0.06786 0.07019 0.07491 0.07923 Alpha virt. eigenvalues -- 0.09614 0.10618 0.12335 0.13005 0.15465 Alpha virt. eigenvalues -- 0.15911 0.18553 0.18724 0.20727 0.22264 Alpha virt. eigenvalues -- 0.23135 0.25791 0.26073 0.28220 0.28657 Alpha virt. eigenvalues -- 0.31116 0.33502 0.33728 0.35041 0.38604 Alpha virt. eigenvalues -- 0.39345 0.41346 0.42980 0.45559 0.46992 Alpha virt. eigenvalues -- 0.50544 0.52627 0.56926 0.57991 0.60204 Alpha virt. eigenvalues -- 0.62342 0.65265 0.67226 0.69163 0.72164 Alpha virt. eigenvalues -- 0.77059 0.80813 0.82451 0.84790 0.90393 Alpha virt. eigenvalues -- 0.90999 0.96107 0.99075 1.05801 1.08178 Alpha virt. eigenvalues -- 1.09551 1.18114 1.20536 1.26276 1.26561 Alpha virt. eigenvalues -- 1.33061 1.37588 1.44042 1.47020 1.49358 Alpha virt. eigenvalues -- 1.53914 1.59507 1.66112 1.69864 1.71290 Alpha virt. eigenvalues -- 1.73288 1.78047 1.80892 1.89306 1.92711 Alpha virt. eigenvalues -- 1.99887 2.02902 2.04599 2.10889 2.14373 Alpha virt. eigenvalues -- 2.15373 2.19400 2.23444 2.24614 2.27996 Alpha virt. eigenvalues -- 2.29324 2.31872 2.36060 2.37816 2.40104 Alpha virt. eigenvalues -- 2.47406 2.52428 2.60171 2.67407 2.72565 Alpha virt. eigenvalues -- 2.75251 2.77769 2.78531 2.92776 3.12562 Alpha virt. eigenvalues -- 3.21615 3.25166 3.30523 3.33026 3.41998 Alpha virt. eigenvalues -- 3.44369 3.46945 3.48660 3.52695 3.56939 Alpha virt. eigenvalues -- 3.71869 3.90307 4.18964 4.21787 4.40368 Alpha virt. eigenvalues -- 5.04678 5.36601 5.74564 6.87200 6.95510 Alpha virt. eigenvalues -- 7.00796 7.14300 7.30704 7.90670 17.32607 Alpha virt. eigenvalues -- 17.37445 17.55989 23.86203 23.92212 49.92735 Alpha virt. eigenvalues -- 189.06395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103561 0.057309 0.045267 0.000505 -0.009477 -0.023814 2 C 0.057309 5.303137 0.075111 -0.015799 0.377289 0.400047 3 S 0.045267 0.075111 15.849034 0.279712 -0.047202 -0.041655 4 H 0.000505 -0.015799 0.279712 0.651007 -0.006709 0.005446 5 H -0.009477 0.377289 -0.047202 -0.006709 0.574884 -0.034480 6 H -0.023814 0.400047 -0.041655 0.005446 -0.034480 0.576298 7 O 0.179722 -0.045563 0.016980 0.000017 0.002865 -0.002481 8 H -0.002487 -0.006207 0.000643 -0.000014 -0.001557 0.004070 9 H 0.373113 -0.008799 0.002494 -0.001254 0.006822 -0.009887 10 H 0.442680 -0.047748 -0.010699 0.003088 -0.009240 0.007347 7 8 9 10 1 C 0.179722 -0.002487 0.373113 0.442680 2 C -0.045563 -0.006207 -0.008799 -0.047748 3 S 0.016980 0.000643 0.002494 -0.010699 4 H 0.000017 -0.000014 -0.001254 0.003088 5 H 0.002865 -0.001557 0.006822 -0.009240 6 H -0.002481 0.004070 -0.009887 0.007347 7 O 8.109164 0.252177 -0.036800 -0.057739 8 H 0.252177 0.498384 -0.012214 0.011078 9 H -0.036800 -0.012214 0.605577 -0.042168 10 H -0.057739 0.011078 -0.042168 0.589376 Mulliken charges: 1 1 C -0.166378 2 C -0.088778 3 S -0.169686 4 H 0.084000 5 H 0.146804 6 H 0.119110 7 O -0.418340 8 H 0.256127 9 H 0.123117 10 H 0.114025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070763 2 C 0.177135 3 S -0.085685 7 O -0.162213 APT charges: 1 1 C 0.498984 2 C 0.125406 3 S -0.123599 4 H 0.018493 5 H -0.027106 6 H -0.017498 7 O -0.655212 8 H 0.247677 9 H -0.046210 10 H -0.020935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.431838 2 C 0.080803 3 S -0.105106 7 O -0.407535 Electronic spatial extent (au): = 525.2598 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3251 Y= 0.4295 Z= -0.5385 Tot= 0.7617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4019 YY= -32.0912 ZZ= -31.5398 XY= 3.2399 XZ= -4.9863 YZ= -2.8004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0576 YY= 2.2531 ZZ= 2.8045 XY= 3.2399 XZ= -4.9863 YZ= -2.8004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2922 YYY= 1.0475 ZZZ= 0.6292 XYY= 5.0667 XXY= 2.2494 XXZ= -8.2190 XZZ= 4.6398 YZZ= 0.6059 YYZ= 0.3881 XYZ= 0.3435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.2418 YYYY= -87.7992 ZZZZ= -57.7665 XXXY= 34.9843 XXXZ= -29.9748 YYYX= 3.2661 YYYZ= -4.8925 ZZZX= -5.3806 ZZZY= -3.1560 XXYY= -103.2491 XXZZ= -97.3917 YYZZ= -22.0137 XXYZ= -12.8344 YYXZ= -3.1670 ZZXY= 1.7483 N-N= 1.621376266034D+02 E-N=-1.634177023239D+03 KE= 5.521130813178D+02 Exact polarizability: 63.433 2.705 47.394 -0.776 0.163 44.114 Approx polarizability: 81.719 6.246 69.163 -0.173 -2.760 67.064 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089840 0.001171946 -0.002814505 2 6 -0.000160495 -0.000002897 -0.006910576 3 16 0.000027952 0.000059968 -0.000013973 4 1 -0.000026651 -0.000053779 0.000060285 5 1 0.000436190 0.002246677 0.004766962 6 1 -0.000251202 -0.002272516 0.002112766 7 8 0.000032171 -0.000032089 0.000101423 8 1 -0.000030799 0.000023946 -0.000038087 9 1 0.000084474 0.000539986 0.001137859 10 1 -0.000201481 -0.001681241 0.001597845 ------------------------------------------------------------------- Cartesian Forces: Max 0.006910576 RMS 0.001841907 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.1722086499 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= -0.000051 -0.000132 0.000167 Rot= 1.000000 -0.000010 0.000038 0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313275083 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31357682D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.57D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D+00 5.51D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.90D-02 5.16D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-06 1.39D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.23D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-13 1.08D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.14D-16 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85173 -19.13636 -10.23034 -10.21093 -7.93802 Alpha occ. eigenvalues -- -5.90191 -5.89846 -5.89180 -1.03851 -0.80604 Alpha occ. eigenvalues -- -0.70413 -0.62691 -0.52882 -0.48056 -0.45095 Alpha occ. eigenvalues -- -0.42187 -0.38664 -0.36344 -0.33737 -0.29671 Alpha occ. eigenvalues -- -0.24929 Alpha virt. eigenvalues -- -0.01436 0.00022 0.01835 0.02535 0.03660 Alpha virt. eigenvalues -- 0.05051 0.06784 0.07010 0.07490 0.07925 Alpha virt. eigenvalues -- 0.09609 0.10622 0.12351 0.13007 0.15558 Alpha virt. eigenvalues -- 0.15884 0.18624 0.18705 0.20720 0.22265 Alpha virt. eigenvalues -- 0.23122 0.25782 0.26050 0.28216 0.28648 Alpha virt. eigenvalues -- 0.31127 0.33497 0.33740 0.35054 0.38622 Alpha virt. eigenvalues -- 0.39334 0.41346 0.42961 0.45581 0.47005 Alpha virt. eigenvalues -- 0.50599 0.52897 0.56865 0.57991 0.60337 Alpha virt. eigenvalues -- 0.62367 0.65294 0.67155 0.69046 0.72164 Alpha virt. eigenvalues -- 0.77075 0.80821 0.82450 0.84785 0.90415 Alpha virt. eigenvalues -- 0.90969 0.96053 0.99071 1.05803 1.08170 Alpha virt. eigenvalues -- 1.09469 1.18104 1.20518 1.26290 1.26580 Alpha virt. eigenvalues -- 1.33169 1.37712 1.43999 1.47004 1.49289 Alpha virt. eigenvalues -- 1.53861 1.59472 1.66108 1.69816 1.71425 Alpha virt. eigenvalues -- 1.73369 1.78079 1.80839 1.89326 1.92811 Alpha virt. eigenvalues -- 2.00154 2.02880 2.04757 2.11227 2.14347 Alpha virt. eigenvalues -- 2.15305 2.19373 2.23463 2.24596 2.27647 Alpha virt. eigenvalues -- 2.29281 2.31770 2.36180 2.37662 2.40067 Alpha virt. eigenvalues -- 2.47305 2.52485 2.60512 2.67391 2.72530 Alpha virt. eigenvalues -- 2.75364 2.77769 2.78574 2.94166 3.12737 Alpha virt. eigenvalues -- 3.21825 3.24952 3.30592 3.33086 3.41992 Alpha virt. eigenvalues -- 3.44434 3.46984 3.48711 3.52800 3.56973 Alpha virt. eigenvalues -- 3.71779 3.90273 4.18573 4.21580 4.40206 Alpha virt. eigenvalues -- 5.04706 5.37045 5.76615 6.87170 6.95419 Alpha virt. eigenvalues -- 7.00791 7.14264 7.30390 7.90661 17.32598 Alpha virt. eigenvalues -- 17.37439 17.55981 23.85934 23.92007 49.93319 Alpha virt. eigenvalues -- 189.06382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104853 0.056944 0.045000 0.000622 -0.010198 -0.023324 2 C 0.056944 5.304433 0.075333 -0.016033 0.377534 0.399789 3 S 0.045000 0.075333 15.848998 0.279854 -0.047473 -0.041657 4 H 0.000622 -0.016033 0.279854 0.650774 -0.006684 0.005466 5 H -0.010198 0.377534 -0.047473 -0.006684 0.575254 -0.034413 6 H -0.023324 0.399789 -0.041657 0.005466 -0.034413 0.575787 7 O 0.179551 -0.045479 0.016962 0.000021 0.002803 -0.002402 8 H -0.002401 -0.005888 0.000601 -0.000015 -0.001534 0.003980 9 H 0.372752 -0.008501 0.002554 -0.001253 0.006802 -0.009877 10 H 0.443076 -0.048132 -0.010846 0.003097 -0.009221 0.007349 7 8 9 10 1 C 0.179551 -0.002401 0.372752 0.443076 2 C -0.045479 -0.005888 -0.008501 -0.048132 3 S 0.016962 0.000601 0.002554 -0.010846 4 H 0.000021 -0.000015 -0.001253 0.003097 5 H 0.002803 -0.001534 0.006802 -0.009221 6 H -0.002402 0.003980 -0.009877 0.007349 7 O 8.105819 0.254235 -0.036776 -0.057805 8 H 0.254235 0.496975 -0.012044 0.011021 9 H -0.036776 -0.012044 0.605165 -0.042110 10 H -0.057805 0.011021 -0.042110 0.589381 Mulliken charges: 1 1 C -0.166874 2 C -0.090000 3 S -0.169326 4 H 0.084151 5 H 0.147130 6 H 0.119302 7 O -0.416930 8 H 0.255071 9 H 0.123287 10 H 0.114188 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070601 2 C 0.176432 3 S -0.085174 7 O -0.161859 APT charges: 1 1 C 0.499919 2 C 0.125953 3 S -0.123849 4 H 0.018780 5 H -0.028083 6 H -0.016899 7 O -0.658404 8 H 0.249712 9 H -0.046098 10 H -0.021030 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.432790 2 C 0.080970 3 S -0.105069 7 O -0.408692 Electronic spatial extent (au): = 525.2279 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3185 Y= 0.4258 Z= -0.5394 Tot= 0.7574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4089 YY= -32.0930 ZZ= -31.5447 XY= 3.2248 XZ= -4.9761 YZ= -2.7889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0600 YY= 2.2558 ZZ= 2.8042 XY= 3.2248 XZ= -4.9761 YZ= -2.7889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2774 YYY= 1.0597 ZZZ= 0.5826 XYY= 5.0598 XXY= 2.2101 XXZ= -8.1835 XZZ= 4.6192 YZZ= 0.6006 YYZ= 0.3778 XYZ= 0.3789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.0655 YYYY= -87.7820 ZZZZ= -57.7793 XXXY= 34.8851 XXXZ= -29.9142 YYYX= 3.2897 YYYZ= -4.9398 ZZZX= -5.4217 ZZZY= -3.1872 XXYY= -103.2528 XXZZ= -97.4393 YYZZ= -22.0143 XXYZ= -12.7619 YYXZ= -3.1628 ZZXY= 1.7262 N-N= 1.621722086499D+02 E-N=-1.634246751782D+03 KE= 5.521242701803D+02 Exact polarizability: 63.382 2.667 47.349 -0.701 0.268 44.101 Approx polarizability: 81.686 6.215 69.081 -0.110 -2.583 67.021 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117171 -0.000139314 0.000277942 2 6 0.000008684 0.000041513 -0.000012729 3 16 0.000017615 -0.000000423 -0.000003230 4 1 0.000001789 -0.000001663 0.000002281 5 1 -0.000001074 -0.000002158 -0.000000682 6 1 -0.000013670 -0.000004976 0.000015426 7 8 -0.002659045 -0.006362605 0.007936828 8 1 0.002491938 0.006365154 -0.008060106 9 1 0.000031270 0.000006378 -0.000039332 10 1 0.000005324 0.000098093 -0.000116399 ------------------------------------------------------------------- Cartesian Forces: Max 0.008060106 RMS 0.002722595 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.0658896506 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.20D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44378/Gau-2095673.chk" B after Tr= 0.000051 0.000132 -0.000167 Rot= 1.000000 0.000010 -0.000038 -0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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. SCF Done: E(RB3LYP) = -553.313279846 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.31413740D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 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=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.58D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.79D+00 5.46D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.91D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.33D-04 2.36D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.07D-06 1.42D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.37D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.50D-13 1.09D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.33D-16 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85162 -19.13801 -10.23009 -10.21078 -7.93791 Alpha occ. eigenvalues -- -5.90179 -5.89835 -5.89169 -1.03474 -0.80558 Alpha occ. eigenvalues -- -0.70299 -0.62611 -0.52724 -0.47976 -0.45074 Alpha occ. eigenvalues -- -0.42166 -0.38644 -0.36304 -0.33704 -0.29611 Alpha occ. eigenvalues -- -0.24916 Alpha virt. eigenvalues -- -0.01505 -0.00023 0.01792 0.02537 0.03646 Alpha virt. eigenvalues -- 0.05028 0.06782 0.07011 0.07496 0.07927 Alpha virt. eigenvalues -- 0.09606 0.10603 0.12320 0.12997 0.15389 Alpha virt. eigenvalues -- 0.15886 0.18444 0.18675 0.20728 0.22252 Alpha virt. eigenvalues -- 0.23145 0.25785 0.26053 0.28230 0.28639 Alpha virt. eigenvalues -- 0.31127 0.33504 0.33713 0.35061 0.38622 Alpha virt. eigenvalues -- 0.39352 0.41337 0.42968 0.45524 0.47023 Alpha virt. eigenvalues -- 0.50433 0.52351 0.56888 0.57989 0.60068 Alpha virt. eigenvalues -- 0.62298 0.65265 0.67129 0.69058 0.72173 Alpha virt. eigenvalues -- 0.77071 0.80826 0.82460 0.84786 0.90440 Alpha virt. eigenvalues -- 0.90928 0.96163 0.99060 1.05810 1.08194 Alpha virt. eigenvalues -- 1.09598 1.18163 1.20547 1.26286 1.26578 Alpha virt. eigenvalues -- 1.32910 1.37468 1.44117 1.47017 1.49375 Alpha virt. eigenvalues -- 1.53933 1.59473 1.66134 1.69794 1.71174 Alpha virt. eigenvalues -- 1.73096 1.78022 1.80789 1.89277 1.92299 Alpha virt. eigenvalues -- 1.99737 2.02765 2.04342 2.10416 2.14303 Alpha virt. eigenvalues -- 2.15300 2.19403 2.23447 2.24604 2.27665 Alpha virt. eigenvalues -- 2.29147 2.31740 2.36128 2.37641 2.40105 Alpha virt. eigenvalues -- 2.47341 2.52341 2.59854 2.67435 2.72414 Alpha virt. eigenvalues -- 2.75193 2.77772 2.78504 2.91500 3.12440 Alpha virt. eigenvalues -- 3.21817 3.24921 3.30563 3.32944 3.41921 Alpha virt. eigenvalues -- 3.44394 3.46847 3.48674 3.52605 3.56956 Alpha virt. eigenvalues -- 3.71815 3.90301 4.18583 4.21590 4.40214 Alpha virt. eigenvalues -- 5.04664 5.36096 5.72518 6.87204 6.95599 Alpha virt. eigenvalues -- 7.00828 7.14261 7.31003 7.90673 17.32609 Alpha virt. eigenvalues -- 17.37450 17.55993 23.85937 23.92072 49.92188 Alpha virt. eigenvalues -- 189.06396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105457 0.056351 0.045268 0.000638 -0.010095 -0.023198 2 C 0.056351 5.305840 0.074420 -0.016121 0.377464 0.399518 3 S 0.045268 0.074420 15.849622 0.279925 -0.047515 -0.041543 4 H 0.000638 -0.016121 0.279925 0.650813 -0.006683 0.005468 5 H -0.010095 0.377464 -0.047515 -0.006683 0.575349 -0.034432 6 H -0.023198 0.399518 -0.041543 0.005468 -0.034432 0.576048 7 O 0.179615 -0.045637 0.017017 0.000016 0.002801 -0.002449 8 H -0.002483 -0.006532 0.000685 -0.000012 -0.001552 0.004129 9 H 0.372689 -0.008508 0.002525 -0.001255 0.006808 -0.009901 10 H 0.442982 -0.048304 -0.010640 0.003093 -0.009229 0.007361 7 8 9 10 1 C 0.179615 -0.002483 0.372689 0.442982 2 C -0.045637 -0.006532 -0.008508 -0.048304 3 S 0.017017 0.000685 0.002525 -0.010640 4 H 0.000016 -0.000012 -0.001255 0.003093 5 H 0.002801 -0.001552 0.006808 -0.009229 6 H -0.002449 0.004129 -0.009901 0.007361 7 O 8.112492 0.249873 -0.036643 -0.057876 8 H 0.249873 0.500161 -0.012402 0.011080 9 H -0.036643 -0.012402 0.605647 -0.042193 10 H -0.057876 0.011080 -0.042193 0.589527 Mulliken charges: 1 1 C -0.167224 2 C -0.088491 3 S -0.169763 4 H 0.084119 5 H 0.147084 6 H 0.118998 7 O -0.419208 8 H 0.257052 9 H 0.123233 10 H 0.114199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070208 2 C 0.177592 3 S -0.085644 7 O -0.162156 APT charges: 1 1 C 0.497953 2 C 0.126278 3 S -0.124197 4 H 0.018785 5 H -0.028175 6 H -0.017029 7 O -0.651273 8 H 0.245308 9 H -0.046055 10 H -0.021595 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.430303 2 C 0.081074 3 S -0.105412 7 O -0.405965 Electronic spatial extent (au): = 525.3793 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3303 Y= 0.4347 Z= -0.5495 Tot= 0.7746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3960 YY= -32.0976 ZZ= -31.5367 XY= 3.2545 XZ= -5.0093 YZ= -2.8144 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0525 YY= 2.2459 ZZ= 2.8067 XY= 3.2545 XZ= -5.0093 YZ= -2.8144 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2938 YYY= 1.0404 ZZZ= 0.5912 XYY= 5.0659 XXY= 2.2923 XXZ= -8.2708 XZZ= 4.6562 YZZ= 0.6168 YYZ= 0.3683 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -576.3964 YYYY= -87.8874 ZZZZ= -57.8790 XXXY= 35.0775 XXXZ= -30.1002 YYYX= 3.2464 YYYZ= -4.9211 ZZZX= -5.3978 ZZZY= -3.1762 XXYY= -103.2549 XXZZ= -97.3662 YYZZ= -22.0345 XXYZ= -12.9390 YYXZ= -3.1935 ZZXY= 1.7699 N-N= 1.620658896506D+02 E-N=-1.634024790119D+03 KE= 5.520898603026D+02 Exact polarizability: 63.529 2.763 47.478 -0.790 0.162 44.243 Approx polarizability: 81.829 6.314 69.305 -0.190 -2.786 67.299 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113821 0.000143081 -0.000278892 2 6 -0.000008991 -0.000041496 0.000012927 3 16 -0.000017365 -0.000001092 0.000003762 4 1 -0.000001081 0.000000577 -0.000001476 5 1 0.000000592 0.000002299 0.000000335 6 1 0.000012922 0.000004267 -0.000015767 7 8 0.002488750 0.005918560 -0.007376285 8 1 -0.002327676 -0.005921795 0.007497983 9 1 -0.000030045 -0.000006483 0.000039962 10 1 -0.000003284 -0.000097918 0.000117450 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497983 RMS 0.002532970 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 3 Difference= 3.9342557350D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 14 Difference= 1.1257747066D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 126.1455 206.9405 242.2844 Red. masses -- 2.8605 1.1481 2.9966 Frc consts -- 0.0268 0.0290 0.1036 IR Inten -- 7.1545 27.0616 4.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.21 0.04 -0.03 -0.03 -0.12 0.16 0.01 2 6 0.00 0.05 -0.21 0.01 -0.07 0.03 -0.04 0.22 0.10 3 16 -0.00 -0.03 0.08 -0.02 0.00 -0.02 0.09 -0.10 -0.04 4 1 0.16 0.14 0.21 -0.41 0.68 0.50 -0.07 0.44 0.38 5 1 0.11 0.12 -0.26 -0.01 -0.12 0.06 -0.14 0.14 0.14 6 1 -0.11 -0.01 -0.28 0.03 -0.02 0.09 -0.08 0.28 0.15 7 8 -0.02 -0.06 0.19 0.01 0.03 -0.01 -0.01 -0.14 -0.04 8 1 0.18 0.10 0.37 -0.08 0.20 0.10 0.17 -0.33 -0.13 9 1 0.19 0.24 -0.32 0.06 0.02 -0.05 -0.26 0.23 -0.01 10 1 -0.20 -0.10 -0.39 0.08 -0.08 -0.07 -0.24 0.12 -0.04 4 5 6 A A A Frequencies -- 284.5074 384.5899 712.8840 Red. masses -- 1.1642 8.0737 1.9066 Frc consts -- 0.0555 0.7036 0.5709 IR Inten -- 115.8269 6.2906 6.6644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.22 0.19 0.06 0.00 -0.05 -0.02 2 6 0.00 0.04 -0.01 -0.07 0.09 0.00 0.20 0.11 -0.04 3 16 0.03 -0.01 -0.00 -0.28 -0.03 -0.01 -0.08 -0.04 -0.01 4 1 0.09 -0.05 -0.03 -0.21 -0.14 -0.09 0.45 0.13 0.11 5 1 -0.01 0.10 -0.04 -0.26 0.14 -0.00 0.12 -0.36 0.19 6 1 -0.00 -0.02 -0.07 -0.23 0.09 -0.01 0.39 0.41 0.30 7 8 -0.00 -0.07 -0.04 0.44 -0.18 -0.04 -0.04 0.02 0.01 8 1 -0.42 0.74 0.46 0.40 0.13 0.18 -0.07 0.02 0.01 9 1 -0.09 -0.05 0.07 0.16 0.15 0.09 0.04 -0.24 0.07 10 1 -0.02 0.06 0.09 0.19 0.22 0.09 -0.08 0.12 0.15 7 8 9 A A A Frequencies -- 756.7793 867.9302 1020.8282 Red. masses -- 1.6101 1.1530 4.8546 Frc consts -- 0.5433 0.5117 2.9806 IR Inten -- 4.7677 8.3525 53.3953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.03 0.00 -0.04 0.06 0.14 0.37 0.10 2 6 0.16 0.08 0.10 -0.07 -0.02 0.00 0.16 -0.26 -0.05 3 16 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 4 1 -0.23 -0.08 -0.05 0.70 0.21 0.14 0.17 0.06 0.04 5 1 0.26 0.52 -0.12 -0.31 0.06 -0.01 -0.20 -0.17 -0.05 6 1 0.15 -0.32 -0.33 0.26 -0.08 -0.03 0.31 -0.26 -0.04 7 8 -0.03 0.02 -0.01 0.03 0.01 -0.01 -0.22 -0.11 -0.06 8 1 -0.09 -0.03 -0.06 -0.11 -0.02 -0.07 0.30 -0.03 0.18 9 1 -0.11 0.34 -0.13 -0.01 0.30 -0.09 -0.09 0.39 0.11 10 1 0.06 -0.30 -0.25 0.09 -0.31 -0.21 0.17 0.28 0.02 10 11 12 A A A Frequencies -- 1045.5863 1059.2598 1161.0273 Red. masses -- 4.0869 1.3612 1.1013 Frc consts -- 2.6325 0.8998 0.8746 IR Inten -- 93.2357 3.4814 30.6573 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.10 -0.06 -0.07 0.01 -0.10 0.02 0.05 0.02 2 6 -0.14 0.17 0.10 -0.01 -0.05 0.11 -0.00 -0.04 0.04 3 16 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 4 1 0.18 0.07 0.04 0.42 0.15 0.09 0.29 0.11 0.06 5 1 -0.10 0.37 0.02 0.29 0.19 -0.04 0.55 -0.01 -0.02 6 1 -0.34 0.11 -0.01 -0.02 -0.27 -0.13 -0.41 -0.04 -0.00 7 8 -0.21 -0.07 -0.02 0.02 0.02 0.01 0.01 -0.02 0.00 8 1 0.09 -0.04 0.11 0.46 0.08 0.19 -0.40 -0.09 -0.18 9 1 0.31 -0.32 0.03 -0.26 -0.29 0.07 0.34 0.04 -0.00 10 1 0.45 -0.01 0.06 0.21 0.23 0.18 -0.32 0.06 -0.01 13 14 15 A A A Frequencies -- 1261.7061 1308.8520 1371.8091 Red. masses -- 1.2476 1.1739 1.2277 Frc consts -- 1.1702 1.1849 1.3612 IR Inten -- 2.6931 7.0551 9.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.01 0.03 -0.09 -0.08 -0.03 0.06 2 6 -0.13 0.03 -0.03 -0.02 -0.01 0.07 0.05 0.01 0.02 3 16 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 4 1 -0.13 -0.04 -0.02 -0.07 -0.03 -0.01 0.03 0.01 0.00 5 1 0.66 -0.12 -0.03 -0.30 0.20 -0.01 -0.17 -0.01 0.05 6 1 0.59 0.04 0.06 0.56 -0.22 -0.09 -0.21 -0.04 -0.05 7 8 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 0.01 -0.06 8 1 0.16 0.04 0.07 -0.25 -0.05 -0.10 0.52 0.13 0.20 9 1 0.23 0.08 -0.00 0.40 -0.22 -0.01 0.73 -0.02 -0.02 10 1 0.21 -0.09 -0.04 -0.35 0.25 0.08 -0.13 -0.14 -0.05 16 17 18 A A A Frequencies -- 1407.6096 1474.3300 1505.9081 Red. masses -- 1.2084 1.0860 1.0867 Frc consts -- 1.4106 1.3909 1.4519 IR Inten -- 27.6254 2.7894 2.5106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.03 -0.02 0.02 0.00 -0.02 -0.08 -0.01 2 6 0.04 0.01 -0.00 0.01 -0.08 -0.01 0.00 -0.02 -0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.11 -0.02 0.02 0.02 0.61 -0.32 -0.00 0.15 -0.08 6 1 -0.10 -0.01 -0.04 0.04 0.44 0.50 -0.01 0.11 0.13 7 8 0.01 -0.03 0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 1 -0.34 -0.11 -0.14 0.03 0.01 0.01 0.00 -0.01 0.00 9 1 0.33 -0.14 0.01 0.03 -0.17 0.08 0.12 0.60 -0.32 10 1 0.82 -0.04 -0.00 0.00 -0.12 -0.13 0.12 0.43 0.52 19 20 21 A A A Frequencies -- 2663.8953 3020.4084 3049.3509 Red. masses -- 1.0385 1.0654 1.0631 Frc consts -- 4.3422 5.7267 5.8241 IR Inten -- 2.5570 27.2343 14.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.05 -0.05 -0.00 0.00 -0.02 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.07 0.02 3 16 -0.00 0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.61 0.79 0.00 0.00 -0.00 0.00 0.01 -0.01 5 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.09 0.03 0.17 0.42 6 1 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.07 0.61 -0.61 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 0.08 0.37 0.85 0.01 0.05 0.11 10 1 0.00 -0.00 -0.00 0.04 0.24 -0.25 -0.01 -0.10 0.10 22 23 24 A A A Frequencies -- 3080.8534 3110.7409 3825.7535 Red. masses -- 1.0954 1.1063 1.0665 Frc consts -- 6.1260 6.3077 9.1972 IR Inten -- 14.9755 15.9121 33.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.07 0.00 0.01 -0.04 -0.00 0.00 -0.00 2 6 -0.00 -0.01 -0.03 -0.00 0.00 -0.09 -0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 0.04 0.18 0.39 0.06 0.33 0.70 0.00 0.00 0.00 6 1 -0.01 -0.03 0.02 -0.04 -0.35 0.32 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.05 8 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.24 -0.60 0.76 9 1 -0.02 -0.12 -0.23 0.01 0.08 0.17 -0.00 -0.00 0.00 10 1 0.08 0.62 -0.59 -0.03 -0.25 0.24 -0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.494855 767.500170 798.372714 X 0.999825 0.004336 -0.018211 Y -0.005987 0.995776 -0.091616 Z 0.017737 0.091709 0.995628 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.28327 0.11285 0.10849 Rotational constants (GHZ): 26.73894 2.35145 2.26052 Zero-point vibrational energy 209047.3 (Joules/Mol) 49.96350 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.50 297.74 348.59 409.34 553.34 (Kelvin) 1025.68 1088.84 1248.76 1468.74 1504.37 1524.04 1670.46 1815.31 1883.15 1973.73 2025.24 2121.23 2166.67 3832.75 4345.69 4387.34 4432.66 4475.66 5504.41 Zero-point correction= 0.079622 (Hartree/Particle) Thermal correction to Energy= 0.085376 Thermal correction to Enthalpy= 0.086320 Thermal correction to Gibbs Free Energy= 0.050829 Sum of electronic and zero-point Energies= -553.233754 Sum of electronic and thermal Energies= -553.228001 Sum of electronic and thermal Enthalpies= -553.227056 Sum of electronic and thermal Free Energies= -553.262547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.574 18.695 74.696 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.228 Vibrational 51.797 12.734 10.490 Vibration 1 0.611 1.927 3.004 Vibration 2 0.641 1.830 2.070 Vibration 3 0.658 1.776 1.786 Vibration 4 0.683 1.702 1.506 Vibration 5 0.754 1.503 1.021 Q Log10(Q) Ln(Q) Total Bot 0.416959D-23 -23.379907 -53.834225 Total V=0 0.175226D+14 13.243598 30.494512 Vib (Bot) 0.211474D-35 -35.674742 -82.144129 Vib (Bot) 1 0.161765D+01 0.208885 0.480975 Vib (Bot) 2 0.960943D+00 -0.017302 -0.039840 Vib (Bot) 3 0.808453D+00 -0.092345 -0.212632 Vib (Bot) 4 0.674153D+00 -0.171242 -0.394298 Vib (Bot) 5 0.468611D+00 -0.329188 -0.757983 Vib (V=0) 0.888717D+01 0.948763 2.184608 Vib (V=0) 1 0.219316D+01 0.341070 0.785344 Vib (V=0) 2 0.158324D+01 0.199547 0.459474 Vib (V=0) 3 0.145058D+01 0.161541 0.371961 Vib (V=0) 4 0.133933D+01 0.126889 0.292173 Vib (V=0) 5 0.118527D+01 0.073818 0.169971 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.727986D+05 4.862123 11.195452 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000085 0.000000157 0.000000020 2 6 -0.000000178 -0.000000137 -0.000000029 3 16 0.000000038 -0.000000679 0.000000324 4 1 0.000000413 -0.000000491 0.000000423 5 1 -0.000000219 0.000000034 -0.000000148 6 1 -0.000000508 -0.000000281 -0.000000152 7 8 -0.000000027 0.000000592 -0.000000271 8 1 -0.000000264 0.000000540 -0.000000404 9 1 0.000000186 -0.000000022 0.000000110 10 1 0.000000473 0.000000288 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000679 RMS 0.000000316 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.0774068594160 -0.4876159027310 -0.0568863058128 C 0.0101861799682 0.5933260232987 0.0727791176583 S -1.7025150170734 -0.0640265576282 -0.0456043410174 H -1.6765749731535 -0.7813573401768 1.0910097018033 H 0.1324315146058 1.1465329249191 1.0033325545095 H 0.0838861733546 1.3074107932399 -0.7508864565894 O 2.3939706104503 0.0491816019561 0.0558341122597 H 2.5939820337481 0.5606239647297 -0.7357262683482 H 0.9477964056313 -1.0356330008100 -0.9958826038775 H 0.9849439717609 -1.2056296069930 0.7595366459609 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.992571 Inertia moments : X= 67.49486 , Y= 767.50017 , Z= 798.37271 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 10,j= 9,k= 24 - Fjik = 0.69573876 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 10,k= 24 - Fjik = 0.69301961 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 20,l= 20 - Fjjii is NULL while Fiijj = 0.28464527 cm^-1 WARNING: Unreliable CUBIC force constant i= 7,j= 12,k= 24 - Fjik is NULL while MEAN(Fijk,Fjik) = 0.69524102 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 7,l= 7 - Fjjii = 0.03033883 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 24 - Fjik and Fijk differ by 12.4% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 14 - Fjik and Fijk differ by 11.4% Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.112125D-02 0.000000D+00 3 0.181128D-02 0.115902D-01 0.000000D+00 4 -0.218525D-02 0.360981D-01 -0.133857D-01 0.000000D+00 5 -0.567844D-02 -0.156104D-01 -0.384011D-01 0.899245D-02 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 -0.363017D-02 -0.128882D-02 7 -0.118939D-01 -0.581056D+00 -0.675322D+00 0.104867D+00 -0.391582D+00 8 -0.978533D-02 -0.761376D+00 0.521529D+00 -0.320121D+00 0.158321D+00 9 0.143946D+00 0.917103D-01 0.584807D-01 -0.157697D-01 0.134518D+00 10 -0.216684D+00 0.986631D-01 0.923056D-01 0.326277D-01 -0.869357D-01 11 0.845747D-01 -0.833692D-01 -0.751121D-01 0.308270D+00 0.330024D+00 12 -0.777845D-01 0.909436D-01 0.414623D-01 -0.105741D+00 -0.117683D+00 13 0.148013D+00 -0.319569D-01 0.311474D-01 0.380479D-01 -0.191059D-02 14 -0.135339D+00 -0.993627D-01 -0.838966D-01 0.350167D+00 0.398891D+00 15 -0.481447D-01 -0.549887D-01 0.898264D-02 0.930637D-01 0.144241D+00 16 -0.863561D-01 -0.441081D-02 0.596745D-01 0.829579D-02 -0.208159D-01 17 0.604291D-01 0.297211D-01 0.237743D+00 0.736713D-01 -0.425939D+00 18 0.491970D-01 -0.408651D-01 0.315010D+00 0.556148D+00 -0.340618D+00 19 -0.338695D-02 0.103699D+00 -0.251887D+00 -0.437476D+00 0.157828D+00 20 -0.126451D+00 -0.886520D-02 0.177432D-02 0.103567D-01 0.216728D-01 21 -0.834739D+00 -0.209673D-01 -0.382583D-02 0.951636D-01 0.844560D-01 22 0.115595D+00 0.188553D-01 0.000000D+00 -0.698876D-01 -0.550494D-01 23 -0.173891D+00 0.850674D-02 0.212177D-01 -0.984011D-01 -0.772173D-01 24 0.128163D+00 -0.613034D-02 -0.986736D-01 -0.616127D-01 0.162786D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.236691D-01 -0.126077D-02 0.000000D+00 9 -0.161660D-02 0.280100D-02 0.000000D+00 0.000000D+00 10 -0.834991D-02 -0.255239D-01 0.156922D-01 0.478967D-01 0.000000D+00 11 0.262661D-01 -0.582775D-01 0.778628D-01 -0.336213D-01 -0.132288D-01 12 0.371653D-01 0.306461D-02 -0.297656D-01 0.474510D-01 -0.377555D-01 13 -0.124060D+00 -0.457592D-01 -0.330865D-01 0.459157D-01 -0.395032D-01 14 -0.159581D+00 -0.282006D-02 0.103030D-01 -0.743827D-01 0.306039D-01 15 -0.390129D-01 -0.608899D-02 0.353102D-02 -0.188022D-01 -0.375219D-02 16 -0.271647D-01 0.132365D-01 0.996227D-02 0.988526D-01 -0.137756D+00 17 -0.222623D+00 0.452242D-01 0.282478D-01 0.368256D-01 0.257227D-01 18 0.435923D-01 0.385702D-01 0.164488D-01 0.143622D-01 0.214380D-01 19 -0.136270D+00 -0.192094D-01 -0.831309D-02 -0.267203D-01 0.179747D-01 20 0.439742D-01 0.000000D+00 -0.134184D-02 0.715689D-01 -0.116974D+00 21 0.439107D-01 0.000000D+00 -0.946738D-02 0.983091D-01 -0.161745D+00 22 -0.387518D+00 0.497883D-02 0.113765D-02 0.842700D-01 -0.122072D+00 23 -0.786235D+00 0.247654D-02 0.525122D-02 -0.140228D-01 0.577441D-01 24 0.124116D+00 0.307014D-01 0.312348D-02 0.101346D+00 -0.347976D-01 11 12 13 14 15 11 0.000000D+00 12 0.102873D-01 0.000000D+00 13 0.695549D-01 -0.142708D-01 0.000000D+00 14 -0.109645D-01 0.194680D-01 -0.610779D-01 0.000000D+00 15 -0.122626D+00 0.546168D-01 -0.694722D-01 -0.132358D+00 0.000000D+00 16 0.251274D+00 -0.115144D+00 0.571845D-01 0.267563D+00 0.776699D-01 17 -0.256284D-02 0.382421D-01 0.465834D-01 -0.362528D-02 -0.748259D-02 18 -0.571387D-01 0.998384D-01 -0.477188D-01 -0.109445D+00 0.192071D-02 19 -0.848068D-01 0.132181D-02 -0.483262D-01 -0.127686D+00 -0.651507D-01 20 0.620395D-01 -0.324056D-01 -0.116286D-01 0.147492D-01 -0.148461D-01 21 0.572050D-01 -0.191950D-01 0.105798D+00 -0.999999D-01 -0.105159D+00 22 -0.174206D-02 0.000000D+00 -0.142304D+00 -0.811551D-01 0.352418D-01 23 0.499123D-02 -0.458920D-02 0.337561D-01 0.840352D-02 0.959580D-01 24 0.469164D-01 0.101975D+00 0.676967D-01 -0.109679D+00 0.142765D+00 16 17 18 19 20 16 0.000000D+00 17 0.895388D-01 0.000000D+00 18 -0.261306D-01 -0.459772D-02 0.000000D+00 19 0.468308D-01 0.131155D-01 -0.462664D-01 0.000000D+00 20 0.778946D-02 -0.497363D-01 -0.268823D-01 -0.845042D-02 0.000000D+00 21 0.822685D-01 0.453301D-02 -0.326204D-01 -0.349707D-01 0.309896D-01 22 -0.928423D-01 -0.836057D-01 -0.322924D-01 0.721072D-01 0.117320D-01 23 -0.121948D+00 0.480789D-01 0.828489D-01 0.564416D-01 0.100538D-01 24 0.224085D+00 -0.105397D+00 0.119590D+00 0.736677D-01 0.342600D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.280208D-01 0.107503D+00 0.000000D+00 24 0.967252D-01 0.714656D+00 -0.299408D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.587833D-02 0.000000D+00 3 -0.778993D-02 -0.424303D-02 0.000000D+00 4 -0.159749D-02 -0.542162D-02 -0.340119D-02 0.000000D+00 5 0.124703D-02 0.646794D-02 0.872101D-02 0.145237D-02 0.000000D+00 6 0.000000D+00 0.472960D-02 0.232536D-02 0.285755D-02 0.000000D+00 7 0.929448D-02 0.706687D-01 0.149152D+00 -0.346212D-01 0.808458D-01 8 0.232203D-01 0.581024D-01 -0.673108D-02 0.286279D-01 0.275996D-01 9 -0.275334D+00 0.144196D+00 0.660485D+00 -0.153691D+00 0.922434D-01 10 0.441107D+00 -0.104957D+00 0.193372D+00 -0.138034D+00 0.613880D+00 11 -0.217133D+00 0.184944D-02 -0.377652D-01 0.437109D+00 0.397073D+00 12 0.140284D+00 0.755448D+00 -0.100673D+00 0.105206D+00 0.770520D-01 13 -0.349613D+00 0.180390D+00 -0.313378D+00 -0.457241D+00 0.277879D+00 14 0.332429D+00 0.206531D+00 0.265915D-01 -0.124187D+00 -0.231155D+00 15 0.130672D+00 -0.178290D-01 0.108597D-01 -0.771132D-01 -0.414924D-01 16 0.212279D+00 -0.982765D-01 0.380111D-01 0.119156D+00 -0.746063D-01 17 -0.112489D+00 -0.178187D-01 0.106404D+00 0.284335D+00 0.114533D-01 18 -0.470709D-01 0.350609D-01 -0.317458D-01 -0.569302D-01 -0.729458D-01 19 -0.187156D-01 0.129502D-02 -0.452566D-02 0.141208D+00 0.341036D-01 20 0.529710D-02 -0.689926D-01 0.173915D-01 -0.871176D-02 -0.101925D-01 21 -0.215549D+00 -0.641693D-02 0.856772D-02 0.000000D+00 -0.504506D-01 22 0.732623D-01 -0.729026D-01 -0.406300D-01 0.256422D-01 -0.393894D-01 23 -0.539292D-01 0.858012D-02 0.352013D-01 0.161596D-01 0.102271D-01 24 -0.110074D+00 -0.748310D-02 0.778635D-01 0.663526D-01 -0.130100D+00 6 7 8 9 10 6 0.000000D+00 7 0.219065D-02 0.000000D+00 8 0.000000D+00 -0.164597D-02 0.000000D+00 9 -0.674391D-02 0.235249D+00 -0.752891D-01 0.000000D+00 10 0.266923D-01 -0.282732D+00 0.573753D-01 0.125892D+00 0.000000D+00 11 -0.599209D-01 -0.219703D+00 0.376676D+00 -0.182943D+00 -0.154699D+00 12 -0.110903D+00 0.343373D-01 0.372874D-01 0.871542D-01 0.290045D-01 13 0.242195D+00 -0.341884D+00 -0.302695D+00 0.388371D-01 0.534686D-01 14 0.311079D+00 0.989526D-01 -0.173466D+00 -0.226731D+00 -0.239328D+00 15 0.777384D-01 0.489622D-02 -0.719663D-01 -0.187939D+00 0.121752D+00 16 0.717738D-01 0.708149D-01 0.906581D-01 -0.511271D-01 0.122867D+00 17 0.545613D+00 0.138820D+00 0.218530D+00 0.219304D+00 0.511701D-01 18 -0.116876D+00 0.796362D-01 -0.269697D-01 0.111210D+00 0.423016D-01 19 0.319215D+00 -0.323877D-01 0.831159D-01 -0.830549D-01 0.766705D-01 20 0.211502D-01 -0.224931D-02 -0.372569D-02 0.471530D-01 -0.103806D+00 21 0.468101D-01 0.819374D-02 -0.667615D-02 0.123269D+00 -0.280990D+00 22 -0.768546D-01 0.226502D-02 0.266193D-02 0.228836D-01 0.000000D+00 23 -0.316029D+00 0.218740D-01 -0.158959D-02 0.670994D-01 -0.362274D-01 24 -0.820892D-01 0.673252D-01 0.267900D-01 -0.157061D+00 0.325486D-01 11 12 13 14 15 11 0.000000D+00 12 -0.151150D+00 0.000000D+00 13 -0.222639D-01 0.598730D-01 0.000000D+00 14 0.135778D+00 0.116109D+00 0.000000D+00 0.000000D+00 15 -0.204207D+00 0.175512D+00 0.112034D-01 -0.243060D+00 0.000000D+00 16 -0.332329D-01 0.316294D-01 0.462642D-01 0.395253D-01 -0.850642D-01 17 -0.692892D-01 0.120596D+00 -0.567986D-01 -0.169169D-02 -0.131825D+00 18 0.171298D+00 0.325435D+00 0.405642D-01 0.212316D+00 0.714748D-01 19 0.199974D-01 -0.312574D+00 0.106400D+00 0.905649D-01 0.901851D-01 20 -0.785693D-01 -0.211476D-01 0.718660D-01 0.234536D-01 -0.896329D-01 21 0.173870D+00 -0.749348D-01 0.195353D+00 -0.139836D+00 -0.219996D+00 22 0.388144D-01 0.431218D-02 -0.160013D+00 -0.609810D-01 0.245188D-01 23 0.122786D-01 0.330895D-01 -0.732099D-01 -0.246640D+00 0.421196D-01 24 -0.399913D-01 -0.839562D-01 -0.738487D-01 0.197813D+00 -0.403937D+00 16 17 18 19 20 16 0.000000D+00 17 -0.519228D-01 0.000000D+00 18 -0.843861D-01 0.110050D+00 0.000000D+00 19 0.121792D-01 -0.107518D-01 0.721781D-01 0.000000D+00 20 -0.402729D-01 0.563122D-01 0.281155D-01 0.112244D-01 0.000000D+00 21 -0.161782D+00 0.717158D-01 0.604039D-01 0.504172D-01 -0.643523D-01 22 -0.889825D-01 -0.125080D+00 -0.818623D-01 -0.242384D+00 0.239511D-01 23 -0.823482D-01 -0.254547D+00 -0.757492D-02 -0.269242D+00 0.553264D-01 24 -0.402807D+00 0.176112D+00 -0.388535D+00 -0.398260D+00 0.649451D-01 21 22 23 24 21 0.000000D+00 22 -0.321600D-01 0.000000D+00 23 -0.677189D-02 -0.438549D-01 0.000000D+00 24 -0.153208D-01 0.303437D+00 -0.215635D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.403371D-02 0.000000D+00 3 -0.547349D-02 0.000000D+00 0.000000D+00 4 -0.140580D-02 -0.173065D-02 0.000000D+00 0.000000D+00 5 -0.157767D-02 0.000000D+00 0.000000D+00 -0.147486D-02 0.000000D+00 6 0.000000D+00 0.296872D-02 0.203108D-02 0.205635D-02 0.000000D+00 7 0.621534D-02 0.236304D-01 0.299105D-01 -0.281799D-01 -0.151353D-01 8 0.122462D-01 0.396045D-01 -0.160263D-01 -0.331032D-01 -0.508766D-01 9 -0.141598D+00 0.158758D+00 0.382882D+00 -0.143098D+00 -0.370472D+00 10 0.224946D+00 -0.722693D-01 -0.153428D+00 -0.115431D+00 -0.328725D+00 11 -0.117416D+00 0.166296D+00 -0.315759D+00 0.301313D+00 -0.113179D+00 12 0.680328D-01 -0.553811D-01 0.222175D+00 0.492925D+00 -0.914571D-01 13 -0.189517D+00 -0.410718D+00 -0.947843D-01 -0.533700D-01 -0.463849D-01 14 0.181542D+00 -0.200852D-01 0.172929D+00 0.288981D-01 0.128670D-01 15 0.743065D-01 -0.226186D-01 0.175557D-01 -0.575760D-01 -0.834699D-02 16 0.111412D+00 0.984333D-01 -0.143236D-01 -0.242859D-02 0.426416D-01 17 -0.586083D-01 0.217619D+00 0.114384D-01 0.111447D+00 0.356275D-02 18 -0.178089D-01 0.318393D-01 0.559011D-01 -0.740558D-02 0.469871D-01 19 -0.101088D-01 0.157223D-01 -0.476331D-01 0.778572D-01 -0.824528D-02 20 -0.339368D-01 0.833617D-02 -0.175663D-01 -0.449280D-01 0.107117D-01 21 -0.364894D+00 0.125599D-01 0.346580D-02 -0.789433D-02 0.150572D-01 22 0.748427D-01 0.248601D-02 -0.323745D-01 -0.225787D-01 0.550039D-01 23 -0.804220D-01 0.109942D-01 0.220469D-01 0.000000D+00 -0.147584D-01 24 -0.376426D-01 0.727616D-01 0.585192D-01 0.675339D-02 0.153329D-01 6 7 8 9 10 6 0.000000D+00 7 0.386434D-02 0.000000D+00 8 0.112965D-02 -0.818416D-01 0.000000D+00 9 -0.384862D-02 -0.583486D+00 0.274750D+00 0.000000D+00 10 0.155159D-01 -0.331496D+00 0.315565D+00 0.404204D-01 0.000000D+00 11 -0.428335D-01 -0.805758D-01 -0.112566D+00 0.118819D+00 -0.183712D+00 12 -0.699829D-01 -0.385844D+00 -0.628217D+00 0.188776D-01 0.131518D+00 13 0.158931D+00 -0.492380D-01 -0.120521D+00 0.754601D-02 -0.639352D-01 14 0.200494D+00 -0.507681D-01 -0.159218D+00 0.122915D+00 -0.194478D+00 15 0.512775D-01 -0.207134D-01 0.880287D-01 -0.957171D-01 0.306003D-01 16 0.442314D-01 0.607624D-01 -0.958475D-02 -0.141404D+00 -0.517026D-01 17 0.344564D+00 -0.336601D-01 0.135697D-01 -0.106662D+00 0.268006D+00 18 -0.767000D-01 0.205158D-01 -0.399463D-01 -0.105691D+00 0.228849D+00 19 0.203749D+00 0.000000D+00 -0.282619D-01 0.505829D-01 -0.795992D-01 20 0.123854D-01 0.478392D-01 0.529749D-01 0.346215D-01 0.175532D-01 21 0.279099D-01 0.351105D-01 0.247163D-01 -0.244465D+00 0.363150D+00 22 -0.377178D-01 0.110927D+00 0.239753D-01 0.944817D-01 -0.917872D-01 23 -0.178537D+00 -0.345070D-01 0.688059D-02 -0.113021D+00 0.169564D+00 24 -0.541199D-01 0.403594D-02 -0.180142D-02 0.422492D-01 -0.981687D-01 11 12 13 14 15 11 0.000000D+00 12 0.888303D-01 0.000000D+00 13 -0.550228D-01 0.561580D-01 0.000000D+00 14 -0.440727D+00 0.709071D-01 0.811301D-01 0.000000D+00 15 -0.220991D+00 -0.517694D-01 -0.172076D+00 0.490397D-01 0.000000D+00 16 0.159122D-01 0.191511D-01 0.415700D-01 -0.105842D+00 0.545527D+00 17 0.235391D+00 0.630701D-02 0.196493D+00 -0.424701D-01 0.466303D-01 18 -0.136016D+00 -0.241114D-01 0.547210D+00 0.445938D-01 -0.325530D+00 19 0.173412D+00 -0.172165D+00 -0.286158D+00 0.161376D+00 -0.405712D+00 20 -0.409077D-01 0.253644D-01 -0.188201D-01 -0.108901D+00 0.456405D+00 21 -0.277651D+00 0.152718D+00 -0.300783D+00 0.296672D+00 0.901760D-01 22 0.105493D+00 -0.304170D-01 0.227986D+00 -0.826891D-01 0.228146D+00 23 -0.359304D-01 -0.774241D-01 0.102281D+00 0.386682D+00 0.269542D-01 24 -0.466147D-01 -0.140870D-02 -0.103599D+00 -0.273208D-01 -0.766477D-01 16 17 18 19 20 16 0.000000D+00 17 -0.184826D+00 0.000000D+00 18 0.120774D+00 -0.184546D+00 0.000000D+00 19 0.331644D+00 0.137989D+00 0.332385D-01 0.000000D+00 20 0.118302D+00 -0.287290D-01 0.625607D-01 0.543638D-01 0.000000D+00 21 0.295948D+00 -0.208732D+00 0.831000D-01 0.347091D-01 0.174908D-01 22 0.479664D+00 0.546977D-01 0.359707D+00 0.553480D+00 0.670051D-01 23 -0.102631D+00 0.614981D+00 -0.296069D+00 0.100075D+00 -0.528276D-02 24 -0.553860D-01 0.891329D-01 0.724183D-01 -0.152927D+00 0.155628D-01 21 22 23 24 21 0.000000D+00 22 -0.333965D-01 0.000000D+00 23 0.307985D-01 0.655359D-01 0.000000D+00 24 0.124080D+00 0.579851D-01 0.122588D+00 0.000000D+00 266 Coriolis couplings larger than .100D-02 along the X axis 270 Coriolis couplings larger than .100D-02 along the Y axis 268 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553313D+03 : : (cm-1): -0.252108D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00112 x 3 1 0.00181 x 3 2 0.01159 x 4 1 -0.00219 x 4 2 0.03610 x 4 3 -0.01339 x 5 1 -0.00568 x 5 2 -0.01561 x 5 3 -0.03840 x 5 4 0.00899 x 6 4 -0.00363 x 6 5 -0.00129 x 7 1 -0.01189 x 7 2 -0.58106 x 7 3 -0.67532 x 7 4 0.10487 x 7 5 -0.39158 x 8 1 -0.00979 x 8 2 -0.76138 x 8 3 0.52153 x 8 4 -0.32012 x 8 5 0.15832 x 8 6 0.02367 x 8 7 -0.00126 x 9 1 0.14395 x 9 2 0.09171 x 9 3 0.05848 x 9 4 -0.01577 x 9 5 0.13452 x 9 6 -0.00162 x 9 7 0.00280 x 10 1 -0.21668 x 10 2 0.09866 x 10 3 0.09231 x 10 4 0.03263 x 10 5 -0.08694 x 10 6 -0.00835 x 10 7 -0.02552 x 10 8 0.01569 x 10 9 0.04790 x 11 1 0.08457 x 11 2 -0.08337 x 11 3 -0.07511 x 11 4 0.30827 x 11 5 0.33002 x 11 6 0.02627 x 11 7 -0.05828 x 11 8 0.07786 x 11 9 -0.03362 x 11 10 -0.01323 x 12 1 -0.07778 x 12 2 0.09094 x 12 3 0.04146 x 12 4 -0.10574 x 12 5 -0.11768 x 12 6 0.03717 x 12 7 0.00306 x 12 8 -0.02977 x 12 9 0.04745 x 12 10 -0.03776 x 12 11 0.01029 x 13 1 0.14801 x 13 2 -0.03196 x 13 3 0.03115 x 13 4 0.03805 x 13 5 -0.00191 x 13 6 -0.12406 x 13 7 -0.04576 x 13 8 -0.03309 x 13 9 0.04592 x 13 10 -0.03950 x 13 11 0.06955 x 13 12 -0.01427 x 14 1 -0.13534 x 14 2 -0.09936 x 14 3 -0.08390 x 14 4 0.35017 x 14 5 0.39889 x 14 6 -0.15958 x 14 7 -0.00282 x 14 8 0.01030 x 14 9 -0.07438 x 14 10 0.03060 x 14 11 -0.01096 x 14 12 0.01947 x 14 13 -0.06108 x 15 1 -0.04814 x 15 2 -0.05499 x 15 3 0.00898 x 15 4 0.09306 x 15 5 0.14424 x 15 6 -0.03901 x 15 7 -0.00609 x 15 8 0.00353 x 15 9 -0.01880 x 15 10 -0.00375 x 15 11 -0.12263 x 15 12 0.05462 x 15 13 -0.06947 x 15 14 -0.13236 x 16 1 -0.08636 x 16 2 -0.00441 x 16 3 0.05967 x 16 4 0.00830 x 16 5 -0.02082 x 16 6 -0.02716 x 16 7 0.01324 x 16 8 0.00996 x 16 9 0.09885 x 16 10 -0.13776 x 16 11 0.25127 x 16 12 -0.11514 x 16 13 0.05718 x 16 14 0.26756 x 16 15 0.07767 x 17 1 0.06043 x 17 2 0.02972 x 17 3 0.23774 x 17 4 0.07367 x 17 5 -0.42594 x 17 6 -0.22262 x 17 7 0.04522 x 17 8 0.02825 x 17 9 0.03683 x 17 10 0.02572 x 17 11 -0.00256 x 17 12 0.03824 x 17 13 0.04658 x 17 14 -0.00363 x 17 15 -0.00748 x 17 16 0.08954 x 18 1 0.04920 x 18 2 -0.04087 x 18 3 0.31501 x 18 4 0.55615 x 18 5 -0.34062 x 18 6 0.04359 x 18 7 0.03857 x 18 8 0.01645 x 18 9 0.01436 x 18 10 0.02144 x 18 11 -0.05714 x 18 12 0.09984 x 18 13 -0.04772 x 18 14 -0.10944 x 18 15 0.00192 x 18 16 -0.02613 x 18 17 -0.00460 x 19 1 -0.00339 x 19 2 0.10370 x 19 3 -0.25189 x 19 4 -0.43748 x 19 5 0.15783 x 19 6 -0.13627 x 19 7 -0.01921 x 19 8 -0.00831 x 19 9 -0.02672 x 19 10 0.01797 x 19 11 -0.08481 x 19 12 0.00132 x 19 13 -0.04833 x 19 14 -0.12769 x 19 15 -0.06515 x 19 16 0.04683 x 19 17 0.01312 x 19 18 -0.04627 x 20 1 -0.12645 x 20 2 -0.00887 x 20 3 0.00177 x 20 4 0.01036 x 20 5 0.02167 x 20 6 0.04397 x 20 8 -0.00134 x 20 9 0.07157 x 20 10 -0.11697 x 20 11 0.06204 x 20 12 -0.03241 x 20 13 -0.01163 x 20 14 0.01475 x 20 15 -0.01485 x 20 16 0.00779 x 20 17 -0.04974 x 20 18 -0.02688 x 20 19 -0.00845 x 21 1 -0.83474 x 21 2 -0.02097 x 21 3 -0.00383 x 21 4 0.09516 x 21 5 0.08446 x 21 6 0.04391 x 21 8 -0.00947 x 21 9 0.09831 x 21 10 -0.16175 x 21 11 0.05721 x 21 12 -0.01919 x 21 13 0.10580 x 21 14 -0.10000 x 21 15 -0.10516 x 21 16 0.08227 x 21 17 0.00453 x 21 18 -0.03262 x 21 19 -0.03497 x 21 20 0.03099 x 22 1 0.11560 x 22 2 0.01886 x 22 4 -0.06989 x 22 5 -0.05505 x 22 6 -0.38752 x 22 7 0.00498 x 22 8 0.00114 x 22 9 0.08427 x 22 10 -0.12207 x 22 11 -0.00174 x 22 13 -0.14230 x 22 14 -0.08116 x 22 15 0.03524 x 22 16 -0.09284 x 22 17 -0.08361 x 22 18 -0.03229 x 22 19 0.07211 x 22 20 0.01173 x 23 1 -0.17389 x 23 2 0.00851 x 23 3 0.02122 x 23 4 -0.09840 x 23 5 -0.07722 x 23 6 -0.78623 x 23 7 0.00248 x 23 8 0.00525 x 23 9 -0.01402 x 23 10 0.05774 x 23 11 0.00499 x 23 12 -0.00459 x 23 13 0.03376 x 23 14 0.00840 x 23 15 0.09596 x 23 16 -0.12195 x 23 17 0.04808 x 23 18 0.08285 x 23 19 0.05644 x 23 20 0.01005 x 23 21 0.02802 x 23 22 0.10750 x 24 1 0.12816 x 24 2 -0.00613 x 24 3 -0.09867 x 24 4 -0.06161 x 24 5 0.16279 x 24 6 0.12412 x 24 7 0.03070 x 24 8 0.00312 x 24 9 0.10135 x 24 10 -0.03480 x 24 11 0.04692 x 24 12 0.10197 x 24 13 0.06770 x 24 14 -0.10968 x 24 15 0.14276 x 24 16 0.22409 x 24 17 -0.10540 x 24 18 0.11959 x 24 19 0.07367 x 24 20 0.34260 x 24 21 0.09673 x 24 22 0.71466 x 24 23 -0.29941 y 2 1 -0.00588 y 3 1 -0.00779 y 3 2 -0.00424 y 4 1 -0.00160 y 4 2 -0.00542 y 4 3 -0.00340 y 5 1 0.00125 y 5 2 0.00647 y 5 3 0.00872 y 5 4 0.00145 y 6 2 0.00473 y 6 3 0.00233 y 6 4 0.00286 y 7 1 0.00929 y 7 2 0.07067 y 7 3 0.14915 y 7 4 -0.03462 y 7 5 0.08085 y 7 6 0.00219 y 8 1 0.02322 y 8 2 0.05810 y 8 3 -0.00673 y 8 4 0.02863 y 8 5 0.02760 y 8 7 -0.00165 y 9 1 -0.27533 y 9 2 0.14420 y 9 3 0.66048 y 9 4 -0.15369 y 9 5 0.09224 y 9 6 -0.00674 y 9 7 0.23525 y 9 8 -0.07529 y 10 1 0.44111 y 10 2 -0.10496 y 10 3 0.19337 y 10 4 -0.13803 y 10 5 0.61388 y 10 6 0.02669 y 10 7 -0.28273 y 10 8 0.05738 y 10 9 0.12589 y 11 1 -0.21713 y 11 2 0.00185 y 11 3 -0.03777 y 11 4 0.43711 y 11 5 0.39707 y 11 6 -0.05992 y 11 7 -0.21970 y 11 8 0.37668 y 11 9 -0.18294 y 11 10 -0.15470 y 12 1 0.14028 y 12 2 0.75545 y 12 3 -0.10067 y 12 4 0.10521 y 12 5 0.07705 y 12 6 -0.11090 y 12 7 0.03434 y 12 8 0.03729 y 12 9 0.08715 y 12 10 0.02900 y 12 11 -0.15115 y 13 1 -0.34961 y 13 2 0.18039 y 13 3 -0.31338 y 13 4 -0.45724 y 13 5 0.27788 y 13 6 0.24219 y 13 7 -0.34188 y 13 8 -0.30270 y 13 9 0.03884 y 13 10 0.05347 y 13 11 -0.02226 y 13 12 0.05987 y 14 1 0.33243 y 14 2 0.20653 y 14 3 0.02659 y 14 4 -0.12419 y 14 5 -0.23115 y 14 6 0.31108 y 14 7 0.09895 y 14 8 -0.17347 y 14 9 -0.22673 y 14 10 -0.23933 y 14 11 0.13578 y 14 12 0.11611 y 15 1 0.13067 y 15 2 -0.01783 y 15 3 0.01086 y 15 4 -0.07711 y 15 5 -0.04149 y 15 6 0.07774 y 15 7 0.00490 y 15 8 -0.07197 y 15 9 -0.18794 y 15 10 0.12175 y 15 11 -0.20421 y 15 12 0.17551 y 15 13 0.01120 y 15 14 -0.24306 y 16 1 0.21228 y 16 2 -0.09828 y 16 3 0.03801 y 16 4 0.11916 y 16 5 -0.07461 y 16 6 0.07177 y 16 7 0.07081 y 16 8 0.09066 y 16 9 -0.05113 y 16 10 0.12287 y 16 11 -0.03323 y 16 12 0.03163 y 16 13 0.04626 y 16 14 0.03953 y 16 15 -0.08506 y 17 1 -0.11249 y 17 2 -0.01782 y 17 3 0.10640 y 17 4 0.28434 y 17 5 0.01145 y 17 6 0.54561 y 17 7 0.13882 y 17 8 0.21853 y 17 9 0.21930 y 17 10 0.05117 y 17 11 -0.06929 y 17 12 0.12060 y 17 13 -0.05680 y 17 14 -0.00169 y 17 15 -0.13182 y 17 16 -0.05192 y 18 1 -0.04707 y 18 2 0.03506 y 18 3 -0.03175 y 18 4 -0.05693 y 18 5 -0.07295 y 18 6 -0.11688 y 18 7 0.07964 y 18 8 -0.02697 y 18 9 0.11121 y 18 10 0.04230 y 18 11 0.17130 y 18 12 0.32543 y 18 13 0.04056 y 18 14 0.21232 y 18 15 0.07147 y 18 16 -0.08439 y 18 17 0.11005 y 19 1 -0.01872 y 19 2 0.00130 y 19 3 -0.00453 y 19 4 0.14121 y 19 5 0.03410 y 19 6 0.31921 y 19 7 -0.03239 y 19 8 0.08312 y 19 9 -0.08305 y 19 10 0.07667 y 19 11 0.02000 y 19 12 -0.31257 y 19 13 0.10640 y 19 14 0.09056 y 19 15 0.09019 y 19 16 0.01218 y 19 17 -0.01075 y 19 18 0.07218 y 20 1 0.00530 y 20 2 -0.06899 y 20 3 0.01739 y 20 4 -0.00871 y 20 5 -0.01019 y 20 6 0.02115 y 20 7 -0.00225 y 20 8 -0.00373 y 20 9 0.04715 y 20 10 -0.10381 y 20 11 -0.07857 y 20 12 -0.02115 y 20 13 0.07187 y 20 14 0.02345 y 20 15 -0.08963 y 20 16 -0.04027 y 20 17 0.05631 y 20 18 0.02812 y 20 19 0.01122 y 21 1 -0.21555 y 21 2 -0.00642 y 21 3 0.00857 y 21 5 -0.05045 y 21 6 0.04681 y 21 7 0.00819 y 21 8 -0.00668 y 21 9 0.12327 y 21 10 -0.28099 y 21 11 0.17387 y 21 12 -0.07493 y 21 13 0.19535 y 21 14 -0.13984 y 21 15 -0.22000 y 21 16 -0.16178 y 21 17 0.07172 y 21 18 0.06040 y 21 19 0.05042 y 21 20 -0.06435 y 22 1 0.07326 y 22 2 -0.07290 y 22 3 -0.04063 y 22 4 0.02564 y 22 5 -0.03939 y 22 6 -0.07685 y 22 7 0.00227 y 22 8 0.00266 y 22 9 0.02288 y 22 11 0.03881 y 22 12 0.00431 y 22 13 -0.16001 y 22 14 -0.06098 y 22 15 0.02452 y 22 16 -0.08898 y 22 17 -0.12508 y 22 18 -0.08186 y 22 19 -0.24238 y 22 20 0.02395 y 22 21 -0.03216 y 23 1 -0.05393 y 23 2 0.00858 y 23 3 0.03520 y 23 4 0.01616 y 23 5 0.01023 y 23 6 -0.31603 y 23 7 0.02187 y 23 8 -0.00159 y 23 9 0.06710 y 23 10 -0.03623 y 23 11 0.01228 y 23 12 0.03309 y 23 13 -0.07321 y 23 14 -0.24664 y 23 15 0.04212 y 23 16 -0.08235 y 23 17 -0.25455 y 23 18 -0.00757 y 23 19 -0.26924 y 23 20 0.05533 y 23 21 -0.00677 y 23 22 -0.04385 y 24 1 -0.11007 y 24 2 -0.00748 y 24 3 0.07786 y 24 4 0.06635 y 24 5 -0.13010 y 24 6 -0.08209 y 24 7 0.06733 y 24 8 0.02679 y 24 9 -0.15706 y 24 10 0.03255 y 24 11 -0.03999 y 24 12 -0.08396 y 24 13 -0.07385 y 24 14 0.19781 y 24 15 -0.40394 y 24 16 -0.40281 y 24 17 0.17611 y 24 18 -0.38853 y 24 19 -0.39826 y 24 20 0.06495 y 24 21 -0.01532 y 24 22 0.30344 y 24 23 -0.21564 z 2 1 -0.00403 z 3 1 -0.00547 z 4 1 -0.00141 z 4 2 -0.00173 z 5 1 -0.00158 z 5 4 -0.00147 z 6 2 0.00297 z 6 3 0.00203 z 6 4 0.00206 z 7 1 0.00622 z 7 2 0.02363 z 7 3 0.02991 z 7 4 -0.02818 z 7 5 -0.01514 z 7 6 0.00386 z 8 1 0.01225 z 8 2 0.03960 z 8 3 -0.01603 z 8 4 -0.03310 z 8 5 -0.05088 z 8 6 0.00113 z 8 7 -0.08184 z 9 1 -0.14160 z 9 2 0.15876 z 9 3 0.38288 z 9 4 -0.14310 z 9 5 -0.37047 z 9 6 -0.00385 z 9 7 -0.58349 z 9 8 0.27475 z 10 1 0.22495 z 10 2 -0.07227 z 10 3 -0.15343 z 10 4 -0.11543 z 10 5 -0.32873 z 10 6 0.01552 z 10 7 -0.33150 z 10 8 0.31556 z 10 9 0.04042 z 11 1 -0.11742 z 11 2 0.16630 z 11 3 -0.31576 z 11 4 0.30131 z 11 5 -0.11318 z 11 6 -0.04283 z 11 7 -0.08058 z 11 8 -0.11257 z 11 9 0.11882 z 11 10 -0.18371 z 12 1 0.06803 z 12 2 -0.05538 z 12 3 0.22218 z 12 4 0.49292 z 12 5 -0.09146 z 12 6 -0.06998 z 12 7 -0.38584 z 12 8 -0.62822 z 12 9 0.01888 z 12 10 0.13152 z 12 11 0.08883 z 13 1 -0.18952 z 13 2 -0.41072 z 13 3 -0.09478 z 13 4 -0.05337 z 13 5 -0.04638 z 13 6 0.15893 z 13 7 -0.04924 z 13 8 -0.12052 z 13 9 0.00755 z 13 10 -0.06394 z 13 11 -0.05502 z 13 12 0.05616 z 14 1 0.18154 z 14 2 -0.02009 z 14 3 0.17293 z 14 4 0.02890 z 14 5 0.01287 z 14 6 0.20049 z 14 7 -0.05077 z 14 8 -0.15922 z 14 9 0.12292 z 14 10 -0.19448 z 14 11 -0.44073 z 14 12 0.07091 z 14 13 0.08113 z 15 1 0.07431 z 15 2 -0.02262 z 15 3 0.01756 z 15 4 -0.05758 z 15 5 -0.00835 z 15 6 0.05128 z 15 7 -0.02071 z 15 8 0.08803 z 15 9 -0.09572 z 15 10 0.03060 z 15 11 -0.22099 z 15 12 -0.05177 z 15 13 -0.17208 z 15 14 0.04904 z 16 1 0.11141 z 16 2 0.09843 z 16 3 -0.01432 z 16 4 -0.00243 z 16 5 0.04264 z 16 6 0.04423 z 16 7 0.06076 z 16 8 -0.00958 z 16 9 -0.14140 z 16 10 -0.05170 z 16 11 0.01591 z 16 12 0.01915 z 16 13 0.04157 z 16 14 -0.10584 z 16 15 0.54553 z 17 1 -0.05861 z 17 2 0.21762 z 17 3 0.01144 z 17 4 0.11145 z 17 5 0.00356 z 17 6 0.34456 z 17 7 -0.03366 z 17 8 0.01357 z 17 9 -0.10666 z 17 10 0.26801 z 17 11 0.23539 z 17 12 0.00631 z 17 13 0.19649 z 17 14 -0.04247 z 17 15 0.04663 z 17 16 -0.18483 z 18 1 -0.01781 z 18 2 0.03184 z 18 3 0.05590 z 18 4 -0.00741 z 18 5 0.04699 z 18 6 -0.07670 z 18 7 0.02052 z 18 8 -0.03995 z 18 9 -0.10569 z 18 10 0.22885 z 18 11 -0.13602 z 18 12 -0.02411 z 18 13 0.54721 z 18 14 0.04459 z 18 15 -0.32553 z 18 16 0.12077 z 18 17 -0.18455 z 19 1 -0.01011 z 19 2 0.01572 z 19 3 -0.04763 z 19 4 0.07786 z 19 5 -0.00825 z 19 6 0.20375 z 19 8 -0.02826 z 19 9 0.05058 z 19 10 -0.07960 z 19 11 0.17341 z 19 12 -0.17217 z 19 13 -0.28616 z 19 14 0.16138 z 19 15 -0.40571 z 19 16 0.33164 z 19 17 0.13799 z 19 18 0.03324 z 20 1 -0.03394 z 20 2 0.00834 z 20 3 -0.01757 z 20 4 -0.04493 z 20 5 0.01071 z 20 6 0.01239 z 20 7 0.04784 z 20 8 0.05297 z 20 9 0.03462 z 20 10 0.01755 z 20 11 -0.04091 z 20 12 0.02536 z 20 13 -0.01882 z 20 14 -0.10890 z 20 15 0.45641 z 20 16 0.11830 z 20 17 -0.02873 z 20 18 0.06256 z 20 19 0.05436 z 21 1 -0.36489 z 21 2 0.01256 z 21 3 0.00347 z 21 4 -0.00789 z 21 5 0.01506 z 21 6 0.02791 z 21 7 0.03511 z 21 8 0.02472 z 21 9 -0.24447 z 21 10 0.36315 z 21 11 -0.27765 z 21 12 0.15272 z 21 13 -0.30078 z 21 14 0.29667 z 21 15 0.09018 z 21 16 0.29595 z 21 17 -0.20873 z 21 18 0.08310 z 21 19 0.03471 z 21 20 0.01749 z 22 1 0.07484 z 22 2 0.00249 z 22 3 -0.03237 z 22 4 -0.02258 z 22 5 0.05500 z 22 6 -0.03772 z 22 7 0.11093 z 22 8 0.02398 z 22 9 0.09448 z 22 10 -0.09179 z 22 11 0.10549 z 22 12 -0.03042 z 22 13 0.22799 z 22 14 -0.08269 z 22 15 0.22815 z 22 16 0.47966 z 22 17 0.05470 z 22 18 0.35971 z 22 19 0.55348 z 22 20 0.06701 z 22 21 -0.03340 z 23 1 -0.08042 z 23 2 0.01099 z 23 3 0.02205 z 23 5 -0.01476 z 23 6 -0.17854 z 23 7 -0.03451 z 23 8 0.00688 z 23 9 -0.11302 z 23 10 0.16956 z 23 11 -0.03593 z 23 12 -0.07742 z 23 13 0.10228 z 23 14 0.38668 z 23 15 0.02695 z 23 16 -0.10263 z 23 17 0.61498 z 23 18 -0.29607 z 23 19 0.10007 z 23 20 -0.00528 z 23 21 0.03080 z 23 22 0.06554 z 24 1 -0.03764 z 24 2 0.07276 z 24 3 0.05852 z 24 4 0.00675 z 24 5 0.01533 z 24 6 -0.05412 z 24 7 0.00404 z 24 8 -0.00180 z 24 9 0.04225 z 24 10 -0.09817 z 24 11 -0.04661 z 24 12 -0.00141 z 24 13 -0.10360 z 24 14 -0.02732 z 24 15 -0.07665 z 24 16 -0.05539 z 24 17 0.08913 z 24 18 0.07242 z 24 19 -0.15293 z 24 20 0.01556 z 24 21 0.12408 z 24 22 0.05799 z 24 23 0.12259 Num. of Coriolis couplings larger than 0.100D-02: 804 over 900 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3825.75350 8.62351 0.55389 2 2 3110.74085 5.70135 0.36620 3 3 3080.85342 5.59232 0.35920 4 4 3049.35087 5.47854 0.35189 5 5 3020.40840 5.37504 0.34524 6 6 2663.89528 4.18104 0.26855 7 7 1505.90808 1.33613 0.08582 8 8 1474.32998 1.28068 0.08226 9 9 1407.60965 1.16739 0.07498 10 10 1371.80912 1.10876 0.07122 11 11 1308.85204 1.00933 0.06483 12 12 1261.70606 0.93792 0.06024 13 13 1161.02731 0.79421 0.05101 14 14 1059.25977 0.66108 0.04246 15 15 1045.58628 0.64412 0.04137 16 16 1020.82825 0.61398 0.03944 17 17 867.93020 0.44383 0.02851 18 18 756.77933 0.33743 0.02167 19 19 712.88404 0.29942 0.01923 20 20 384.58991 0.08715 0.00560 21 21 284.50737 0.04769 0.00306 22 22 242.28445 0.03459 0.00222 23 23 206.94046 0.02523 0.00162 24 24 126.14548 0.00938 0.00060 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 2584.85979 62.06538 2.10956 2 1 1 -18.17503 -0.39351 -0.01338 2 2 1 -3.50662 -0.06846 -0.00233 2 2 2 -782.23407 -13.77113 -0.46807 3 1 1 -46.42656 -1.00036 -0.03400 3 2 1 -6.82936 -0.13269 -0.00451 3 2 2 312.43582 5.47390 0.18605 3 3 1 -17.81492 -0.34447 -0.01171 3 3 2 -761.67934 -13.28043 -0.45139 3 3 3 -1065.42012 -18.48691 -0.62836 4 1 1 12.77290 0.27381 0.00931 4 2 2 958.49483 16.70684 0.56785 4 3 1 2.99647 0.05764 0.00196 4 3 2 -253.00686 -4.38875 -0.14917 4 3 3 360.43982 6.22221 0.21149 4 4 1 -2.38106 -0.04557 -0.00155 4 4 2 419.16692 7.23375 0.24587 4 4 3 63.97832 1.09878 0.03735 4 4 4 1447.78817 24.73734 0.84081 5 1 1 4.49997 0.09601 0.00326 5 2 1 4.86341 0.09356 0.00318 5 2 2 276.59440 4.79819 0.16309 5 3 1 9.91686 0.18986 0.00645 5 3 2 227.47733 3.92713 0.13348 5 3 3 657.90853 11.30333 0.38419 5 4 1 -2.40246 -0.04576 -0.00156 5 4 2 -124.72110 -2.14213 -0.07281 5 4 3 -109.83166 -1.87731 -0.06381 5 4 4 109.36348 1.85973 0.06321 5 5 1 5.99838 0.11371 0.00386 5 5 2 246.83640 4.21933 0.14341 5 5 3 301.63254 5.13117 0.17440 5 5 4 -167.55071 -2.83565 -0.09638 5 5 5 1657.31458 27.91518 0.94882 6 1 1 0.44362 0.00889 0.00030 6 2 2 -4.17743 -0.06806 -0.00231 6 3 2 -1.70603 -0.02766 -0.00094 6 3 3 2.36311 0.03813 0.00130 6 4 1 0.10352 0.00185 0.00006 6 4 2 -19.60729 -0.31626 -0.01075 6 4 3 3.04594 0.04889 0.00166 6 4 4 -27.92634 -0.44598 -0.01516 6 5 2 -0.85340 -0.01370 -0.00047 6 5 3 0.50347 0.00804 0.00027 6 5 4 -0.36591 -0.00582 -0.00020 6 5 5 1.11150 0.01758 0.00060 6 6 1 0.40379 0.00675 0.00023 6 6 2 -16.18148 -0.24395 -0.00829 6 6 3 3.68208 0.05524 0.00188 6 6 4 -18.97763 -0.28327 -0.00963 6 6 5 0.63547 0.00944 0.00032 6 6 6 -1618.07143 -22.57410 -0.76728 7 1 1 3.74666 0.05644 0.00192 7 2 1 0.96713 0.01314 0.00045 7 2 2 -3.95119 -0.04840 -0.00165 7 3 1 1.39852 0.01891 0.00064 7 3 2 49.53647 0.60385 0.02052 7 3 3 79.28980 0.96189 0.03269 7 4 1 -0.67151 -0.00903 -0.00031 7 4 2 -18.00256 -0.21833 -0.00742 7 4 3 -16.25274 -0.19616 -0.00667 7 4 4 5.63191 0.06762 0.00230 7 5 1 2.12080 0.02839 0.00096 7 5 2 27.08711 0.32694 0.01111 7 5 3 52.72364 0.63330 0.02153 7 5 4 -11.50260 -0.13746 -0.00467 7 5 5 26.98342 0.32092 0.01091 7 6 2 0.30980 0.00351 0.00012 7 6 3 -0.10664 -0.00120 -0.00004 7 6 4 0.13718 0.00154 0.00005 7 6 5 -0.11498 -0.00128 -0.00004 7 6 6 -0.93103 -0.00977 -0.00033 7 7 1 5.56543 0.05260 0.00179 7 7 2 19.60143 0.16705 0.00568 7 7 3 64.63692 0.54822 0.01863 7 7 4 -9.25196 -0.07807 -0.00265 7 7 5 -135.88455 -1.14114 -0.03879 7 7 6 -0.59975 -0.00473 -0.00016 7 7 7 -82.59018 -0.48974 -0.01665 8 1 1 0.80348 0.01198 0.00041 8 2 1 -0.32968 -0.00443 -0.00015 8 2 2 -112.01301 -1.35758 -0.04614 8 3 1 -0.68837 -0.00921 -0.00031 8 3 2 28.23664 0.34058 0.01158 8 3 3 -36.59472 -0.43926 -0.01493 8 4 1 -0.24335 -0.00324 -0.00011 8 4 2 -34.21251 -0.41054 -0.01395 8 4 3 21.03926 0.25125 0.00854 8 4 4 -3.77688 -0.04487 -0.00153 8 5 1 -0.32622 -0.00432 -0.00015 8 5 2 0.28035 0.00335 0.00011 8 5 3 -14.48295 -0.17213 -0.00585 8 5 4 5.52990 0.06539 0.00222 8 5 5 -0.92961 -0.01094 -0.00037 8 6 2 1.34063 0.01504 0.00051 8 6 3 -0.41755 -0.00466 -0.00016 8 6 4 0.65464 0.00727 0.00025 8 6 5 -0.19738 -0.00218 -0.00007 8 6 6 -1.00559 -0.01044 -0.00035 8 7 1 -1.25457 -0.01173 -0.00040 8 7 2 6.21968 0.05245 0.00178 8 7 3 -30.46010 -0.25562 -0.00869 8 7 4 -39.95327 -0.33357 -0.01134 8 7 5 31.06857 0.25816 0.00877 8 7 6 -0.30135 -0.00235 -0.00008 8 7 7 25.88749 0.15189 0.00516 8 8 1 1.23232 0.01140 0.00039 8 8 2 49.02478 0.40905 0.01390 8 8 3 -49.26824 -0.40910 -0.01391 8 8 4 -162.10753 -1.33918 -0.04552 8 8 5 -25.04103 -0.20588 -0.00700 8 8 6 -2.19265 -0.01693 -0.00058 8 8 7 15.79330 0.09169 0.00312 8 8 8 87.92489 0.50506 0.01717 9 1 1 -31.31940 -0.45615 -0.01550 9 2 1 0.15018 0.00197 0.00007 9 2 2 19.28335 0.22836 0.00776 9 3 1 1.43492 0.01875 0.00064 9 3 2 -6.37912 -0.07518 -0.00256 9 3 3 12.45471 0.14608 0.00497 9 4 1 -0.56434 -0.00734 -0.00025 9 4 2 -4.53624 -0.05319 -0.00181 9 4 3 0.94212 0.01099 0.00037 9 4 4 5.77466 0.06704 0.00228 9 5 1 0.66356 0.00859 0.00029 9 5 2 -3.96335 -0.04625 -0.00157 9 5 3 -5.07513 -0.05894 -0.00200 9 5 4 2.00720 0.02319 0.00079 9 5 5 11.85553 0.13632 0.00463 9 6 3 0.24341 0.00265 0.00009 9 6 4 -0.24169 -0.00262 -0.00009 9 6 5 -0.12038 -0.00130 -0.00004 9 6 6 5.00513 0.05076 0.00173 9 7 1 2.57622 0.02354 0.00080 9 7 2 13.10190 0.10796 0.00367 9 7 3 25.84669 0.21194 0.00720 9 7 4 -4.96360 -0.04049 -0.00138 9 7 5 22.42144 0.18204 0.00619 9 7 7 7.48158 0.04289 0.00146 9 8 1 7.92108 0.07162 0.00243 9 8 2 -1.44346 -0.01177 -0.00040 9 8 3 8.57606 0.06958 0.00237 9 8 4 5.55786 0.04486 0.00152 9 8 5 -26.25320 -0.21091 -0.00717 9 8 7 -7.61967 -0.04322 -0.00147 9 8 8 2.37669 0.01334 0.00045 9 9 1 -91.26328 -0.80626 -0.02740 9 9 2 76.93928 0.61291 0.02083 9 9 3 189.41985 1.50169 0.05104 9 9 4 -34.28906 -0.27044 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-0.00009 24 9 1 -168.73654 -0.44625 -0.01517 24 9 2 85.36194 0.20357 0.00692 24 9 3 136.77139 0.32460 0.01103 24 9 4 -19.88220 -0.04694 -0.00160 24 9 5 -21.00538 -0.04936 -0.00168 24 9 7 2.45646 0.00408 0.00014 24 9 8 -0.86389 -0.00142 -0.00005 24 9 9 -1.50355 -0.00241 -0.00008 24 10 1 269.14390 0.70269 0.02388 24 10 2 47.18760 0.11109 0.00378 24 10 3 -10.64706 -0.02495 -0.00085 24 10 4 5.30867 0.01237 0.00042 24 10 5 149.82815 0.34757 0.01181 24 10 6 -3.79578 -0.00827 -0.00028 24 10 7 -1.82322 -0.00299 -0.00010 24 10 8 2.04048 0.00331 0.00011 24 10 10 3.03952 0.00475 0.00016 24 11 1 -127.88115 -0.32612 -0.01108 24 11 2 -11.01300 -0.02533 -0.00086 24 11 3 -3.45509 -0.00791 -0.00027 24 11 4 -37.21158 -0.08472 -0.00288 24 11 5 16.58236 0.03757 0.00128 24 11 6 12.18816 0.02594 0.00088 24 11 7 -8.48169 -0.01357 -0.00046 24 11 8 -1.65123 -0.00261 -0.00009 24 11 10 -3.86174 -0.00590 -0.00020 24 11 11 0.95947 0.00143 0.00005 24 12 1 95.75949 0.23977 0.00815 24 12 2 -79.00338 -0.17837 -0.00606 24 12 3 58.55077 0.13156 0.00447 24 12 4 -49.66541 -0.11102 -0.00377 24 12 5 56.50461 0.12571 0.00427 24 12 6 20.25621 0.04232 0.00144 24 12 8 -1.79634 -0.00279 -0.00009 24 12 9 -1.50159 -0.00228 -0.00008 24 12 10 5.52114 0.00828 0.00028 24 12 11 -5.78297 -0.00847 -0.00029 24 12 12 5.93919 0.00854 0.00029 24 13 1 -233.13456 -0.55996 -0.01903 24 13 2 -43.71033 -0.09467 -0.00322 24 13 3 -19.36592 -0.04174 -0.00142 24 13 4 80.85189 0.17338 0.00589 24 13 5 100.19336 0.21383 0.00727 24 13 6 -55.27136 -0.11078 -0.00377 24 13 7 -5.16201 -0.00778 -0.00026 24 13 8 8.50374 0.01268 0.00043 24 13 9 3.91233 0.00570 0.00019 24 13 10 5.83499 0.00839 0.00029 24 13 12 -1.60211 -0.00221 -0.00008 24 13 13 -3.91054 -0.00517 -0.00018 24 14 1 232.72444 0.53392 0.01815 24 14 2 -5.96769 -0.01235 -0.00042 24 14 3 119.71654 0.24647 0.00838 24 14 4 50.53975 0.10352 0.00352 24 14 5 -156.14629 -0.31830 -0.01082 24 14 6 -77.76391 -0.14887 -0.00506 24 14 7 6.21326 0.00894 0.00030 24 14 9 -6.47743 -0.00901 -0.00031 24 14 10 -10.99524 -0.01511 -0.00051 24 14 11 -6.27549 -0.00842 -0.00029 24 14 12 -10.31466 -0.01359 -0.00046 24 14 13 -1.99476 -0.00252 -0.00009 24 14 14 -5.24060 -0.00633 -0.00022 24 15 1 90.29698 0.20582 0.00700 24 15 2 1.42649 0.00293 0.00010 24 15 3 21.95127 0.04490 0.00153 24 15 4 25.88576 0.05268 0.00179 24 15 5 -46.64241 -0.09446 -0.00321 24 15 6 -19.50322 -0.03710 -0.00126 24 15 7 0.86361 0.00124 0.00004 24 15 8 1.48305 0.00210 0.00007 24 15 9 -11.23830 -0.01554 -0.00053 24 15 10 9.90533 0.01352 0.00046 24 15 11 3.26680 0.00436 0.00015 24 15 12 -3.28286 -0.00430 -0.00015 24 15 13 5.42703 0.00681 0.00023 24 15 14 -3.96742 -0.00476 -0.00016 24 16 1 152.96995 0.34452 0.01171 24 16 2 3.22142 0.00654 0.00022 24 16 3 -26.12591 -0.05280 -0.00179 24 16 4 -12.11001 -0.02435 -0.00083 24 16 5 -20.79948 -0.04162 -0.00141 24 16 6 -16.33716 -0.03070 -0.00104 24 16 7 1.57856 0.00223 0.00008 24 16 8 -2.20992 -0.00309 -0.00011 24 16 9 -11.00320 -0.01503 -0.00051 24 16 10 12.39672 0.01672 0.00057 24 16 12 3.00287 0.00388 0.00013 24 16 13 -4.47175 -0.00555 -0.00019 24 16 14 2.39874 0.00284 0.00010 24 16 16 6.98728 0.00813 0.00028 24 17 1 -96.13400 -0.19964 -0.00679 24 17 2 -13.61042 -0.02549 -0.00087 24 17 3 -61.73674 -0.11505 -0.00391 24 17 4 -50.44512 -0.09353 -0.00318 24 17 5 126.83352 0.23404 0.00795 24 17 6 -147.62319 -0.25582 -0.00870 24 17 7 1.14954 0.00150 0.00005 24 17 8 -8.24993 -0.01064 -0.00036 24 17 9 9.97657 0.01257 0.00043 24 17 10 3.14210 0.00391 0.00013 24 17 11 -2.49984 -0.00304 -0.00010 24 17 12 6.65329 0.00793 0.00027 24 17 13 3.81971 0.00437 0.00015 24 17 14 -1.18409 -0.00129 -0.00004 24 17 15 -4.18846 -0.00455 -0.00015 24 17 16 4.96616 0.00533 0.00018 24 17 17 4.19588 0.00415 0.00014 24 18 1 -57.92924 -0.11233 -0.00382 24 18 2 -35.06228 -0.06131 -0.00208 24 18 3 -33.71404 -0.05867 -0.00199 24 18 4 94.48686 0.16358 0.00556 24 18 5 115.22547 0.19854 0.00675 24 18 6 35.22355 0.05700 0.00194 24 18 7 5.63456 0.00686 0.00023 24 18 9 10.66214 0.01254 0.00043 24 18 10 7.15867 0.00831 0.00028 24 18 11 6.45213 0.00732 0.00025 24 18 12 -2.18773 -0.00244 -0.00008 24 18 14 -6.15582 -0.00628 -0.00021 24 18 15 5.69266 0.00577 0.00020 24 18 16 4.64432 0.00465 0.00016 24 18 17 -1.20939 -0.00112 -0.00004 24 18 18 -24.12250 -0.02080 -0.00071 24 19 1 -9.85355 -0.01855 -0.00063 24 19 2 16.72982 0.02839 0.00097 24 19 3 1.33503 0.00225 0.00008 24 19 4 -98.95413 -0.16627 -0.00565 24 19 5 -69.08021 -0.11552 -0.00393 24 19 6 -101.46179 -0.15935 -0.00542 24 19 7 -5.02349 -0.00593 -0.00020 24 19 8 -4.72252 -0.00552 -0.00019 24 19 9 -8.13987 -0.00929 -0.00032 24 19 10 -3.64225 -0.00410 -0.00014 24 19 11 8.87557 0.00977 0.00033 24 19 12 6.03295 0.00652 0.00022 24 19 13 -4.06357 -0.00421 -0.00014 24 19 15 -9.57373 -0.00942 -0.00032 24 19 16 -3.68272 -0.00358 -0.00012 24 19 17 -14.01691 -0.01257 -0.00043 24 19 18 -3.78254 -0.00317 -0.00011 24 19 19 14.40045 0.01170 0.00040 24 20 1 104.79278 0.14486 0.00492 24 20 2 18.60429 0.02319 0.00079 24 20 3 -9.19222 -0.01140 -0.00039 24 20 4 10.05138 0.01241 0.00042 24 20 5 -17.99762 -0.02211 -0.00075 24 20 6 8.60237 0.00992 0.00034 24 20 9 -3.27728 -0.00275 -0.00009 24 20 10 1.63017 0.00135 0.00005 24 20 11 3.32860 0.00269 0.00009 24 20 13 -5.79650 -0.00441 -0.00015 24 20 14 -2.11676 -0.00154 -0.00005 24 20 15 -2.45206 -0.00177 -0.00006 24 20 17 7.05692 0.00465 0.00016 24 20 18 14.78429 0.00909 0.00031 24 20 19 -11.54676 -0.00689 -0.00023 24 21 1 536.91711 0.63839 0.02170 24 21 2 7.95013 0.00852 0.00029 24 21 3 24.40999 0.02604 0.00089 24 21 4 27.20607 0.02888 0.00098 24 21 5 -75.27682 -0.07953 -0.00270 24 21 8 -5.89893 -0.00435 -0.00015 24 21 10 -16.75663 -0.01193 -0.00041 24 21 11 12.24951 0.00852 0.00029 24 21 12 -11.18881 -0.00764 -0.00026 24 21 14 -5.48389 -0.00343 -0.00012 24 21 15 -18.85067 -0.01172 -0.00040 24 21 16 -18.40071 -0.01130 -0.00038 24 21 17 4.58452 0.00260 0.00009 24 21 18 -3.61960 -0.00191 -0.00007 24 21 19 -2.88707 -0.00148 -0.00005 24 22 1 -30.57577 -0.03355 -0.00114 24 22 2 -9.83265 -0.00973 -0.00033 24 22 3 -77.73608 -0.07654 -0.00260 24 22 4 -8.97125 -0.00879 -0.00030 24 22 6 -135.88333 -0.12441 -0.00423 24 22 7 3.03829 0.00209 0.00007 24 22 9 -9.81938 -0.00654 -0.00022 24 22 10 16.38854 0.01077 0.00037 24 22 11 7.68935 0.00493 0.00017 24 22 12 5.74753 0.00362 0.00012 24 22 13 2.28932 0.00138 0.00005 24 22 14 11.22418 0.00648 0.00022 24 22 15 4.62850 0.00265 0.00009 24 22 16 8.24775 0.00467 0.00016 24 22 17 -7.81451 -0.00408 -0.00014 24 22 19 5.34861 0.00253 0.00009 24 22 22 6.04763 0.00167 0.00006 24 23 1 120.91911 0.12262 0.00417 24 23 3 -11.93353 -0.01086 -0.00037 24 23 4 -39.70159 -0.03594 -0.00122 24 23 5 48.23702 0.04346 0.00148 24 23 6 -227.94322 -0.19288 -0.00656 24 23 7 6.04929 0.00385 0.00013 24 23 8 -5.57813 -0.00351 -0.00012 24 23 9 7.36385 0.00453 0.00015 24 23 10 -9.64122 -0.00585 -0.00020 24 23 12 2.00566 0.00117 0.00004 24 23 13 19.69632 0.01100 0.00037 24 23 14 2.94077 0.00157 0.00005 24 23 15 -2.13683 -0.00113 -0.00004 24 23 16 9.49477 0.00497 0.00017 24 23 17 20.30732 0.00981 0.00033 24 23 19 17.03390 0.00746 0.00025 24 23 20 8.49621 0.00273 0.00009 24 23 23 -11.06084 -0.00261 -0.00009 24 24 1 -356.88883 -0.28255 -0.00960 24 24 2 52.32619 0.03736 0.00127 24 24 3 126.30194 0.08973 0.00305 24 24 4 -80.57040 -0.05695 -0.00194 24 24 5 -293.42531 -0.20641 -0.00702 24 24 6 116.93123 0.07725 0.00263 24 24 7 5.22837 0.00260 0.00009 24 24 8 -4.59905 -0.00226 -0.00008 24 24 9 -87.23017 -0.04189 -0.00142 24 24 11 -13.24081 -0.00613 -0.00021 24 24 12 -9.52127 -0.00433 -0.00015 24 24 13 -39.72920 -0.01733 -0.00059 24 24 14 60.32296 0.02513 0.00085 24 24 15 -133.73919 -0.05535 -0.00188 24 24 16 -111.97091 -0.04579 -0.00156 24 24 17 -8.36704 -0.00316 -0.00011 24 24 18 26.59166 0.00936 0.00032 24 24 19 22.29212 0.00762 0.00026 24 24 20 19.25962 0.00483 0.00016 Num. of 3rd derivatives larger than 0.371D-04: 2431 over 2600 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 1551.58025 396.85506 7.13798 2 1 1 1 -10.11050 -2.33187 -0.04194 2 2 1 1 0.18678 0.03885 0.00070 2 2 2 1 0.59061 0.11076 0.00199 2 2 2 2 500.47105 84.63117 1.52221 3 1 1 1 -25.71829 -5.90306 -0.10617 3 2 1 1 0.26375 0.05459 0.00098 3 2 2 1 1.60355 0.29927 0.00538 3 2 2 2 -191.90210 -32.29496 -0.58087 3 3 1 1 0.74451 0.15335 0.00276 3 3 2 1 4.15118 0.77100 0.01387 3 3 2 2 231.82724 38.82603 0.69834 3 3 3 1 10.01666 1.85145 0.03330 3 3 3 2 188.04342 31.34154 0.56372 3 3 3 3 671.66358 111.40831 2.00383 4 1 1 1 7.59384 1.73406 0.03119 4 2 1 1 -0.02500 -0.00515 -0.00009 4 2 2 1 -0.74935 -0.13913 -0.00250 4 2 2 2 -126.66123 -21.20640 -0.38143 4 3 1 1 -0.23780 -0.04873 -0.00088 4 3 2 2 98.49540 16.41129 0.29518 4 3 3 1 -1.68380 -0.30963 -0.00557 4 3 3 2 -114.43259 -18.97493 -0.34129 4 3 3 3 -71.72429 -11.83587 -0.21288 4 4 1 1 0.22908 0.04670 0.00084 4 4 2 1 -0.56174 -0.10327 -0.00186 4 4 2 2 337.08171 55.87662 1.00502 4 4 3 1 0.29744 0.05442 0.00098 4 4 3 2 -81.43968 -13.43491 -0.24165 4 4 3 3 60.18472 9.88072 0.17772 4 4 4 1 -1.27139 -0.23140 -0.00416 4 4 4 2 288.08047 47.28033 0.85040 4 4 4 3 0.99599 0.16268 0.00293 4 4 4 4 675.71606 109.80010 1.97491 5 1 1 1 2.24307 0.50977 0.00917 5 2 1 1 0.03679 0.00754 0.00014 5 2 2 1 -0.54485 -0.10068 -0.00181 5 2 2 2 -56.99490 -9.49704 -0.17082 5 3 1 1 0.04320 0.00881 0.00016 5 3 2 2 0.86086 0.14275 0.00257 5 3 3 1 -3.63956 -0.66609 -0.01198 5 3 3 2 -95.45541 -15.75288 -0.28334 5 3 3 3 -205.94617 -33.82337 -0.60836 5 4 1 1 -0.07999 -0.01623 -0.00029 5 4 2 2 35.64466 5.88056 0.10577 5 4 3 3 39.36349 6.43169 0.11568 5 4 4 1 -0.10756 -0.01948 -0.00035 5 4 4 2 -7.06303 -1.15368 -0.02075 5 4 4 3 5.34837 0.86940 0.01564 5 4 4 4 23.31044 3.76980 0.06780 5 5 1 1 0.63204 0.12763 0.00230 5 5 2 1 1.21095 0.22050 0.00397 5 5 2 2 59.06081 9.69734 0.17442 5 5 3 1 2.29676 0.41620 0.00749 5 5 3 2 85.99058 14.05101 0.25273 5 5 3 3 166.91622 27.14307 0.48821 5 5 4 1 -0.59617 -0.10748 -0.00193 5 5 4 2 -32.91939 -5.35151 -0.09625 5 5 4 3 -46.59805 -7.53870 -0.13559 5 5 4 4 19.70384 3.17138 0.05704 5 5 5 1 2.51910 0.45199 0.00813 5 5 5 2 164.36208 26.59229 0.47830 5 5 5 3 221.31245 35.63392 0.64092 5 5 5 4 -104.27507 -16.70346 -0.30043 5 5 5 5 851.33204 135.72318 2.44117 6 1 1 1 0.34977 0.07465 0.00134 6 2 2 2 -5.09896 -0.79792 -0.01435 6 3 1 1 -0.01373 -0.00263 -0.00005 6 3 2 2 1.55420 0.24204 0.00435 6 3 3 1 -0.01357 -0.00233 -0.00004 6 3 3 2 -0.91559 -0.14190 -0.00255 6 3 3 3 0.11734 0.01810 0.00033 6 4 2 2 -3.26982 -0.50661 -0.00911 6 4 3 3 0.37675 0.05781 0.00104 6 4 4 1 0.01974 0.00336 0.00006 6 4 4 2 -8.84825 -1.35731 -0.02441 6 4 4 3 1.22532 0.18706 0.00336 6 4 4 4 -13.93272 -2.11607 -0.03806 6 5 2 2 0.23180 0.03574 0.00064 6 5 3 3 0.27473 0.04196 0.00075 6 5 4 4 -0.25152 -0.03802 -0.00068 6 5 5 2 0.04324 0.00657 0.00012 6 5 5 3 0.14086 0.02130 0.00038 6 5 5 4 -0.07294 -0.01097 -0.00020 6 5 5 5 0.55039 0.08240 0.00148 6 6 1 1 -0.01756 -0.00313 -0.00006 6 6 2 2 0.29856 0.04324 0.00078 6 6 3 2 -0.06147 -0.00886 -0.00016 6 6 3 3 0.23386 0.03354 0.00060 6 6 4 2 0.13679 0.01961 0.00035 6 6 4 3 -0.02177 -0.00311 -0.00006 6 6 4 4 0.41289 0.05861 0.00105 6 6 5 2 -0.04046 -0.00577 -0.00010 6 6 5 3 -0.04360 -0.00619 -0.00011 6 6 5 4 0.02880 0.00407 0.00007 6 6 5 5 0.03375 0.00475 0.00009 6 6 6 1 -0.09729 -0.01446 -0.00026 6 6 6 2 7.47847 1.00218 0.01803 6 6 6 3 -1.67989 -0.22403 -0.00403 6 6 6 4 9.70674 1.28788 0.02316 6 6 6 5 -0.22091 -0.02917 -0.00052 6 6 6 6 738.57480 91.59093 1.64739 7 1 1 1 1.68866 0.27098 0.00487 7 2 1 1 -0.02618 -0.00379 -0.00007 7 2 2 1 -0.13811 -0.01802 -0.00032 7 2 2 2 3.30373 0.38871 0.00699 7 3 1 1 -0.04007 -0.00577 -0.00010 7 3 2 2 -8.05179 -0.94279 -0.01696 7 3 3 1 -0.88720 -0.11465 -0.00206 7 3 3 2 -10.25978 -1.19554 -0.02150 7 3 3 3 -30.45601 -3.53185 -0.06353 7 4 2 2 -5.30901 -0.61845 -0.01112 7 4 3 3 4.62156 0.53320 0.00959 7 4 4 1 -0.03657 -0.00468 -0.00008 7 4 4 2 -5.01015 -0.57785 -0.01039 7 4 4 3 1.43187 0.16435 0.00296 7 4 4 4 -0.37542 -0.04287 -0.00077 7 5 1 1 0.11776 0.01679 0.00030 7 5 2 2 3.73830 0.43341 0.00780 7 5 3 3 11.49958 1.32041 0.02375 7 5 4 4 1.67676 0.19056 0.00343 7 5 5 1 1.00965 0.12791 0.00230 7 5 5 2 14.36659 1.64125 0.02952 7 5 5 3 27.62847 3.14109 0.05650 7 5 5 4 -7.27993 -0.82342 -0.01481 7 5 5 5 24.54184 2.76267 0.04969 7 6 2 2 0.07890 0.00859 0.00015 7 6 3 3 0.06946 0.00749 0.00013 7 6 4 4 0.04065 0.00434 0.00008 7 6 5 5 -0.11684 -0.01235 -0.00022 7 6 6 5 0.02721 0.00270 0.00005 7 6 6 6 -0.10341 -0.00964 -0.00017 7 7 1 1 -2.19900 -0.22139 -0.00398 7 7 2 1 -1.73612 -0.15761 -0.00283 7 7 2 2 -50.50194 -4.13422 -0.07436 7 7 3 1 -3.69442 -0.33378 -0.00600 7 7 3 2 -75.49341 -6.15033 -0.11062 7 7 3 3 -186.47761 -15.11889 -0.27193 7 7 4 1 0.63450 0.05703 0.00103 7 7 4 2 15.77976 1.27896 0.02300 7 7 4 3 35.41471 2.85657 0.05138 7 7 4 4 -20.93691 -1.68013 -0.03022 7 7 5 1 -0.02628 -0.00235 -0.00004 7 7 5 2 -20.15439 -1.62576 -0.02924 7 7 5 3 -13.19804 -1.05950 -0.01906 7 7 5 4 15.48236 1.23650 0.02224 7 7 5 5 -190.87764 -15.17200 -0.27289 7 7 6 2 0.16911 0.01281 0.00023 7 7 6 3 -0.06482 -0.00489 -0.00009 7 7 6 4 0.19269 0.01445 0.00026 7 7 6 5 -0.14677 -0.01096 -0.00020 7 7 7 1 0.10677 0.00674 0.00012 7 7 7 2 1.33593 0.07609 0.00137 7 7 7 3 10.35742 0.58710 0.01056 7 7 7 4 0.91583 0.05165 0.00093 7 7 7 5 -33.64783 -1.88848 -0.03397 7 7 7 6 0.12170 0.00641 0.00012 7 7 7 7 17.86152 0.70785 0.01273 8 1 1 1 1.01571 0.16127 0.00290 8 2 1 1 0.11133 0.01594 0.00029 8 2 2 1 0.02293 0.00296 0.00005 8 2 2 2 22.80791 2.65523 0.04776 8 3 1 1 0.08135 0.01159 0.00021 8 3 2 2 -13.40072 -1.55256 -0.02792 8 3 3 1 0.18034 0.02306 0.00041 8 3 3 2 11.60199 1.33769 0.02406 8 3 3 3 4.85124 0.55665 0.01001 8 4 1 1 -0.09236 -0.01309 -0.00024 8 4 2 2 -26.16404 -3.01574 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1.93935 0.00443 0.00008 24 24 19 9 3.95928 0.00874 0.00016 24 24 19 10 -9.29295 -0.02026 -0.00036 24 24 19 11 7.80864 0.01663 0.00030 24 24 19 12 -2.05613 -0.00430 -0.00008 24 24 19 14 14.37827 0.02754 0.00050 24 24 19 15 1.41811 0.00270 0.00005 24 24 19 17 8.30290 0.01440 0.00026 24 24 19 18 -37.35574 -0.06048 -0.00109 24 24 19 19 22.55003 0.03544 0.00064 24 24 20 7 -2.34259 -0.00393 -0.00007 24 24 20 9 -15.43641 -0.02504 -0.00045 24 24 20 10 16.70697 0.02675 0.00048 24 24 20 11 -10.89384 -0.01704 -0.00031 24 24 20 13 -19.13855 -0.02819 -0.00051 24 24 20 14 15.60063 0.02195 0.00039 24 24 20 15 13.06323 0.01826 0.00033 24 24 20 16 12.79128 0.01767 0.00032 24 24 20 17 -9.99323 -0.01273 -0.00023 24 24 20 18 -8.96867 -0.01067 -0.00019 24 24 20 19 -3.48325 -0.00402 -0.00007 24 24 20 20 10.42273 0.00884 0.00016 24 24 21 1 4.31247 0.00992 0.00018 24 24 21 3 1.28678 0.00266 0.00005 24 24 21 5 2.38718 0.00488 0.00009 24 24 21 8 2.59002 0.00370 0.00007 24 24 21 9 -54.07875 -0.07544 -0.00136 24 24 21 10 73.11146 0.10069 0.00181 24 24 21 11 -37.73424 -0.05076 -0.00091 24 24 21 12 25.17127 0.03325 0.00060 24 24 21 13 -77.74898 -0.09850 -0.00177 24 24 21 14 85.16305 0.10306 0.00185 24 24 21 15 24.22811 0.02913 0.00052 24 24 21 16 39.76880 0.04725 0.00085 24 24 21 17 -38.91616 -0.04263 -0.00077 24 24 21 18 -27.73990 -0.02837 -0.00051 24 24 21 19 3.92289 0.00389 0.00007 24 24 21 20 74.82032 0.05456 0.00098 24 24 21 21 560.08225 0.35127 0.00632 24 24 22 1 -1.93331 -0.00410 -0.00007 24 24 22 5 -1.30483 -0.00246 -0.00004 24 24 22 7 -11.41202 -0.01520 -0.00027 24 24 22 9 -18.39781 -0.02368 -0.00043 24 24 22 10 -3.24900 -0.00413 -0.00007 24 24 22 11 -5.98674 -0.00743 -0.00013 24 24 22 12 -13.02133 -0.01587 -0.00029 24 24 22 13 6.10962 0.00714 0.00013 24 24 22 15 -4.33585 -0.00481 -0.00009 24 24 22 16 7.23928 0.00794 0.00014 24 24 22 17 22.86476 0.02311 0.00042 24 24 22 19 8.31903 0.00762 0.00014 24 24 22 20 -4.53596 -0.00305 -0.00005 24 24 22 21 -84.80815 -0.04908 -0.00088 24 24 22 22 75.44309 0.04029 0.00072 24 24 23 1 1.44526 0.00283 0.00005 24 24 23 6 -2.20454 -0.00361 -0.00006 24 24 23 7 3.39684 0.00418 0.00008 24 24 23 8 2.08949 0.00254 0.00005 24 24 23 9 -5.54793 -0.00660 -0.00012 24 24 23 10 26.57706 0.03122 0.00056 24 24 23 11 -13.24204 -0.01519 -0.00027 24 24 23 12 11.05276 0.01245 0.00022 24 24 23 13 -5.75529 -0.00622 -0.00011 24 24 23 14 16.10689 0.01662 0.00030 24 24 23 15 7.33484 0.00752 0.00014 24 24 23 16 11.52765 0.01168 0.00021 24 24 23 17 33.71999 0.03150 0.00057 24 24 23 18 -3.82199 -0.00333 -0.00006 24 24 23 19 15.44815 0.01308 0.00024 24 24 23 20 6.09558 0.00379 0.00007 24 24 23 21 123.50687 0.06606 0.00119 24 24 23 22 40.90419 0.02019 0.00036 24 24 23 23 200.48080 0.09146 0.00164 24 24 24 1 -4.02540 -0.00616 -0.00011 24 24 24 2 3.05922 0.00422 0.00008 24 24 24 3 4.71401 0.00648 0.00012 24 24 24 5 2.02547 0.00276 0.00005 24 24 24 7 2.20815 0.00212 0.00004 24 24 24 8 -5.83023 -0.00554 -0.00010 24 24 24 9 84.01861 0.07805 0.00140 24 24 24 10 -132.17607 -0.12121 -0.00218 24 24 24 11 33.49113 0.03000 0.00054 24 24 24 12 -35.16369 -0.03092 -0.00056 24 24 24 13 16.13412 0.01361 0.00024 24 24 24 14 -22.57927 -0.01819 -0.00033 24 24 24 15 -13.65598 -0.01093 -0.00020 24 24 24 16 -39.24665 -0.03105 -0.00056 24 24 24 17 -29.27501 -0.02135 -0.00038 24 24 24 18 -21.10566 -0.01438 -0.00026 24 24 24 19 15.60280 0.01031 0.00019 24 24 24 20 -21.56103 -0.01047 -0.00019 24 24 24 21 -112.94829 -0.04717 -0.00085 24 24 24 22 -22.27686 -0.00859 -0.00015 24 24 24 23 -78.46064 -0.02795 -0.00050 24 24 24 24 330.56441 0.09192 0.00165 Num. of 4th derivatives larger than 0.371D-04: 6332 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,804, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.165175D-06 / 2, 2, 0.444521D-06 / 3, 3, 0.609330D-06 / 4, 4, 0.840211D-06 / 5, 5, 0.153531D-05 / 6, 6, 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0.172076D+00 / 12,25,11, -.811301D-01 / 13,25, 1, 0.140870D-02 / 13,25, 2, 0.774241D-01 / 13,25, 3, 0.304170D-01 / 13,25, 4, -.152718D+00 / 13,25, 5, -.253644D-01 / 13,25, 6, 0.172165D+00 / 13,25, 7, 0.241114D-01 / 13,25, 8, -.630701D-02 / 13,25, 9, -.191511D-01 / 13,25,10, 0.517694D-01 / 13,25,11, -.709071D-01 / 13,25,12, -.561580D-01 / 14,25, 1, 0.466147D-01 / 14,25, 2, 0.359304D-01 / 14,25, 3, -.105493D+00 / 14,25, 4, 0.277651D+00 / 14,25, 5, 0.409077D-01 / 14,25, 6, -.173412D+00 / 14,25, 7, 0.136016D+00 / 14,25, 8, -.235391D+00 / 14,25, 9, -.159122D-01 / 14,25,10, 0.220991D+00 / 14,25,11, 0.440727D+00 / 14,25,12, 0.550228D-01 / 14,25,13, -.888303D-01 / 15,25, 1, 0.981687D-01 / 15,25, 2, -.169564D+00 / 15,25, 3, 0.917872D-01 / 15,25, 4, -.363150D+00 / 15,25, 5, -.175532D-01 / 15,25, 6, 0.795992D-01 / 15,25, 7, -.228849D+00 / 15,25, 8, -.268006D+00 / 15,25, 9, 0.517026D-01 / 15,25,10, -.306003D-01 / 15,25,11, 0.194478D+00 / 15,25,12, 0.639352D-01 / 15,25,13, -.131518D+00 / 15,25,14, 0.183712D+00 / 16,25, 1, -.422492D-01 / 16,25, 2, 0.113021D+00 / 16,25, 3, -.944817D-01 / 16,25, 4, 0.244465D+00 / 16,25, 5, -.346215D-01 / 16,25, 6, -.505829D-01 / 16,25, 7, 0.105691D+00 / 16,25, 8, 0.106662D+00 / 16,25, 9, 0.141404D+00 / 16,25,10, 0.957171D-01 / 16,25,11, -.122915D+00 / 16,25,12, -.754601D-02 / 16,25,13, -.188776D-01 / 16,25,14, -.118819D+00 / 16,25,15, -.404204D-01 / 17,25, 1, 0.180142D-02 / 17,25, 2, -.688059D-02 / 17,25, 3, -.239753D-01 / 17,25, 4, -.247163D-01 / 17,25, 5, -.529749D-01 / 17,25, 6, 0.282619D-01 / 17,25, 7, 0.399463D-01 / 17,25, 8, -.135697D-01 / 17,25, 9, 0.958475D-02 / 17,25,10, -.880287D-01 / 17,25,11, 0.159218D+00 / 17,25,12, 0.120521D+00 / 17,25,13, 0.628217D+00 / 17,25,14, 0.112566D+00 / 17,25,15, -.315565D+00 / 17,25,16, -.274750D+00 / 18,25, 1, -.403594D-02 / 18,25, 2, 0.345070D-01 / 18,25, 3, -.110927D+00 / 18,25, 4, -.351105D-01 / 18,25, 5, -.478392D-01 / 18,25, 7, -.205158D-01 / 18,25, 8, 0.336601D-01 / 18,25, 9, -.607624D-01 / 18,25,10, 0.207134D-01 / 18,25,11, 0.507681D-01 / 18,25,12, 0.492380D-01 / 18,25,13, 0.385844D+00 / 18,25,14, 0.805758D-01 / 18,25,15, 0.331496D+00 / 18,25,16, 0.583486D+00 / 18,25,17, 0.818416D-01 / 19,25, 1, 0.541199D-01 / 19,25, 2, 0.178537D+00 / 19,25, 3, 0.377178D-01 / 19,25, 4, -.279099D-01 / 19,25, 5, -.123854D-01 / 19,25, 6, -.203749D+00 / 19,25, 7, 0.767000D-01 / 19,25, 8, -.344564D+00 / 19,25, 9, -.442314D-01 / 19,25,10, -.512775D-01 / 19,25,11, -.200494D+00 / 19,25,12, -.158931D+00 / 19,25,13, 0.699829D-01 / 19,25,14, 0.428335D-01 / 19,25,15, -.155159D-01 / 19,25,16, 0.384862D-02 / 19,25,17, -.112965D-02 / 19,25,18, -.386434D-02 / 20,25, 1, -.153329D-01 / 20,25, 2, 0.147584D-01 / 20,25, 3, -.550039D-01 / 20,25, 4, -.150572D-01 / 20,25, 5, -.107117D-01 / 20,25, 6, 0.824528D-02 / 20,25, 7, -.469871D-01 / 20,25, 8, -.356275D-02 / 20,25, 9, -.426416D-01 / 20,25,10, 0.834699D-02 / 20,25,11, -.128670D-01 / 20,25,12, 0.463849D-01 / 20,25,13, 0.914571D-01 / 20,25,14, 0.113179D+00 / 20,25,15, 0.328725D+00 / 20,25,16, 0.370472D+00 / 20,25,17, 0.508766D-01 / 20,25,18, 0.151353D-01 / 21,25, 1, -.675339D-02 / 21,25, 3, 0.225787D-01 / 21,25, 4, 0.789433D-02 / 21,25, 5, 0.449280D-01 / 21,25, 6, -.778572D-01 / 21,25, 7, 0.740558D-02 / 21,25, 8, -.111447D+00 / 21,25, 9, 0.242859D-02 / 21,25,10, 0.575760D-01 / 21,25,11, -.288981D-01 / 21,25,12, 0.533700D-01 / 21,25,13, -.492925D+00 / 21,25,14, -.301313D+00 / 21,25,15, 0.115431D+00 / 21,25,16, 0.143098D+00 / 21,25,17, 0.331032D-01 / 21,25,18, 0.281799D-01 / 21,25,19, -.205635D-02 / 21,25,20, 0.147486D-02 / 22,25, 1, -.585192D-01 / 22,25, 2, -.220469D-01 / 22,25, 3, 0.323745D-01 / 22,25, 4, -.346580D-02 / 22,25, 5, 0.175663D-01 / 22,25, 6, 0.476331D-01 / 22,25, 7, -.559011D-01 / 22,25, 8, -.114384D-01 / 22,25, 9, 0.143236D-01 / 22,25,10, -.175557D-01 / 22,25,11, -.172929D+00 / 22,25,12, 0.947843D-01 / 22,25,13, -.222175D+00 / 22,25,14, 0.315759D+00 / 22,25,15, 0.153428D+00 / 22,25,16, -.382882D+00 / 22,25,17, 0.160263D-01 / 22,25,18, -.299105D-01 / 22,25,19, -.203108D-02 / 23,25, 1, -.727616D-01 / 23,25, 2, -.109942D-01 / 23,25, 3, -.248601D-02 / 23,25, 4, -.125599D-01 / 23,25, 5, -.833617D-02 / 23,25, 6, -.157223D-01 / 23,25, 7, -.318393D-01 / 23,25, 8, -.217619D+00 / 23,25, 9, -.984333D-01 / 23,25,10, 0.226186D-01 / 23,25,11, 0.200852D-01 / 23,25,12, 0.410718D+00 / 23,25,13, 0.553811D-01 / 23,25,14, -.166296D+00 / 23,25,15, 0.722693D-01 / 23,25,16, -.158758D+00 / 23,25,17, -.396045D-01 / 23,25,18, -.236304D-01 / 23,25,19, -.296872D-02 / 23,25,21, 0.173065D-02 / 24,25, 1, 0.376426D-01 / 24,25, 2, 0.804220D-01 / 24,25, 3, -.748427D-01 / 24,25, 4, 0.364894D+00 / 24,25, 5, 0.339368D-01 / 24,25, 6, 0.101088D-01 / 24,25, 7, 0.178089D-01 / 24,25, 8, 0.586083D-01 / 24,25, 9, -.111412D+00 / 24,25,10, -.743065D-01 / 24,25,11, -.181542D+00 / 24,25,12, 0.189517D+00 / 24,25,13, -.680328D-01 / 24,25,14, 0.117416D+00 / 24,25,15, -.224946D+00 / 24,25,16, 0.141598D+00 / 24,25,17, -.122462D-01 / 24,25,18, -.621534D-02 / 24,25,20, 0.157767D-02 / 24,25,21, 0.140580D-02 / 24,25,22, 0.547349D-02 / 24,25,23, 0.403371D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -1.76728 0.19615 -1.27879 -0.34432 -0.80472 -0.55575 Q( 2) 0.97524 -0.06364 0.78049 -0.11486 -0.64900 0.20389 Q( 3) 0.45592 -0.02494 0.04068 0.23717 1.56288 0.47255 Q( 4) -2.82458 0.15422 -1.81320 -0.05407 -0.75082 -1.10913 Q( 5) -2.95326 0.20867 -2.22038 0.14647 0.54498 -0.96585 Q( 6) 2.69472 0.02859 1.91887 -0.04811 1.22257 0.77831 Q( 7) 0.02356 0.35656 0.72605 0.02189 0.21888 -1.37108 Q( 8) 0.13424 -0.50181 -1.61828 0.09817 -0.35209 2.08171 Q( 9) -0.02116 1.75822 -1.15237 -1.10335 -0.24471 -1.79391 Q( 10) 0.57064 0.03498 -0.45011 2.04350 0.24660 0.59147 Q( 11) -0.13216 -0.24763 0.36901 2.40153 -1.43720 -0.76065 Q( 12) -0.25816 -0.72789 0.41169 0.40694 0.67805 0.93421 Q( 13) -1.39837 0.81077 -0.31377 -1.73285 -0.25845 -2.45234 Q( 14) -0.48135 -1.11051 2.20737 -1.60798 -1.66298 1.07501 Q( 15) 2.67618 4.77177 -2.57998 0.23965 -0.86041 -0.01705 Q( 16) -5.26777 -0.26123 -4.91136 0.34408 0.62499 -9.63656 Q( 17) 0.04064 2.26820 0.53218 -0.72270 0.27378 0.13964 Q( 18) 1.84139 -2.99491 2.52375 -0.48185 -0.45779 4.06520 Q( 19) 2.10867 -2.64136 3.12403 -0.76467 -0.01045 4.88735 Q( 20) -0.55881 1.02628 25.71631 0.02960 0.23727 25.54543 Q( 21) 0.54537 0.14166 -6.62316 -0.83144 0.81352 -4.58904 Q( 22) 1.07655 -0.78892 -7.23822 0.32537 -0.77661 -7.43427 Q( 23) -0.47231 -0.08671 5.54744 0.74162 -0.82198 3.21219 Q( 24) 0.02006 0.02609 0.19503 -0.13708 -0.12922 0.11643 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00147 0.00002 0.00002 Q( 2) 0.00044 -0.00002 -0.00001 Q( 3) 0.00085 -0.00004 -0.00003 Q( 4) 0.00090 -0.00001 -0.00001 Q( 5) 0.00129 -0.00003 -0.00003 Q( 6) 0.00220 -0.00000 -0.00000 Q( 7) 0.00199 -0.00003 -0.00011 Q( 8) 0.00180 -0.00001 -0.00007 Q( 9) -0.00037 0.00005 0.00015 Q( 10) 0.00018 0.00004 0.00006 Q( 11) 0.00132 0.00003 0.00001 Q( 12) 0.00130 0.00004 0.00010 Q( 13) 0.00056 0.00005 0.00000 Q( 14) -0.00585 0.00010 0.00009 Q( 15) 0.00271 0.00025 -0.00003 Q( 16) 0.00849 0.00019 0.00044 Q( 17) 0.00071 0.00010 0.00008 Q( 18) 0.00075 0.00019 0.00021 Q( 19) 0.00058 0.00020 0.00021 Q( 20) -0.00223 0.00010 0.00011 Q( 21) -0.00148 -0.00000 -0.00001 Q( 22) -0.01690 -0.00001 0.00004 Q( 23) -0.00272 -0.00003 0.00003 Q( 24) 0.02184 0.00000 -0.00010 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 44.11573 0.57852 0.63918 Q( 2) 13.17019 -0.61768 -0.35255 Q( 3) 25.42821 -1.25716 -0.97970 Q( 4) 26.98112 -0.21890 -0.25498 Q( 5) 38.76485 -0.84588 -0.79625 Q( 6) 65.95649 -0.06671 -0.09418 Q( 7) 59.79990 -0.75913 -3.15485 Q( 8) 54.11126 -0.16733 -2.14214 Q( 9) -10.96980 1.62693 4.58535 Q( 10) 5.41895 1.33647 1.66185 Q( 11) 39.53236 0.84691 0.24144 Q( 12) 39.07012 1.12665 3.07786 Q( 13) 16.92875 1.43932 0.00861 Q( 14) -175.29505 2.84943 2.80850 Q( 15) 81.13001 7.37526 -0.77128 Q( 16) 254.56164 5.68548 13.26472 Q( 17) 21.40513 2.87027 2.34220 Q( 18) 22.39533 5.80980 6.18337 Q( 19) 17.29896 5.99731 6.18109 Q( 20) -66.78190 3.05457 3.16338 Q( 21) -44.50461 -0.04886 -0.18838 Q( 22) -506.57745 -0.29559 1.29630 Q( 23) -81.53098 -0.78170 0.88653 Q( 24) 654.82007 0.03768 -3.05199 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1256502432D-04 -0.3766899526D+00 TauP bbaa 0.1585689242D-06 0.4753776756D-02 TauP bbbb -0.6012766552D-07 -0.1802582064D-02 TauP ccaa 0.1485005143D-06 0.4451933420D-02 TauP ccbb -0.5254688750D-07 -0.1575316056D-02 TauP cccc -0.4626629702D-07 -0.1387028691D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9925706674 | [2B-A-C]/[A-C] Delta : 0.0037146663 | [B-C]/[A-C] Sigma : 537.3950515376 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.1329924532D-07 0.3987013443D-03 DELTA K : 0.3231485208D-05 0.9687748936D-01 DELTA JK : -0.1035283737D-06 -0.3103702563D-02 delta J : 0.8663355316D-09 0.2597208585D-04 delta K : 0.4154476013D-07 0.1245480576D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.891915191 0.891915191 26738.94474 b 0.078436057 0.078436144 2351.45644 c 0.075402986 0.075402899 2260.52204 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1325861446D-07 0.3974832618D-03 DJK -0.1032845886D-06 -0.3096394067D-02 DK 0.3231282054D-05 0.9687139895D-01 dJ 0.8663355316D-09 0.2597208585D-04 R5 0.1062443386D-08 0.3185125143D-04 R6 -0.2031543032D-10 -0.6090412791D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1326059148D-07 0.3975425315D-03 D JK : -0.1032964507D-06 -0.3096749686D-02 D K : 0.3231291939D-05 0.9687169530D-01 d 1 : -0.8663355316D-09 -0.2597208585D-04 d 2 : -0.1932691788D-10 -0.5794064217D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.891915191 0.891915191 26738.94475 b 0.078436057 0.078436061 2351.45395 c 0.075402986 0.075402982 2260.52453 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1503191638D-07 0.4506455160D-03 DJK -0.1093482949D-06 -0.3278179410D-02 DK 0.3235572458D-05 0.9700002204D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1325861446D-07 0.3974832618D-03 DJK -0.1032845886D-06 -0.3096394067D-02 DK 0.3231282054D-05 0.9687139895D-01 dJ 0.8663355316D-09 0.2597208585D-04 R5 0.1062443386D-08 0.3185125143D-04 R6 -0.2031543032D-10 -0.6090412791D-06 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.8919152 A00= 0.8819878 A0= 0.8819878 Be= 0.0784361 B00= 0.0778427 B0= 0.0778427 Ce= 0.0754030 C00= 0.0748267 C0= 0.0748267 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 26738.945 A00= 26441.330 A0= 26441.330 Be= 2351.454 B00= 2333.666 B0= 2333.666 Ce= 2260.525 C00= 2243.248 C0= 2243.247 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.5542366165D-11 0.1661559576D+00 Phi aab -0.1485665080D-11 -0.4453911861D-01 Phi aac -0.5261254279D-12 -0.1577284352D-01 Phi abb -0.2427561304D-13 -0.7277645701D-03 Phi abc -0.9393678802D-13 -0.2816154058D-02 Phi acc -0.1267802360D-13 -0.3800775858D-03 Phi bbb 0.4096332705D-14 0.1228049650D-03 Phi bbc 0.4143200452D-14 0.1242100247D-03 Phi bcc 0.3061188554D-14 0.9177212411D-04 Phi ccc 0.1381236413D-14 0.4140842595D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9925706674 | [2B-A-C]/[A-C] Delta : 0.0037146663 | [B-C]/[A-C] Sigma : 537.3950515376 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.2738784559D-14 0.8210669549D-04 Phi K : 0.7704977739D-11 0.2309894215D+00 Phi JK : 0.2790449742D-13 0.8365557870D-03 Phi KJ : -0.2193254855D-11 -0.6575212641D-01 phi j : 0.6787740728D-15 0.2034913477D-04 phi k : 0.3015756463D-10 0.9041010426D+00 phi jk : 0.7329881538D-13 0.2197443203D-02 rho : 0.9885124391D-12 mu : -0.4219311063D-15 nu : 0.1441917642D-17 lambda : -0.9138037538D-17 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.2621427013D-14 0.7858840476D-04 H K : 0.7503298478D-11 0.2249432294D+00 H JK : -0.5782532631D-13 -0.1733559671D-02 H KJ : -0.1905728413D-11 -0.5713230052D-01 h 1 : 0.6687216474D-15 0.2004777064D-04 h 2 : 0.5867877315D-16 0.1759145363D-05 h 3 : 0.1005242539D-16 0.3013641318D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015735 0.015735 0.067296 2 0.019352 0.019352 0.101788 3 0.019540 0.019540 0.103773 4 0.019742 0.019742 0.105928 5 0.019931 0.019931 0.107968 6 0.022598 0.022598 0.138800 7 0.039976 0.040032 0.434339 8 0.040832 0.040898 0.453144 9 0.042767 0.042863 0.497120 10 0.043883 0.044001 0.523405 11 0.045994 0.046161 0.574969 12 0.047713 0.047930 0.618741 13 0.051850 0.052234 0.730702 14 0.056832 0.057521 0.877850 15 0.057575 0.058321 0.900960 16 0.058971 0.059833 0.945192 17 0.069360 0.071497 1.307542 18 0.079547 0.083784 1.719835 19 0.084445 0.090039 1.938151 20 0.156530 0.214530 6.659315 21 0.211593 0.355194 12.168534 22 0.248467 0.472374 16.779315 23 0.290903 0.630237 23.000352 24 0.477224 1.616035 61.898759 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.042467 0.093281 2 0.004702 0.001419 3 0.002570 -0.002707 4 -0.016694 -0.012355 5 -0.018275 -0.004942 6 -0.030851 -0.095025 7 -0.003700 -0.003570 8 0.004898 0.004117 9 -0.018133 -0.014886 10 0.016915 0.025503 11 -0.006421 -0.005880 12 0.010458 0.017916 13 -0.028026 -0.032477 14 0.005754 -0.008557 15 0.014913 0.041095 16 -0.039099 -0.011208 17 -0.011697 -0.016278 18 0.020613 0.015422 19 0.018100 0.015813 20 0.081051 0.062620 21 -0.106217 -0.171522 22 0.006291 0.021770 23 0.034111 0.047039 24 0.013059 0.027789 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040357 0.047148 Y(1) (Angs) 0.040807 0.049653 Z(1) (Angs) 0.051796 0.088557 X(2) (Angs) 0.037317 0.038854 Y(2) (Angs) 0.049141 0.063603 Z(2) (Angs) 0.053266 0.090544 X(3) (Angs) 0.027932 0.033955 Y(3) (Angs) 0.017056 0.023257 Z(3) (Angs) 0.020047 0.035467 X(4) (Angs) 0.169965 0.215643 Y(4) (Angs) 0.216298 0.312044 Z(4) (Angs) 0.152235 0.214699 X(5) (Angs) 0.123916 0.131704 Y(5) (Angs) 0.119548 0.133100 Z(5) (Angs) 0.103280 0.140122 X(6) (Angs) 0.123588 0.131321 Y(6) (Angs) 0.113276 0.122529 Z(6) (Angs) 0.111433 0.149692 X(7) (Angs) 0.038799 0.044053 Y(7) (Angs) 0.034008 0.045552 Z(7) (Angs) 0.044315 0.079300 X(8) (Angs) 0.150931 0.184953 Y(8) (Angs) 0.198218 0.261114 Z(8) (Angs) 0.138907 0.199593 X(9) (Angs) 0.126510 0.148535 Y(9) (Angs) 0.121116 0.145641 Z(9) (Angs) 0.111433 0.162686 X(10) (Angs) 0.125887 0.149480 Y(10) (Angs) 0.110510 0.124342 Z(10) (Angs) 0.120788 0.176594 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.077407 1.082603 1.085771 Y(1) (Angs) -0.487616 -0.490245 -0.489248 Z(1) (Angs) -0.056886 -0.057896 -0.057760 X(2) (Angs) 0.010186 0.009882 0.009596 Y(2) (Angs) 0.593326 0.596712 0.595733 Z(2) (Angs) 0.072779 0.075525 0.076982 X(3) (Angs) -1.702515 -1.708786 -1.708108 Y(3) (Angs) -0.064027 -0.065329 -0.065840 Z(3) (Angs) -0.045604 -0.045679 -0.045151 X(4) (Angs) -1.676575 -1.699084 -1.708277 Y(4) (Angs) -0.781357 -0.762796 -0.737983 Z(4) (Angs) 1.091010 1.084153 1.060251 X(5) (Angs) 0.132432 0.131984 0.128153 Y(5) (Angs) 1.146533 1.149991 1.143642 Z(5) (Angs) 1.003333 1.013624 1.016666 X(6) (Angs) 0.083886 0.086339 0.088226 Y(6) (Angs) 1.307411 1.319457 1.321309 Z(6) (Angs) -0.750886 -0.749024 -0.742128 X(7) (Angs) 2.393971 2.401512 2.397303 Y(7) (Angs) 0.049182 0.052759 0.054612 Z(7) (Angs) 0.055834 0.054535 0.052776 X(8) (Angs) 2.593982 2.627611 2.636364 Y(8) (Angs) 0.560624 0.517689 0.477536 Z(8) (Angs) -0.735726 -0.732167 -0.723704 X(9) (Angs) 0.947796 0.952479 0.960543 Y(9) (Angs) -1.035633 -1.040400 -1.035719 Z(9) (Angs) -0.995883 -1.003672 -1.000033 X(10) (Angs) 0.984944 0.988165 0.993436 Y(10) (Angs) -1.205630 -1.216463 -1.214728 Z(10) (Angs) 0.759537 0.760786 0.754847 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.524536 0.000000 3 S 2.812031 1.838334 0.000000 4 H 2.998060 2.402439 1.344295 0.000000 5 H 2.165060 1.089455 2.435724 2.645175 0.000000 6 H 2.165835 1.092600 2.359977 3.294656 1.762249 7 O 1.426253 2.445160 4.099305 4.281440 2.686353 8 H 1.964594 2.707536 4.396174 4.834825 3.070317 9 H 1.094914 2.162096 2.978456 3.362603 3.069777 10 H 1.091164 2.158247 3.028852 2.715431 2.513739 6 7 8 9 10 6 H 0.000000 7 O 2.751441 0.000000 8 H 2.618874 0.963403 0.000000 9 H 2.509227 2.091495 2.307736 0.000000 10 H 3.067353 2.013729 2.818593 1.764023 0.000000 Interatomic angles: C1-C2-S3=113.1523 C1-C2-H4= 96.9979 C1-S3-H4= 84.4874 C2-S3-H4= 96.7988 C1-C2-H5=110.7403 C1-H5-S3= 75.0958 S3-C2-H5=109.945 C1-H5-H4= 76.3857 H4-C2-H5= 90.4195 H4-S3-H5= 83.4859 C1-C2-H6=110.6134 C1-H6-S3= 76.6937 S3-C2-H6=104.3592 H4-C1-H6= 77.4384 H4-C2-H6=137.8031 H4-S3-H6=123.2415 C1-H5-H6= 66.0126 H5-C2-H6=107.7261 S3-H6-H5= 70.7501 H4-H5-H6= 94.6283 C2-C1-O7=111.8769 S3-C1-O7=148.8195 S3-C2-O7=145.9196 H4-C1-O7=148.7109 H4-C2-O7=124.0613 H5-C1-O7= 94.5955 H5-C2-O7= 90.546 S3-H5-O7=106.2185 H4-H5-O7=106.8406 H6-C1-O7= 97.8649 H6-C2-O7= 94.2701 S3-H6-O7=106.3894 H6-H5-O7= 73.105 C2-C1-H8=101.0383 S3-C1-H8=133.1689 S3-C2-H8=149.9435 H4-C1-H8=153.3398 H4-C2-H8=142.1544 H5-C1-H8= 95.9358 H5-C2-H8= 98.8653 H6-C1-H8= 78.5319 C2-H6-H8= 82.7569 S3-H6-H8=123.9228 H5-H6-H8= 86.6636 C1-O7-H8=109.0571 C2-O7-H8= 95.1609 H5-O7-H8=104.3425 H6-H8-O7= 87.5442 C2-C1-H9=110.1789 S3-C1-H9= 87.8114 S3-C2-H9= 95.8996 H4-C1-H9= 99.8216 H4-C2-H9= 94.7526 H4-S3-H9= 94.5035 H5-C1-H9=138.2513 H5-C2-H9=139.1209 H5-S3-H9= 68.2336 H6-C1-H9= 94.9173 H6-C2-H9= 95.1949 S3-H6-H9= 75.3543 H5-H6-H9= 90.1412 O7-C1-H9=111.4338 C2-H9-O7= 70.1552 S3-H9-O7=106.5971 H5-O7-H9= 78.8795 H6-H9-O7= 72.8208 H8-C1-H9= 93.5606 C2-H9-H8= 74.4836 S3-H9-H8=111.9092 H6-H9-H8= 65.7135 H8-O7-H9= 90.3291 C2-C1-H10=110.0966 S3-C1-H10= 90.7076 S3-C2-H10= 98.234 C1-H10-H4= 94.1046 H4-C2-H10= 72.8598 S3-H4-H10= 89.9471 H5-C1-H10= 95.3526 H5-C2-H10= 95.7842 S3-H5-H10= 75.4437 H4-H5-H10= 63.4592 H6-C1-H10=138.2662 H6-C2-H10=138.9536 H6-H5-H10= 89.8981 O7-C1-H10=105.4708 C2-H10-O7= 71.6651 H4-H10-O7=129.1325 H5-H10-O7= 71.8273 H6-O7-H10= 78.4598 H8-C1-H10=132.4579 H8-C2-H10= 69.7541 H4-H10-H8=121.7612 H5-H10-H8= 70.0433 H6-H8-H10= 68.5683 H8-O7-H10=139.746 H9-C1-H10=107.595 C2-H10-H9= 66.0157 S3-H9-H10= 74.4952 H4-H10-H9= 94.9207 H5-H10-H9= 89.9539 H6-H9-H10= 90.0043 O7-H10-H9= 66.8548 H8-H9-H10= 86.5288 Dihedral angles: H4-S3-C2-C1= 66.33 H5-C2-S3-C1=-124.4 H5-C2-H4-C1=-110.96 H4-S3-H5-C1= 88.43 H5-C2-S3-H4= -58.06 H6-C2-S3-C1= 120.31 H6-C2-H4-C1= 131.56 H4-S3-H6-C1= 42.94 H6-C2-S3-H4=-173.35 H6-C2-H5-C1=-121.08 S3-H6-H5-C1= 83.62 H6-C2-H5-S3= 113.14 H6-H5-H4-C1= 63.94 H6-C2-H5-H4= 141.27 H5-H6-S3-H4= -25.92 O7-C1-C2-S3=-179.25 O7-C1-C2-H4=-148.41 O7-C1-S3-H4=-112.64 O7-C2-S3-H4= 65.61 O7-C1-C2-H5= -55.29 O7-C1-H5-S3= 166.62 O7-C2-H5-S3=-152.2 O7-C1-H5-H4=-162.09 O7-C2-H5-H4=-124.07 O7-H5-S3-H4= 95.76 O7-C1-C2-H6= 64.07 O7-C1-H6-S3=-163.72 O7-C2-H6-S3= 151.22 O7-H6-S3-H4= 34.31 O7-C1-H5-H6= 96.45 O7-C2-H6-H5= -91.94 O7-H5-H6-S3= 116.95 H8-C1-C2-S3= 154.19 H8-C1-C2-H4=-174.96 H8-C1-S3-H4=-149.84 H8-C2-S3-H4= 104.58 H8-C1-C2-H5= -81.84 H8-C1-H5-S3= 138.92 H8-C2-H5-S3=-171.3 H8-C1-H5-H4= 170.21 H8-C2-H5-H4=-143.17 H8-C1-C2-H6= 37.51 H8-C1-H6-S3= 176.46 H8-H6-C2-S3=-148.87 H8-H6-C2-H4=-154.36 H8-H6-S3-H4= 46.07 H8-C1-H5-H6= 68.75 H8-H6-C2-H5= 94.29 H8-H6-H5-S3=-127.77 H8-H6-H5-H4=-117.03 H8-O7-C1-C2= -71.19 H8-O7-C1-S3= -72.05 H8-O7-C2-S3= 117.29 H8-O7-C1-H4=-124.53 H8-O7-C2-H4= 154.94 H8-O7-C1-H5= -94.02 H8-O7-C2-H5=-114.19 H8-O7-H5-S3= 89.83 H8-O7-H5-H4= 121.49 H8-O7-C1-H6= -45.8 H8-O7-C2-H6= -6.37 O7-H8-H6-S3= -34. O7-H8-H6-H5= 30.07 H9-C1-C2-S3= 56.2 H9-C1-C2-H4= 87.04 H9-C1-S3-H4= 117.33 H9-C2-S3-H4= 89.73 H9-C1-C2-H5=-179.84 H9-C1-H5-S3= 36.78 H9-C2-H5-S3=-125.9 H9-C1-H5-H4= 68.07 H9-C2-H5-H4= -97.76 H9-S3-H5-H4= -97.51 H9-C1-C2-H6= -60.48 H9-C1-H6-S3= 83.82 H9-C2-H6-S3= 97.46 H9-H6-S3-H4= 69.47 H9-C1-H5-H6= -33.39 H9-C2-H6-H5=-145.7 H9-H6-H5-S3= -74.41 H9-H6-H5-H4= -63.67 H9-C1-O7-C2= 123.85 O7-H9-C2-S3=-163.47 O7-H9-C2-H4=-129.58 O7-H9-S3-H4= -78.89 H9-C1-O7-H5= 146.68 O7-H9-C2-H5= -33.42 H9-O7-H5-S3= 2.36 H9-O7-H5-H4= 34.02 H9-C1-O7-H6= 98.46 O7-H9-C2-H6= 91.48 O7-H9-H6-S3=-130.46 O7-H9-H6-H5= -60.43 H9-C1-H8-C2= 111.36 H8-H9-C2-S3= 171.01 H8-H9-C2-H4=-155.1 H8-H9-S3-H4=-104.44 H8-H9-C2-H5= -58.95 H8-H9-S3-H5= -23.3 H9-C1-H8-H6= 94.3 H8-H9-C2-H6= 65.96 H8-H9-H6-S3=-155.78 H8-H9-H6-H5= -85.74 H9-C1-O7-H8= 52.66 H8-O7-H9-C2= -95.99 H8-O7-H9-S3=-106.49 H8-O7-H9-H6= -69. H10-C1-C2-S3= -62.32 H10-C1-C2-H4= -31.47 S3-H4-H10-C1= 10.08 H10-C2-S3-H4= 41.19 H10-C1-C2-H5= 61.64 H10-C1-H5-S3= -87.34 H10-C2-H5-S3=-100.95 H10-C1-H5-H4= -56.05 H10-C2-H5-H4= -72.81 H10-H5-S3-H4= 61.94 H10-C1-C2-H6=-179. H10-C1-H6-S3= -39.7 H10-C2-H6-S3= 121.27 H6-C1-H10-H4= 26.65 H10-H4-S3-H6= -34.76 H10-C1-H5-H6=-157.51 H10-C2-H6-H5=-121.89 H10-H5-H6-S3= 74.1 H10-C1-O7-C2=-119.69 O7-H10-C2-S3= 162.76 O7-C1-H10-H4= 148.23 O7-H10-C2-H4=-174.72 O7-H10-H4-S3= 37.68 H10-C1-O7-H5= -96.85 O7-H10-C2-H5= -86.07 O7-H10-H5-S3= 131.38 O7-H10-H5-H4= 161.25 H10-C1-O7-H6=-145.07 O7-H10-C2-H6= 39.55 H10-O7-H6-S3= -1.24 H6-O7-H10-H4= -15.51 O7-H10-H5-H6= 66.03 H10-C1-H8-C2=-130.77 H8-C1-H10-H4= 155.03 H8-H10-H4-S3= 24.87 H8-H10-H5-S3= 118.01 H8-H10-H5-H4= 147.88 H10-C1-H8-H6=-147.83 H10-C2-H6-H8= -27.6 H10-H8-H6-S3= -13.55 H6-H8-H10-H4= -2.06 H10-H5-H6-H8= -53.67 H10-C1-O7-H8= 169.12 H8-O7-H10-C2= -52.89 H8-O7-H10-H4= -58.64 H8-O7-H10-H5= -79.81 H10-O7-H8-H6= 44.78 H10-C1-H9-C2= 120.04 H10-C1-H9-S3= 90.05 H9-H10-C2-S3= 90.57 H9-C1-H10-H4= -92.73 H9-H10-C2-H4= 113.08 H9-H10-H4-S3= -26.31 H9-H10-C2-H5=-158.26 H9-H10-H5-S3= 65.8 H9-H10-H5-H4= 95.67 H10-C1-H9-H6= 144.39 H9-H10-C2-H6= -32.65 H10-H9-H6-S3= -69.59 H6-H9-H10-H4= 60.19 H10-H9-H6-H5= 0.45 H10-C1-H9-O7=-115.16 H9-H10-O7-C2= 71.09 O7-H10-H9-S3=-118.72 H9-H10-O7-H5= 98.01 O7-H10-H9-H6= -70.51 H10-C1-H9-H8=-136.83 H8-H9-H10-C2= 74.54 H8-H9-H10-H4= 125.86 H8-H9-H10-H5= 65.35 H10-H9-H8-H6= -91.57 H9-H10-O7-H8= 18.2 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.532974 0.000000 3 S 2.823571 1.845754 0.000000 4 H 3.019327 2.405443 1.327808 0.000000 5 H 2.177661 1.095927 2.446949 2.648875 0.000000 6 H 2.178353 1.099130 2.373774 3.299098 1.771364 7 O 1.430739 2.452798 4.113215 4.305824 2.697133 8 H 1.964083 2.740642 4.428941 4.864046 3.110586 9 H 1.101859 2.175613 2.991796 3.386275 3.088771 10 H 1.098431 2.171227 3.041223 2.744391 2.529245 6 7 8 9 10 6 H 0.000000 7 O 2.758669 0.000000 8 H 2.664804 0.941372 0.000000 9 H 2.526652 2.101070 2.303785 0.000000 10 H 3.086051 2.026639 2.814955 1.773579 0.000000 Interatomic angles: C1-C2-S3=113.0506 C1-C2-H4= 97.6375 C1-S3-H4= 85.2625 C2-S3-H4= 97.2228 C1-C2-H5=110.7629 C1-H5-S3= 75.006 S3-C2-H5=109.9399 C1-H5-H4= 76.7592 H4-C2-H5= 90.3187 H4-S3-H5= 83.5134 C1-C2-H6=110.6266 C1-H6-S3= 76.5387 S3-C2-H6=104.5584 H4-C2-H6=137.3597 H4-S3-H6=123.5747 C1-H5-H6= 66.026 H5-C2-H6=107.6035 S3-H6-H5= 70.6605 H4-H5-H6= 94.4602 C2-C1-O7=111.6617 S3-C1-O7=148.6358 S3-C2-O7=145.8753 H4-C2-O7=124.8192 H5-C1-O7= 94.4668 H5-C2-O7= 90.6102 S3-H5-O7=106.0821 H4-H5-O7=107.2998 H6-C1-O7= 97.5409 H6-C2-O7= 94.1047 S3-H6-O7=106.2891 H6-H5-O7= 72.9478 C2-C1-H8=102.5013 S3-C1-H8=134.5814 S3-C2-H8=149.282 H4-C2-H8=141.8015 H5-C1-H8= 97.2256 H5-C2-H8= 99.2305 H6-C1-H8= 79.8928 C2-H6-H8= 82.169 S3-H6-H8=122.9414 H5-H6-H8= 86.5801 C1-O7-H8=110.0707 C2-O7-H8= 97.5745 H5-O7-H8=107.3587 H6-H8-O7= 85.6894 C2-C1-H9=110.2486 S3-C1-H9= 87.8282 S3-C2-H9= 95.7938 H4-C2-H9= 95.1934 H4-S3-H9= 95.438 H5-C1-H9=138.3202 H5-C2-H9=139.1326 H5-S3-H9= 68.3664 H6-C1-H9= 95.0751 H6-C2-H9= 95.3099 S3-H6-H9= 75.1815 H5-H6-H9= 90.1204 O7-C1-H9=111.4576 C2-H9-O7= 69.9684 S3-H9-O7=106.4172 H5-O7-H9= 79.0724 H6-H9-O7= 72.5254 H8-C1-H9= 93.1217 C2-H9-H8= 75.3836 S3-H9-H8=112.8694 H6-H9-H8= 66.7783 H8-O7-H9= 90.0978 C2-C1-H10=110.1056 S3-C1-H10= 90.646 S3-C2-H10= 98.0904 C1-H10-H4= 93.5956 H4-C2-H10= 73.4885 S3-H4-H10= 89.6406 H5-C1-H10= 95.3772 H5-C2-H10= 95.8105 S3-H5-H10= 75.3258 H4-H5-H10= 63.9616 H6-C1-H10=138.2796 H6-C2-H10=138.9858 H6-H5-H10= 89.929 O7-C1-H10=105.7599 C2-H10-O7= 71.4121 H4-H10-O7=128.3452 H5-H10-O7= 71.6361 H6-O7-H10= 78.6853 H8-C1-H10=131.5127 H8-C2-H10= 68.8122 H4-H10-H8=122.0686 H5-H10-H8= 70.96 H6-H8-H10= 68.4878 H8-O7-H10=140.1774 H9-C1-H10=107.4265 C2-H10-H9= 66.0492 S3-H9-H10= 74.4364 H4-H10-H9= 94.6524 H5-H10-H9= 89.9863 H6-H9-H10= 89.9626 O7-H10-H9= 66.7447 H8-H9-H10= 86.2882 Dihedral angles: H4-S3-C2-C1= 67.27 H5-C2-S3-C1=-124.35 H4-S3-H5-C1= 89.44 H5-C2-S3-H4= -57.08 H6-C2-S3-C1= 120.4 H4-S3-H6-C1= 44.19 H6-C2-S3-H4=-172.33 H6-C2-H5-C1=-121.03 S3-H6-H5-C1= 83.47 H6-C2-H5-S3= 113.31 H6-C2-H5-H4= 140.67 H5-H6-S3-H4= -24.74 O7-C1-C2-S3=-179.38 O7-C1-C2-H4=-148.74 O7-C1-S3-H4=-112.23 O7-C2-S3-H4= 66.67 O7-C1-C2-H5= -55.48 O7-C1-H5-S3= 166.43 O7-C2-H5-S3=-152.19 O7-C1-H5-H4=-162.8 O7-C2-H5-H4=-124.83 O7-H5-S3-H4= 96.86 O7-C1-C2-H6= 63.75 O7-C1-H6-S3=-163.79 O7-C2-H6-S3= 151.18 O7-H6-S3-H4= 35.6 O7-C1-H5-H6= 96.13 O7-C2-H6-H5= -91.95 O7-H5-H6-S3= 116.84 H8-C1-C2-S3= 154.27 H8-C1-C2-H4=-175.1 H8-C1-S3-H4=-149.87 H8-C2-S3-H4= 103.76 H8-C1-C2-H5= -81.84 H8-C1-H5-S3= 139.67 H8-C2-H5-S3=-170.22 H8-C1-H5-H4= 170.45 H8-C2-H5-H4=-142.85 H8-C1-C2-H6= 37.39 H8-C1-H6-S3= 176.01 H8-H6-C2-S3=-148.18 H8-H6-C2-H4=-154.37 H8-H6-S3-H4= 47.64 H8-C1-H5-H6= 69.37 H8-H6-C2-H5= 94.95 H8-H6-H5-S3=-126.75 H8-H6-H5-H4=-116.65 H8-O7-C1-C2= -74.31 H8-O7-C1-S3= -75.03 H8-O7-C2-S3= 115.2 H8-O7-C2-H4= 152.97 H8-O7-C1-H5= -97.2 H8-O7-C2-H5=-116.21 H8-O7-H5-S3= 88.85 H8-O7-H5-H4= 120.04 H8-O7-C1-H6= -49.02 H8-O7-C2-H6= -8.52 O7-H8-H6-S3= -36.06 O7-H8-H6-H5= 28.21 H9-C1-C2-S3= 56.15 H9-C1-C2-H4= 86.78 H9-C1-S3-H4= 117.89 H9-C2-S3-H4= 90.64 H9-C1-C2-H5=-179.96 H9-C1-H5-S3= 36.67 H9-C2-H5-S3=-125.69 H9-C1-H5-H4= 67.45 H9-C2-H5-H4= -98.32 H9-S3-H5-H4= -98.49 H9-C1-C2-H6= -60.73 H9-C1-H6-S3= 83.74 H9-C2-H6-S3= 97.41 H9-H6-S3-H4= 70.72 H9-C1-H5-H6= -33.63 H9-C2-H6-H5=-145.72 H9-H6-H5-S3= -74.23 H9-H6-H5-H4= -64.13 H9-C1-O7-C2= 123.8 O7-H9-C2-S3=-163.55 O7-H9-C2-H4=-130.19 O7-H9-S3-H4= -78.7 H9-C1-O7-H5= 146.68 O7-H9-C2-H5= -33.67 H9-O7-H5-S3= 2.2 H9-O7-H5-H4= 33.4 H9-C1-O7-H6= 98.51 O7-H9-C2-H6= 91.19 O7-H9-H6-S3=-130.51 O7-H9-H6-H5= -60.58 H9-C1-H8-C2= 111.54 H8-H9-C2-S3= 171.8 H8-H9-C2-H4=-154.84 H8-H9-S3-H4=-103.42 H8-H9-C2-H5= -58.32 H8-H9-S3-H5= -22.61 H9-C1-H8-H6= 94.6 H8-H9-C2-H6= 66.54 H8-H9-H6-S3=-155.53 H8-H9-H6-H5= -85.6 H9-C1-O7-H8= 49.49 H8-O7-H9-C2= -99.04 H8-O7-H9-S3=-109.47 H8-O7-H9-H6= -72.03 H10-C1-C2-S3= -62.21 H10-C1-C2-H4= -31.57 S3-H4-H10-C1= 10.76 H10-C2-S3-H4= 42.15 H10-C1-C2-H5= 61.68 H10-C1-H5-S3= -87.25 H10-C2-H5-S3=-100.8 H10-C1-H5-H4= -56.48 H10-C2-H5-H4= -73.43 H10-H5-S3-H4= 62.92 H10-C1-C2-H6=-179.09 H10-C1-H6-S3= -39.72 H10-C2-H6-S3= 121.34 H6-C1-H10-H4= 26.47 H10-H4-S3-H6= -35.83 H10-C1-H5-H6=-157.55 H10-C2-H6-H5=-121.78 H10-H5-H6-S3= 73.97 H10-C1-O7-C2=-119.76 O7-H10-C2-S3= 162.71 O7-C1-H10-H4= 147.89 O7-H10-C2-H4=-174.76 O7-H10-H4-S3= 38.18 H10-C1-O7-H5= -96.88 O7-H10-C2-H5= -86.15 O7-H10-H5-S3= 131.22 O7-H10-H5-H4= 160.8 H10-C1-O7-H6=-145.05 O7-H10-C2-H6= 39.32 H10-O7-H6-S3= -1.31 H6-O7-H10-H4= -15.35 O7-H10-H5-H6= 65.8 H10-C1-H8-C2=-131.79 H8-C1-H10-H4= 156.3 H8-H10-H4-S3= 25.11 H8-H10-H5-S3= 118.18 H8-H10-H5-H4= 147.76 H10-C1-H8-H6=-148.73 H10-C2-H6-H8= -26.83 H10-H8-H6-S3= -14. H6-H8-H10-H4= -1.57 H10-H5-H6-H8= -52.78 H10-C1-O7-H8= 165.93 H8-O7-H10-C2= -57.83 H8-O7-H10-H4= -63.45 H8-O7-H10-H5= -84.78 H10-O7-H8-H6= 49.27 H10-C1-H9-C2= 119.99 H10-C1-H9-S3= 90. H9-H10-C2-S3= 90.55 H9-C1-H10-H4= -92.97 H9-H10-C2-H4= 113.09 H9-H10-H4-S3= -25.67 H9-H10-C2-H5=-158.31 H9-H10-H5-S3= 65.8 H9-H10-H5-H4= 95.37 H10-C1-H9-H6= 144.42 H9-H10-C2-H6= -32.84 H10-H9-H6-S3= -69.56 H6-H9-H10-H4= 59.77 H10-H9-H6-H5= 0.37 H10-C1-H9-O7=-115.42 H9-H10-O7-C2= 71.24 O7-H10-H9-S3=-118.47 H9-H10-O7-H5= 98.19 O7-H10-H9-H6= -70.21 H10-C1-H9-H8=-135.46 H8-H9-H10-C2= 75.64 H8-H9-H10-H4= 126.49 H8-H9-H10-H5= 66.47 H10-H9-H8-H6= -91.55 H9-H10-O7-H8= 13.4 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.534109 0.000000 3 S 2.825808 1.844750 0.000000 4 H 3.019689 2.386777 1.293711 0.000000 5 H 2.176638 1.094197 2.441752 2.629618 0.000000 6 H 2.177515 1.097080 2.374189 3.273633 1.768195 7 O 1.424120 2.448376 4.108345 4.301047 2.695202 8 H 1.944863 2.748632 4.430590 4.851380 3.124693 9 H 1.096445 2.173913 2.995691 3.384674 3.083758 10 H 1.093242 2.169150 3.042742 2.760401 2.525703 6 7 8 9 10 6 H 0.000000 7 O 2.751042 0.000000 8 H 2.684269 0.915935 0.000000 9 H 2.526466 2.088422 2.274791 0.000000 10 H 3.080880 2.018656 2.783718 1.764293 0.000000 Interatomic angles: C1-C2-S3=113.1873 C1-C2-H4= 98.3884 C1-S3-H4= 85.7617 C2-S3-H4= 97.4624 C1-C2-H5=110.7054 C1-H5-S3= 75.2032 S3-C2-H5=109.7139 C1-H5-H4= 77.2105 H4-C2-H5= 90.2295 H4-S3-H5= 83.4475 C1-C2-H6=110.6031 C1-H6-S3= 76.6173 S3-C2-H6=104.7433 H4-C2-H6=136.7808 H4-S3-H6=123.6752 C1-H5-H6= 66.0663 H5-C2-H6=107.5931 S3-H6-H5= 70.5111 H4-H5-H6= 94.1642 C2-C1-O7=111.6622 S3-C1-O7=148.5361 S3-C2-O7=145.9085 H4-C2-O7=125.6254 H5-C1-O7= 94.6097 H5-C2-O7= 90.7732 S3-H5-O7=106.11 H4-H5-O7=107.7442 H6-C1-O7= 97.3976 H6-C2-O7= 93.9504 S3-H6-O7=106.3327 H6-H5-O7= 72.7753 C2-C1-H8=103.7565 S3-C1-H8=135.6688 S3-C2-H8=148.7753 H4-C2-H8=141.611 H5-C1-H8= 98.4455 H5-C2-H8= 99.6805 H6-C1-H8= 81.0426 C2-H6-H8= 81.6637 S3-H6-H8=122.1791 H5-H6-H8= 86.5689 C1-O7-H8=110.5426 C2-O7-H8= 99.2571 H5-O7-H8=109.6548 H6-H8-O7= 84.4449 C2-C1-H9=110.3559 S3-C1-H9= 88.0281 S3-C2-H9= 96.0487 H4-C2-H9= 95.7152 H4-S3-H9= 95.9848 H5-C1-H9=138.4051 H5-C2-H9=138.9259 H5-S3-H9= 68.226 H6-C1-H9= 95.2782 H6-C2-H9= 95.4563 S3-H6-H9= 75.2931 H5-H6-H9= 90.0001 O7-C1-H9=111.2367 C2-H9-O7= 70.0854 S3-H9-O7=106.4479 H5-O7-H9= 79.1657 H6-H9-O7= 72.4826 H8-C1-H9= 92.5532 C2-H9-H8= 76.2811 S3-H9-H8=113.7142 H6-H9-H8= 67.7496 H8-O7-H9= 89.6141 C2-C1-H10=110.1693 S3-C1-H10= 90.7225 S3-C2-H10= 98.2615 C1-H10-H4= 92.8826 H4-C2-H10= 74.414 S3-H4-H10= 89.7175 H5-C1-H10= 95.3803 H5-C2-H10= 95.7635 S3-H5-H10= 75.525 H4-H5-H10= 64.7117 H6-C1-H10=138.3047 H6-C2-H10=138.8354 H6-H5-H10= 89.911 O7-C1-H10=105.8735 C2-H10-O7= 71.4529 H4-H10-O7=127.6285 H5-H10-O7= 71.7696 H6-O7-H10= 78.8313 H8-C1-H10=130.672 H8-C2-H10= 67.771 H4-H10-H8=122.1012 H5-H10-H8= 71.9175 H6-H8-H10= 68.5602 H8-O7-H10=140.0582 H9-C1-H10=107.3612 C2-H10-H9= 66.173 S3-H9-H10= 74.4789 H4-H10-H9= 94.2596 H5-H10-H9= 90.1135 H6-H9-H10= 89.9747 O7-H10-H9= 66.6236 H8-H9-H10= 86.1546 Dihedral angles: H4-S3-C2-C1= 67.86 H5-C2-S3-C1=-124.2 H4-S3-H5-C1= 90.17 H5-C2-S3-H4= -56.34 H6-C2-S3-C1= 120.57 H4-S3-H6-C1= 45.03 H6-C2-S3-H4=-171.57 H6-C2-H5-C1=-120.96 S3-H6-H5-C1= 83.61 H6-C2-H5-S3= 113.4 H6-C2-H5-H4= 139.98 H5-H6-S3-H4= -23.92 O7-C1-C2-S3=-179.49 O7-C1-C2-H4=-149.28 O7-C1-S3-H4=-112.03 O7-C2-S3-H4= 67.37 O7-C1-C2-H5= -55.84 O7-C1-H5-S3= 166.23 O7-C2-H5-S3=-152.2 O7-C1-H5-H4=-163.69 O7-C2-H5-H4=-125.63 O7-H5-S3-H4= 97.67 O7-C1-C2-H6= 63.33 O7-C1-H6-S3=-163.9 O7-C2-H6-S3= 151.23 O7-H6-S3-H4= 36.5 O7-C1-H5-H6= 95.81 O7-C2-H6-H5= -92.07 O7-H5-H6-S3= 116.88 H8-C1-C2-S3= 154.27 H8-C1-C2-H4=-175.52 H8-C1-S3-H4=-150.05 H8-C2-S3-H4= 103. H8-C1-C2-H5= -82.07 H8-C1-H5-S3= 140.17 H8-C2-H5-S3=-169.3 H8-C1-H5-H4= 170.25 H8-C2-H5-H4=-142.73 H8-C1-C2-H6= 37.09 H8-C1-H6-S3= 175.6 H8-H6-C2-S3=-147.67 H8-H6-C2-H4=-154.28 H8-H6-S3-H4= 48.76 H8-C1-H5-H6= 69.75 H8-H6-C2-H5= 95.63 H8-H6-H5-S3=-125.96 H8-H6-H5-H4=-116.37 H8-O7-C1-C2= -76.81 H8-O7-C1-S3= -77.4 H8-O7-C2-S3= 113.35 H8-O7-C2-H4= 150.96 H8-O7-C1-H5= -99.79 H8-O7-C2-H5=-118.2 H8-O7-H5-S3= 87.66 H8-O7-H5-H4= 118.23 H8-O7-C1-H6= -51.67 H8-O7-C2-H6= -10.51 O7-H8-H6-S3= -37.92 O7-H8-H6-H5= 26.45 H9-C1-C2-S3= 56.24 H9-C1-C2-H4= 86.45 H9-C1-S3-H4= 118.32 H9-C2-S3-H4= 91.15 H9-C1-C2-H5= 179.89 H9-C1-H5-S3= 36.57 H9-C2-H5-S3=-125.56 H9-C1-H5-H4= 66.65 H9-C2-H5-H4= -98.98 H9-S3-H5-H4= -99.14 H9-C1-C2-H6= -60.94 H9-C1-H6-S3= 83.83 H9-C2-H6-S3= 97.74 H9-H6-S3-H4= 71.41 H9-C1-H5-H6= -33.85 H9-C2-H6-H5=-145.56 H9-H6-H5-S3= -74.38 H9-H6-H5-H4= -64.79 H9-C1-O7-C2= 123.77 O7-H9-C2-S3=-163.63 O7-H9-C2-H4=-130.95 O7-H9-S3-H4= -78.58 H9-C1-O7-H5= 146.75 O7-H9-C2-H5= -34. H9-O7-H5-S3= 1.99 H9-O7-H5-H4= 32.56 H9-C1-O7-H6= 98.63 O7-H9-C2-H6= 90.87 O7-H9-H6-S3=-130.67 O7-H9-H6-H5= -60.85 H9-C1-H8-C2= 111.68 H8-H9-C2-S3= 172.39 H8-H9-C2-H4=-154.92 H8-H9-S3-H4=-102.69 H8-H9-C2-H5= -57.98 H8-H9-S3-H5= -22.21 H9-C1-H8-H6= 94.94 H8-H9-C2-H6= 66.89 H8-H9-H6-S3=-155.45 H8-H9-H6-H5= -85.62 H9-C1-O7-H8= 46.96 H8-O7-H9-C2=-101.37 H8-O7-H9-S3=-111.73 H8-O7-H9-H6= -74.42 H10-C1-C2-S3= -62.14 H10-C1-C2-H4= -31.93 S3-H4-H10-C1= 11.22 H10-C2-S3-H4= 42.86 H10-C1-C2-H5= 61.51 H10-C1-H5-S3= -87.32 H10-C2-H5-S3=-100.93 H10-C1-H5-H4= -57.24 H10-C2-H5-H4= -74.36 H10-H5-S3-H4= 63.78 H10-C1-C2-H6=-179.32 H10-C1-H6-S3= -39.82 H10-C2-H6-S3= 121.78 H6-C1-H10-H4= 26.46 H10-H4-S3-H6= -36.45 H10-C1-H5-H6=-157.74 H10-C2-H6-H5=-121.51 H10-H5-H6-S3= 74.22 H10-C1-O7-C2=-119.91 O7-H10-C2-S3= 162.69 O7-C1-H10-H4= 147.82 O7-H10-C2-H4=-175. O7-H10-H4-S3= 38.37 H10-C1-O7-H5= -96.93 O7-H10-C2-H5= -86.38 O7-H10-H5-S3= 131.14 O7-H10-H5-H4= 160.15 H10-C1-O7-H6=-145.06 O7-H10-C2-H6= 38.86 H10-O7-H6-S3= -1.38 H6-O7-H10-H4= -14.92 O7-H10-H5-H6= 65.5 H10-C1-H8-C2=-132.72 H8-C1-H10-H4= 157.45 H8-H10-H4-S3= 25.1 H8-H10-H5-S3= 118.3 H8-H10-H5-H4= 147.31 H10-C1-H8-H6=-149.45 H10-C2-H6-H8= -25.89 H10-H8-H6-S3= -14.42 H6-H8-H10-H4= -0.93 H10-H5-H6-H8= -51.74 H10-C1-O7-H8= 163.28 H8-O7-H10-C2= -61.75 H8-O7-H10-H4= -67.01 H8-O7-H10-H5= -88.68 H10-O7-H8-H6= 52.85 H10-C1-H9-C2= 120.09 H10-C1-H9-S3= 90.14 H9-H10-C2-S3= 90.71 H9-C1-H10-H4= -93.27 H9-H10-C2-H4= 113.02 H9-H10-H4-S3= -25.21 H9-H10-C2-H5=-158.36 H9-H10-H5-S3= 65.87 H9-H10-H5-H4= 94.88 H10-C1-H9-H6= 144.54 H9-H10-C2-H6= -33.12 H10-H9-H6-S3= -69.59 H6-H9-H10-H4= 59.22 H9-H10-H5-H6= 0.23 H10-C1-H9-O7=-115.4 H9-H10-O7-C2= 71.39 O7-H10-H9-S3=-118.4 H9-H10-O7-H5= 98.32 O7-H10-H9-H6= -70.18 H10-C1-H9-H8=-134.22 H8-H9-H10-C2= 76.68 H8-H9-H10-H4= 126.92 H8-H9-H10-H5= 67.54 H10-H9-H8-H6= -91.55 H9-H10-O7-H8= 9.63 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.3122 Y= 0.3800 Z= -0.5874 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.3496 Y= 0.3150 Z= -0.5775 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.3805 Y= 0.2632 Z= -0.5733 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 4 8 8 100.691 -162.108 2.642 5 7 7 8.592 -135.885 2099.528 8 18 19 4.667 26.821 79.563 11 16 21 3.516 11.038 5.335 12 16 22 -1.407 4.476 2.254 5 Active Fermi resonances over 5 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 59.77486 -51.404 3 3 4 4 63.00511 -14.086 7 7 8 8 63.15620 -14.088 9 9 10 10 71.60105 -12.407 15 15 16 16 49.51606 -15.503 5 Active 2-2 Darling-Dennison resonances over 5 (1-1) I J Freq. Diff. Darl. Denn. 2 5 90.33245 -33.488 2 4 61.38998 -40.634 3 5 60.44502 -33.040 3 4 31.50255 24.440 4 5 28.94247 23.604 9 11 98.75760 26.839 9 10 35.80052 -50.443 10 11 62.95708 -36.344 11 12 47.14599 -16.498 14 16 38.43152 33.132 18 19 43.89528 40.637 21 23 77.56691 -176.785 21 22 42.22292 135.715 22 23 35.34399 -204.790 14 Active 1-1 Darling-Dennison resonances over 14 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.103344D-04 0.000000D+00 3 0.203579D-04 0.242462D-03 0.000000D+00 4 0.945481D-05 0.232998D-02 0.321451D-03 0.000000D+00 5 0.597699D-04 0.441444D-03 0.264297D-02 0.144913D-03 0.000000D+00 6 0.000000D+00 0.489648D-05 0.148595D-05 0.256587D-04 0.298647D-05 7 0.398642D-03 0.768934D+00 0.103560D+01 0.250928D-01 0.343821D+00 8 0.414268D-03 0.133695D+01 0.623093D+00 0.233611D+00 0.573601D-01 9 0.800432D-01 0.293749D-01 0.127839D+00 0.950940D-02 0.709255D-01 10 0.191849D+00 0.269239D-01 0.331203D-01 0.921739D-02 0.118051D+00 11 0.362991D-01 0.231759D-01 0.351834D-01 0.294086D+00 0.302817D+00 12 0.245058D-01 0.150364D+00 0.172515D-01 0.825457D-01 0.378128D-01 13 0.114563D+00 0.493989D-01 0.280180D-01 0.538420D-01 0.185784D-01 14 0.106897D+00 0.399230D-01 0.279316D-01 0.356927D+00 0.467895D+00 15 0.150331D-01 0.914048D-02 0.343235D-03 0.275121D-01 0.604825D-01 16 0.446487D-01 0.508171D-02 0.110694D-01 0.390484D-02 0.316541D-02 17 0.208959D-01 0.169347D-01 0.196590D+00 0.460265D-01 0.609659D+00 18 0.123787D-01 0.723736D-02 0.383406D+00 0.118115D+01 0.441408D+00 19 0.252164D-03 0.441363D-01 0.258441D+00 0.779189D+00 0.998072D-01 20 0.144198D+00 0.368469D-02 0.405148D-03 0.204454D-02 0.347761D-02 21 0.858820D+01 0.448987D-02 0.215346D-03 0.873767D-01 0.704599D-01 22 0.202315D+00 0.948673D-02 0.266781D-02 0.563146D-01 0.383012D-01 23 0.513327D+00 0.119930D-02 0.800645D-02 0.128147D+00 0.783454D-01 24 0.476900D+00 0.107969D-01 0.230398D+00 0.904318D-01 0.599173D+00 6 7 8 9 10 6 0.000000D+00 7 0.350703D-05 0.000000D+00 8 0.117960D-02 0.101359D-02 0.000000D+00 9 0.169828D-04 0.601753D-01 0.122863D-01 0.000000D+00 10 0.334677D-03 0.304058D-01 0.160146D-01 0.682716D-02 0.000000D+00 11 0.261583D-02 0.147535D-01 0.352315D-01 0.942055D-02 0.916623D-02 12 0.663301D-02 0.230086D-01 0.620603D-01 0.529332D-02 0.530176D-02 13 0.552411D-01 0.231999D-01 0.190475D-01 0.408049D-02 0.390229D-02 14 0.970881D-01 0.206015D-02 0.921437D-02 0.210347D-01 0.169096D-01 15 0.596806D-02 0.143657D-03 0.212275D-02 0.788946D-02 0.258417D-02 16 0.362046D-02 0.178273D-02 0.158134D-02 0.219424D-01 0.382336D-01 17 0.259744D+00 0.790767D-02 0.102275D-01 0.130716D-01 0.137475D-01 18 0.122110D-01 0.462605D-02 0.103059D-02 0.478650D-02 0.106378D-01 19 0.110862D+00 0.106379D-02 0.169359D-02 0.340091D-02 0.299876D-02 20 0.125254D-01 0.721432D-03 0.877428D-03 0.190104D-01 0.502933D-01 21 0.184698D-01 0.538431D-03 0.696080D-03 0.737341D-01 0.198503D+00 22 0.149115D+01 0.605967D-02 0.281556D-03 0.421605D-01 0.813090D-01 23 0.727281D+01 0.984520D-03 0.206049D-03 0.103659D-01 0.355597D-01 24 0.306665D+00 0.143953D-01 0.768082D-03 0.126322D+00 0.207245D-01 11 12 13 14 15 11 0.000000D+00 12 0.496607D-02 0.000000D+00 13 0.923018D-02 0.140608D-02 0.000000D+00 14 0.331270D-01 0.360356D-02 0.767942D-02 0.000000D+00 15 0.417618D-01 0.107446D-01 0.131664D-01 0.408843D-01 0.000000D+00 16 0.116343D+00 0.244001D-01 0.648292D-02 0.129727D+00 0.567924D-01 17 0.990129D-02 0.524289D-02 0.106343D-01 0.301795D-03 0.320873D-02 18 0.152504D-01 0.390859D-01 0.540783D-01 0.303784D-01 0.176737D-01 19 0.207443D-01 0.231152D-01 0.205100D-01 0.370216D-01 0.361707D-01 20 0.149483D-01 0.365792D-02 0.185066D-02 0.352698D-02 0.510315D-01 21 0.534905D-01 0.117794D-01 0.856458D-01 0.682164D-01 0.563363D-01 22 0.536385D-02 0.384561D-03 0.119963D+00 0.307397D-01 0.230985D-01 23 0.851786D-03 0.348528D-02 0.128829D-01 0.856029D-01 0.441392D-01 24 0.235887D-01 0.992811D-01 0.495851D-01 0.117990D+00 0.264221D+00 16 17 18 19 20 16 0.000000D+00 17 0.201381D-01 0.000000D+00 18 0.473946D-02 0.714013D-02 0.000000D+00 19 0.218593D-01 0.325857D-02 0.481086D-02 0.000000D+00 20 0.374828D-02 0.679639D-02 0.248007D-02 0.709366D-03 0.000000D+00 21 0.568169D-01 0.125238D-01 0.533095D-02 0.401145D-02 0.251915D-02 22 0.114194D+00 0.296834D-01 0.386106D-01 0.106161D+00 0.112262D-02 23 0.749299D-01 0.158071D+00 0.500587D-01 0.346714D-01 0.796493D-03 24 0.474432D+00 0.909098D-01 0.154100D+00 0.110997D+00 0.354689D+00 21 22 23 24 21 0.000000D+00 22 0.334719D-03 0.000000D+00 23 0.163009D-02 0.218337D-01 0.000000D+00 24 0.257027D-01 0.113035D+01 0.190662D+00 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.182960D+03 2 -0.660045D+00 -0.597330D+02 3 -0.233578D+01 -0.109453D+03 -0.783716D+02 4 -0.948086D+00 -0.155591D+03 -0.291285D+02 -0.784961D+02 5 -0.496079D+00 -0.287967D+02 -0.770343D+02 -0.936536D+01 -0.101550D+03 6 0.781544D-01 -0.524275D+00 0.995724D-02 -0.168958D+01 0.102601D+00 7 -0.274326D+00 0.826688D+01 0.375322D+02 0.568636D+01 0.245113D+02 8 -0.675227D-01 0.361998D+02 0.120319D+02 0.225263D+02 0.662349D+01 9 0.253665D+02 0.118262D+02 0.579098D+02 0.457140D+01 0.382943D+02 10 0.545894D+02 0.669095D+01 0.754152D+01 0.693108D+01 0.547203D+02 11 0.133313D+02 0.195247D+02 0.189703D+02 0.321534D+02 0.200213D+02 12 0.593006D+01 0.495995D+02 0.171945D+02 0.545232D+02 0.634399D+01 13 0.429092D+02 0.285747D+02 0.169777D+02 0.221551D+02 0.120904D+02 14 0.421728D+02 0.179555D+02 0.223427D+02 0.127230D+02 0.167326D+02 15 0.822422D+01 0.293879D+01 0.416664D+01 0.312919D+01 0.508209D+01 16 0.196488D+02 0.412631D+01 0.312787D+01 0.157507D+01 0.180394D+01 17 0.708484D+01 0.153985D+02 0.218468D+02 0.176979D+02 0.225605D+02 18 0.217597D+01 0.360937D+02 0.227310D+02 0.432470D+02 0.234928D+02 19 0.141442D+00 0.303418D+02 0.137878D+02 0.273807D+02 0.683148D+01 20 0.143109D+02 0.269967D+01 0.115725D+01 0.248741D+01 0.120258D+01 21 0.986124D+03 0.343439D+01 -0.551909D+00 0.584554D+01 0.940242D+01 22 0.317780D+02 0.444665D+01 0.498685D+01 0.301586D+01 0.586061D+01 23 0.609345D+02 0.503912D+01 0.420977D+01 0.620842D+01 0.208003D+01 24 0.779837D+02 0.150195D+02 0.377629D+02 0.116327D+02 0.415611D+02 6 7 8 9 10 6 -0.102515D+03 7 -0.117826D+00 -0.379682D+01 8 -0.385848D+00 -0.799947D+01 -0.347660D+01 9 -0.216505D+00 -0.533190D+01 -0.170220D+01 -0.136881D+02 10 0.420343D-01 -0.430644D+01 -0.117796D+01 -0.167608D+02 -0.110733D+02 11 -0.323182D-01 -0.606958D+01 -0.695045D+01 -0.124298D+02 -0.109348D+02 12 0.111056D+01 -0.936608D+00 -0.710700D+01 -0.568075D+01 -0.954732D+01 13 0.649247D+01 -0.131390D+01 -0.268445D+01 -0.145622D+02 -0.175696D+02 14 0.128785D+02 -0.108741D+02 -0.745518D+01 -0.113686D+02 -0.147990D+02 15 0.743756D+00 -0.267691D+01 -0.254759D+01 -0.850478D+01 -0.394366D+01 16 0.846417D+00 -0.137172D+01 -0.147462D+01 -0.585648D+01 -0.906360D+01 17 0.521694D+02 -0.125352D+02 -0.318024D+01 -0.514846D+01 -0.446434D+01 18 0.310911D+01 -0.131893D+02 -0.265658D+02 -0.449044D+01 -0.361268D+01 19 0.245477D+02 -0.393437D+01 -0.143993D+02 -0.214754D+01 -0.177419D+01 20 0.776988D+00 -0.385265D+00 -0.235727D+00 -0.306942D+01 -0.193429D+01 21 0.194390D+01 -0.149029D+01 -0.110337D+01 -0.302363D+02 -0.566847D+02 22 0.757794D+02 -0.138522D+00 -0.156738D+01 -0.257180D+00 -0.272416D+01 23 0.420659D+03 -0.146106D+01 -0.160851D+01 -0.166889D+01 -0.324542D+01 24 0.219281D+02 -0.149811D+02 -0.349636D+01 -0.142198D+02 -0.206236D+02 11 12 13 14 15 11 -0.481524D+01 12 -0.157429D+02 -0.113716D+02 13 -0.120165D+02 -0.204426D+02 -0.593540D+01 14 -0.574702D+01 -0.779609D+01 -0.159221D+02 -0.486469D+01 15 -0.478267D+01 -0.351967D+01 -0.578258D+01 -0.628721D+01 -0.784490D+01 16 -0.405358D+01 -0.547305D+01 -0.714596D+01 -0.768740D+01 -0.239536D+02 17 -0.919734D+01 -0.105870D+02 -0.100929D+02 -0.129091D+02 -0.342159D+01 18 -0.906132D+01 -0.888625D+01 -0.695763D+01 -0.105156D+02 -0.299830D+00 19 -0.490312D+01 -0.924408D+01 -0.703237D+01 -0.862111D+01 -0.112836D+01 20 -0.834277D+00 -0.132485D+01 -0.165919D+01 -0.169147D+01 0.970160D+00 21 -0.165412D+02 -0.767477D+01 -0.538875D+02 -0.573017D+02 -0.172583D+02 22 -0.803221D+00 -0.235326D+01 -0.448147D+01 -0.435940D+01 0.211695D+01 23 -0.427581D+00 -0.277690D+01 -0.984358D+01 -0.142895D+02 -0.959643D+00 24 -0.705854D+01 -0.579429D+01 -0.169990D+02 -0.222640D+02 0.548853D+01 16 17 18 19 20 16 -0.521884D+01 17 -0.362602D+01 -0.901152D+01 18 -0.100843D+01 -0.122707D+02 -0.719633D+01 19 -0.841172D+00 -0.156215D+02 -0.222309D+02 -0.675362D+01 20 -0.205001D+01 -0.213564D+01 -0.305543D+01 -0.265027D+01 -0.668189D+00 21 -0.247078D+02 -0.110133D+02 -0.781997D+01 -0.262725D+01 -0.660636D+02 22 0.732822D+00 -0.110821D+02 -0.335150D+01 -0.609852D+01 -0.265338D+01 23 -0.234020D+01 -0.537065D+02 -0.777459D+01 -0.266830D+02 -0.626277D+01 24 0.196162D+01 -0.162613D+02 -0.974463D+01 -0.791911D+01 -0.259081D+01 21 22 23 24 21 -0.102912D+04 22 -0.122982D+03 -0.145309D+02 23 -0.254476D+03 -0.254381D+03 -0.346020D+03 24 -0.140650D+03 -0.166687D+02 -0.449501D+02 -0.222864D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.969738D+02 2 0.466958D-01 0.312794D+02 3 0.186126D+00 0.579568D+02 0.419790D+02 4 0.572690D-01 0.842704D+02 0.150462D+02 0.422323D+02 5 0.158011D+00 0.147652D+02 0.417291D+02 0.492596D+01 0.532083D+02 6 -0.438976D-02 0.746410D-01 0.584643D-01 0.103223D+00 0.843749D-02 7 -0.549751D+00 -0.126255D+02 -0.466194D+02 -0.523423D+01 -0.477194D+02 8 -0.195762D+00 -0.521111D+02 -0.143578D+02 -0.459718D+02 -0.455710D+01 9 -0.271210D+02 -0.125452D+02 -0.613012D+02 -0.405528D+01 -0.266770D+02 10 -0.617458D+02 -0.751362D+01 -0.791626D+01 -0.687557D+01 -0.543838D+02 11 -0.152394D+02 -0.221479D+02 -0.201360D+02 -0.365880D+02 -0.232446D+02 12 -0.707115D+01 -0.559696D+02 -0.184569D+02 -0.531717D+02 -0.711387D+01 13 -0.459185D+02 -0.316145D+02 -0.191877D+02 -0.248988D+02 -0.136486D+02 14 -0.452990D+02 -0.189606D+02 -0.231327D+02 -0.143696D+02 -0.189557D+02 15 -0.812403D+01 -0.211614D+01 -0.192327D+01 -0.224830D+01 -0.251767D+01 16 -0.208772D+02 -0.359718D+01 -0.213567D+01 -0.179272D+01 -0.238546D+01 17 -0.712502D+01 -0.154536D+02 -0.235129D+02 -0.181298D+02 -0.237229D+02 18 -0.201065D+01 -0.369240D+02 -0.243880D+02 -0.448415D+02 -0.244541D+02 19 -0.196047D+00 -0.304801D+02 -0.135237D+02 -0.300392D+02 -0.664665D+01 20 -0.142491D+02 -0.192749D+01 -0.545287D+00 -0.166816D+01 -0.215509D+00 21 -0.991522D+03 -0.390149D+01 -0.702159D+01 -0.343385D+01 -0.396531D+01 22 -0.321344D+02 -0.376917D+01 -0.421551D+01 -0.276747D+01 -0.555274D+01 23 -0.619281D+02 -0.373915D+01 -0.401273D+01 -0.558580D+01 -0.317118D+01 24 -0.785012D+02 -0.148009D+02 -0.372343D+02 -0.109125D+02 -0.420000D+02 6 7 8 9 10 6 0.461609D+02 7 0.000000D+00 0.111634D+01 8 -0.319528D+00 0.650412D+00 0.142790D+01 9 0.158583D+00 0.305661D+01 0.211011D+00 0.523990D+01 10 -0.806528D-01 0.160214D+01 0.259017D+00 0.775382D+01 0.486382D+01 11 -0.552168D+00 0.152966D+01 0.244999D+01 0.575016D+01 0.606667D+01 12 -0.173656D+01 0.979633D+00 0.522405D+01 0.289872D+01 0.456584D+01 13 -0.934082D+01 0.679560D+00 0.155131D+01 0.892876D+01 0.125671D+02 14 -0.173443D+02 0.672770D+01 0.474179D+01 0.908793D+01 0.120143D+02 15 -0.105764D+01 0.826075D+00 0.110847D+01 0.871240D+00 0.121987D+01 16 -0.894261D+00 -0.966772D+00 0.131564D+00 0.296683D+01 0.516532D+01 17 -0.626362D+02 0.887723D+01 0.285174D+01 0.500565D+01 0.417167D+01 18 -0.366380D+01 0.931388D+01 0.198380D+02 0.422308D+01 0.335957D+01 19 -0.276079D+02 0.326970D+01 0.140070D+02 0.174720D+01 0.132480D+01 20 -0.821943D+00 0.000000D+00 0.933203D-01 -0.133423D+00 0.391098D+00 21 -0.206086D+01 0.253424D+01 0.172802D+01 0.234597D+02 0.590437D+02 22 -0.787965D+02 0.581191D+00 0.163606D+01 0.172882D+01 0.220531D+01 23 -0.438498D+03 0.112241D+01 0.231330D+01 0.312656D+01 0.403369D+01 24 -0.228813D+02 0.152164D+02 0.323605D+01 0.139733D+02 0.204831D+02 11 12 13 14 15 11 0.258621D+01 12 0.986735D+01 0.754074D+01 13 0.827432D+01 0.152673D+02 0.440352D+01 14 0.453333D+01 0.567590D+01 0.133133D+02 0.404351D+01 15 -0.378242D+00 0.384250D+00 0.143894D+01 0.254955D+01 0.319314D+01 16 0.139299D+01 0.242283D+01 0.443009D+01 0.437705D+01 0.138174D+02 17 0.779687D+01 0.913856D+01 0.838523D+01 0.100821D+02 0.141327D+01 18 0.703543D+01 0.879687D+01 0.585301D+01 0.900726D+01 0.731785D+00 19 0.269922D+01 0.785213D+01 0.536315D+01 0.682892D+01 0.216467D+00 20 0.564418D+00 0.180026D+01 0.145786D+01 0.792186D+00 -0.897256D+00 21 0.154106D+02 0.870138D+01 0.564361D+02 0.622107D+02 0.122443D+02 22 0.168252D+01 0.104820D+01 0.271208D+01 0.349275D+01 -0.219675D+01 23 0.104467D+01 0.160375D+01 0.596224D+01 0.127314D+02 0.632114D+00 24 0.581464D+01 0.634677D+01 0.170111D+02 0.211223D+02 -0.628350D+01 16 17 18 19 20 16 0.182599D+01 17 0.119580D+01 0.735766D+01 18 0.642170D+00 0.130177D+02 0.781078D+01 19 0.167675D+00 0.144064D+02 0.214462D+02 0.523524D+01 20 0.146082D+00 0.989162D+00 0.123834D+01 0.151108D+01 0.593469D+00 21 0.266592D+02 0.111023D+02 0.465939D+01 0.326877D+01 0.584056D+02 22 -0.172765D+01 0.103228D+02 0.233538D+01 0.515911D+01 0.243434D+01 23 0.169308D+01 0.543932D+02 0.648316D+01 0.306285D+02 0.579419D+01 24 -0.349803D+01 0.168940D+02 0.889274D+01 0.563751D+01 0.260568D+01 21 22 23 24 21 0.991735D+03 22 0.121128D+03 0.142645D+02 23 0.251124D+03 0.248663D+03 0.337487D+03 24 0.140021D+03 0.188608D+02 0.501202D+02 0.206603D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.859861D+02 2 -0.613339D+00 -0.284536D+02 3 -0.214964D+01 -0.514963D+02 -0.363926D+02 4 -0.890807D+00 -0.713177D+02 -0.140820D+02 -0.362639D+02 5 -0.338009D+00 -0.140310D+02 -0.353026D+02 -0.443926D+01 -0.483422D+02 6 0.737647D-01 -0.449629D+00 0.684231D-01 -0.158633D+01 0.111042D+00 7 -0.823679D+00 -0.358967D+01 -0.805156D+01 0.477225D+00 -0.228643D+02 8 -0.262870D+00 -0.145744D+02 -0.170280D+01 -0.232119D+02 0.212375D+01 9 -0.167446D+01 -0.689629D+00 -0.326356D+01 0.525628D+00 0.116882D+02 10 -0.696454D+01 -0.795737D+00 -0.341622D+00 0.647236D-01 0.454579D+00 11 -0.187188D+01 -0.260002D+01 -0.113056D+01 -0.414051D+01 -0.292042D+01 12 -0.111658D+01 -0.621967D+01 -0.124516D+01 0.143400D+01 -0.732071D+00 13 -0.289469D+01 -0.299046D+01 -0.218199D+01 -0.268984D+01 -0.153960D+01 14 -0.301932D+01 -0.965194D+00 -0.762051D+00 -0.128965D+01 -0.175520D+01 15 0.115225D+00 0.831788D+00 0.224371D+01 0.908406D+00 0.262490D+01 16 -0.118380D+01 0.534211D+00 0.100326D+01 -0.213749D+00 -0.578355D+00 17 -0.192884D-01 -0.381843D-01 -0.146955D+01 -0.385872D+00 -0.552762D+00 18 0.177698D+00 -0.823107D+00 -0.127351D+01 -0.413358D+00 -0.519928D+00 19 -0.543532D-01 -0.942125D-01 0.522527D+00 -0.187929D+01 0.284638D+00 20 0.206026D+00 0.775860D+00 0.612364D+00 0.821293D+00 0.990550D+00 21 0.319023D+01 -0.462608D+00 -0.757328D+01 0.249907D+01 0.550756D+01 22 -0.154040D+00 0.686963D+00 0.774009D+00 0.304703D+00 0.346171D+00 23 -0.480235D+00 0.130117D+01 0.205050D+00 0.750764D+00 -0.101280D+01 24 -0.406174D-01 0.229390D+00 0.759024D+00 0.810681D+00 0.160280D+00 6 7 8 9 10 6 -0.563544D+02 7 -0.117822D+00 -0.268047D+01 8 -0.704196D+00 -0.734805D+01 -0.204870D+01 9 -0.579046D-01 -0.221511D+01 -0.147890D+01 -0.844820D+01 10 -0.382838D-01 -0.267390D+01 -0.902933D+00 -0.900014D+01 -0.620951D+01 11 -0.581871D+00 -0.452517D+01 -0.446523D+01 -0.667021D+01 -0.485900D+01 12 -0.619375D+00 0.660338D-01 -0.182089D+01 -0.277673D+01 -0.497618D+01 13 -0.279311D+01 -0.611137D+00 -0.111410D+01 -0.562933D+01 -0.499859D+01 14 -0.436875D+01 -0.414430D+01 -0.270418D+01 -0.225965D+01 -0.276783D+01 15 -0.307920D+00 -0.185069D+01 -0.143699D+01 -0.762565D+01 -0.272121D+01 16 -0.442241D-01 -0.233671D+01 -0.134148D+01 -0.286771D+01 -0.386005D+01 17 -0.102070D+02 -0.365009D+01 -0.318265D+00 -0.129738D+00 -0.278925D+00 18 -0.542477D+00 -0.387077D+01 -0.672669D+01 -0.262572D+00 -0.242469D+00 19 -0.294932D+01 -0.663610D+00 -0.390598D+00 -0.396936D+00 -0.446393D+00 20 -0.324296D-01 -0.384543D+00 -0.141529D+00 -0.318384D+01 -0.149290D+01 21 -0.984893D-01 0.104449D+01 0.625353D+00 -0.670288D+01 0.255757D+01 22 -0.152589D+01 0.448729D+00 0.689605D-01 0.151381D+01 -0.437542D+00 23 -0.105662D+02 -0.337668D+00 0.704992D+00 0.146803D+01 0.823830D+00 24 -0.646498D+00 0.249622D+00 -0.259544D+00 -0.120235D+00 -0.119837D+00 11 12 13 14 15 11 -0.222903D+01 12 -0.587055D+01 -0.383086D+01 13 -0.373297D+01 -0.517397D+01 -0.153189D+01 14 -0.118056D+01 -0.211659D+01 -0.260114D+01 -0.821184D+00 15 -0.511915D+01 -0.312468D+01 -0.433048D+01 -0.369677D+01 -0.465176D+01 16 -0.254425D+01 -0.302582D+01 -0.270938D+01 -0.318062D+01 -0.100794D+02 17 -0.139057D+01 -0.144315D+01 -0.169706D+01 -0.282668D+01 -0.200511D+01 18 -0.201064D+01 -0.502987D-01 -0.105054D+01 -0.147798D+01 0.449629D+00 19 -0.218316D+01 -0.136883D+01 -0.164871D+01 -0.175516D+01 -0.875726D+00 20 -0.254911D+00 0.479071D+00 -0.199475D+00 -0.895755D+00 0.123936D+00 21 -0.107716D+01 0.103839D+01 0.263419D+01 0.497723D+01 -0.495768D+01 22 0.884662D+00 -0.130468D+01 -0.164943D+01 -0.835909D+00 -0.566939D-01 23 0.617936D+00 -0.116966D+01 -0.386846D+01 -0.147249D+01 -0.283390D+00 24 -0.122031D+01 0.651754D+00 0.616172D-01 -0.102371D+01 -0.530746D+00 16 17 18 19 20 16 -0.339285D+01 17 -0.241008D+01 -0.165386D+01 18 -0.361517D+00 0.754143D+00 0.614457D+00 19 -0.651637D+00 -0.121192D+01 -0.779937D+00 -0.151838D+01 20 -0.190018D+01 -0.113968D+01 -0.181462D+01 -0.113847D+01 -0.747200D-01 21 0.200820D+01 0.101549D+00 -0.315525D+01 0.645530D+00 -0.765551D+01 22 -0.880638D+00 -0.729597D+00 -0.977509D+00 -0.833248D+00 -0.217926D+00 23 -0.572190D+00 0.844783D+00 -0.124138D+01 0.398014D+01 -0.467784D+00 24 -0.106198D+01 0.723563D+00 -0.697791D+00 -0.217060D+01 0.369562D+00 21 22 23 24 21 -0.373838D+02 22 -0.185272D+01 -0.266374D+00 23 -0.335101D+01 -0.569575D+01 -0.853288D+01 24 -0.603583D+00 0.332237D+01 0.536077D+01 -0.162616D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 23(1) | | 22(1) | 0.18264D+03 | -0.10239D+03 | 0.23735D+03 -- -- -- -- -- -- 1-1 | 23(1) | | 21(1) | 0.18264D+03 | -0.88392D+02 | 0.20441D+03 -- -- -- -- -- -- 1-1 | 22(1) | | 21(1) | 0.23735D+03 | 0.67857D+02 | 0.20441D+03 -- -- -- -- -- -- 1-1 | 19(1) | | 18(1) | 0.70182D+03 | 0.20319D+02 | 0.74455D+03 -- -- -- -- -- -- 1-1 | 16(1) | | 14(1) | 0.99491D+03 | 0.16566D+02 | 0.10366D+04 -- -- -- -- -- -- 2-2 | 16(2) | | 15(2) | 0.19830D+04 | -0.77516D+01 | 0.20216D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 16(1) 22(1) | 0.12338D+04 | 0.15826D+01 | 0.12314D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.12338D+04 | -0.82488D+01 | 0.12750D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 16(1) 21(1) | 0.12750D+04 | 0.39026D+01 | 0.12013D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12750D+04 | -0.18172D+02 | 0.13374D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 9(1) | 0.12750D+04 | 0.13419D+02 | 0.13698D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.13374D+04 | -0.25222D+02 | 0.13698D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.26623D+04 | -0.62035D+01 | 0.27227D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 18(1) 19(1) | 0.14365D+04 | 0.94826D+01 | 0.14456D+04 -- -- -- -- -- -- 2-2 | 8(2) | | 7(2) | 0.28690D+04 | -0.70440D+01 | 0.29280D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28926D+04 | -0.33971D+02 | 0.29280D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.28926D+04 | 0.11802D+02 | 0.29179D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.28926D+04 | -0.16520D+02 | 0.29451D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 2(1) | 0.28926D+04 | -0.16744D+02 | 0.29701D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 8(2) | 0.29179D+04 | -0.40527D+02 | 0.28690D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29179D+04 | 0.12220D+02 | 0.29451D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29179D+04 | -0.20317D+02 | 0.29701D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.57632D+04 | -0.70431D+01 | 0.58175D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58175D+04 | -0.25702D+02 | 0.58834D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |23(1)> has overlap of 68.2% with state 2 State |21(1)> has overlap of 55.7% with state 4 State |12(1)> has overlap of 58.3% with state 13 State |10(1)> has overlap of 69.9% with state 15 State |9(1)> has overlap of 72.2% with state 16 State |8(1)> has overlap of 71.5% with state 17 State |5(1)> has overlap of 69.8% with state 20 State |3(1)> has overlap of 54.9% with state 22 State |2(1)> has overlap of 74.5% with state 23 State |19(1);18(1)> has overlap of 71.5% with state 51 State |22(1);16(1)> has overlap of 61.1% with state 63 State |8(2)> has overlap of 71.2% with state 177 State |7(2)> has overlap of 52.8% with state 195 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |22(1)> has overlap of 41.1% with state 3 State |4(1)> has overlap of 44.4% with state 21 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2970.138 2984.309 3(1) 2945.149 2958.116 4(1) 2917.851 2929.106 5(1) 2892.577 2866.126 8(1) 1436.541 1430.559 9(1) 1369.808 1387.378 10(1) 1337.381 1325.213 11(1) 1274.971 1271.511 12(1) 1233.802 1233.320 14(1) 1036.556 1042.343 16(1) 994.913 989.127 18(1) 744.553 752.671 19(1) 701.818 693.699 21(1) 204.409 151.436 22(1) 237.351 382.258 23(1) 182.644 90.710 2(2) 5883.369 5892.253 3(2) 5817.513 5809.624 4(2) 5763.175 5762.180 7(2) 2927.961 2940.898 8(2) 2868.985 2844.107 9(2) 2722.721 2723.351 10(2) 2662.344 2661.713 15(2) 2021.557 2023.059 16(2) 1983.041 1981.540 19(1) 18(1) 1445.591 1451.573 21(1) 16(1) 1201.331 1201.109 22(1) 16(1) 1231.384 1230.145 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.26144 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -3.69760 ; Kcal/mol = -0.011 ; KJ/mol = -0.044 Anharmonic : cm-1 = -25.13224 ; Kcal/mol = -0.072 ; KJ/mol = -0.301 Total X0 : cm-1 = -29.09128 ; Kcal/mol = -0.083 ; KJ/mol = -0.348 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17474.99004 ; Kcal/mol = 49.964 ; KJ/mol = 209.047 Anharmonic Pot.: cm-1 = -272.80801 ; Kcal/mol = -0.780 ; KJ/mol = -3.264 Watson+Coriolis: cm-1 = 5.86179 ; Kcal/mol = 0.017 ; KJ/mol = 0.070 Total Anharm : cm-1 = 17208.04383 ; Kcal/mol = 49.200 ; KJ/mol = 205.854 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.891915 0.078436 0.075403 Ground State 17474.990 17208.044 0.881988 0.077843 0.074827 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3825.753 3643.387 0.880516 0.077824 0.074805 H 2(1) active 3110.741 2984.309 0.881549 0.077863 0.074838 H 3(1) active 3080.853 2958.116 0.881140 0.077885 0.074859 L 4(1) active 3049.351 2929.106 0.881088 0.077850 0.074835 H 5(1) active 3020.408 2866.126 0.880695 0.077871 0.074853 6(1) active 2663.895 2532.194 0.879788 0.077845 0.074830 7(1) active 1505.908 1466.661 0.879993 0.077868 0.074932 H 8(1) active 1474.330 1430.559 0.880183 0.077848 0.074898 H 9(1) active 1407.610 1387.378 0.882354 0.077789 0.074674 H 10(1) active 1371.809 1325.213 0.881807 0.077798 0.074771 11(1) active 1308.852 1271.511 0.880669 0.077815 0.074819 H 12(1) active 1261.706 1233.320 0.880685 0.077805 0.074724 13(1) active 1161.027 1131.259 0.881423 0.077795 0.074826 14(1) active 1059.260 1042.343 0.887835 0.077748 0.074733 15(1) active 1045.586 1015.430 0.879282 0.077597 0.074852 16(1) active 1020.828 989.127 0.873497 0.077653 0.074384 17(1) active 867.930 849.883 0.881274 0.077747 0.074748 18(1) active 756.779 752.671 0.881241 0.077649 0.074620 19(1) active 712.884 693.699 0.881411 0.077643 0.074620 20(1) active 384.590 376.170 0.884215 0.077741 0.074721 H 21(1) active 284.507 151.436 0.883472 0.077844 0.074833 L 22(1) active 242.284 382.258 0.898885 0.077853 0.074783 H 23(1) active 206.940 90.710 0.884707 0.077869 0.074797 24(1) active 126.145 124.995 0.860145 0.077842 0.074928 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7651.507 7114.801 0.879045 0.077804 0.074784 2(2) 6221.482 5892.253 0.881109 0.077884 0.074850 3(2) 6161.707 5809.624 0.880291 0.077927 0.074892 4(2) 6098.702 5762.180 0.880188 0.077857 0.074844 5(2) 6040.817 5688.469 0.879402 0.077899 0.074880 6(2) 5327.791 4951.680 0.877588 0.077847 0.074833 H 7(2) 3011.816 2940.898 0.877998 0.077893 0.075037 H 8(2) 2948.660 2844.107 0.878378 0.077854 0.074970 9(2) 2815.219 2723.351 0.882720 0.077734 0.074521 10(2) 2743.618 2661.713 0.881626 0.077754 0.074716 11(2) 2617.704 2545.483 0.879351 0.077786 0.074810 12(2) 2523.412 2459.941 0.879381 0.077768 0.074621 13(2) 2322.055 2259.455 0.880858 0.077747 0.074826 14(2) 2118.520 2071.470 0.893682 0.077653 0.074639 15(2) 2091.173 2023.059 0.876575 0.077351 0.074878 16(2) 2041.656 1981.540 0.865005 0.077464 0.073942 17(2) 1735.860 1696.458 0.880560 0.077651 0.074670 18(2) 1513.559 1490.335 0.880494 0.077455 0.074414 19(2) 1425.768 1400.599 0.880834 0.077443 0.074414 20(2) 769.180 752.191 0.886443 0.077639 0.074616 21(2) 569.015 334.051 0.884957 0.077846 0.074839 22(2) 484.569 474.169 0.915783 0.077863 0.074740 23(2) 413.881 348.222 0.887427 0.077895 0.074767 24(2) 252.291 246.737 0.838303 0.077840 0.075030 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6936.494 6612.911 0.880077 0.077844 0.074817 3(1) 1(1) 6906.607 6586.386 0.879668 0.077865 0.074838 3(1) 2(1) 6191.594 5863.791 0.880700 0.077905 0.074871 4(1) 1(1) 6875.104 6560.347 0.879616 0.077831 0.074814 4(1) 2(1) 6160.092 5816.671 0.880649 0.077871 0.074847 4(1) 3(1) 6130.204 5848.918 0.880240 0.077892 0.074868 5(1) 1(1) 6846.162 6535.625 0.879223 0.077852 0.074832 5(1) 2(1) 6131.149 5848.684 0.880255 0.077892 0.074865 5(1) 3(1) 6101.262 5802.423 0.879847 0.077913 0.074886 5(1) 4(1) 6069.759 5805.989 0.879795 0.077878 0.074862 6(1) 1(1) 6489.649 6175.655 0.878316 0.077826 0.074808 6(1) 2(1) 5774.636 5501.883 0.879348 0.077866 0.074842 6(1) 3(1) 5744.749 5477.412 0.878940 0.077887 0.074862 6(1) 4(1) 5713.246 5448.459 0.878888 0.077852 0.074838 6(1) 5(1) 5684.304 5424.882 0.878495 0.077873 0.074856 7(1) 1(1) 5331.662 5109.224 0.878522 0.077849 0.074911 7(1) 2(1) 4616.649 4433.209 0.879554 0.077889 0.074944 7(1) 3(1) 4586.762 4403.759 0.879145 0.077910 0.074965 7(1) 4(1) 4555.259 4384.989 0.879093 0.077875 0.074940 7(1) 5(1) 4526.316 4336.373 0.878700 0.077896 0.074958 7(1) 6(1) 4169.803 3998.737 0.877793 0.077870 0.074935 8(1) 1(1) 5300.083 5079.665 0.878711 0.077829 0.074877 8(1) 2(1) 4585.071 4392.105 0.879744 0.077869 0.074910 8(1) 3(1) 4555.183 4379.988 0.879335 0.077890 0.074931 8(1) 4(1) 4523.681 4331.181 0.879283 0.077856 0.074907 8(1) 5(1) 4494.738 4331.242 0.878890 0.077877 0.074925 8(1) 6(1) 4138.225 3968.031 0.877983 0.077851 0.074901 8(1) 7(1) 2980.238 2895.854 0.878188 0.077874 0.075003 9(1) 1(1) 5233.363 5011.521 0.880882 0.077769 0.074652 9(1) 2(1) 4518.350 4339.257 0.881914 0.077809 0.074685 9(1) 3(1) 4488.463 4311.694 0.881506 0.077830 0.074706 9(1) 4(1) 4456.961 4288.185 0.881454 0.077796 0.074682 9(1) 5(1) 4428.018 4274.073 0.881061 0.077817 0.074700 9(1) 6(1) 4071.505 3901.945 0.880154 0.077791 0.074677 9(1) 7(1) 2913.518 2834.254 0.880359 0.077814 0.074779 9(1) 8(1) 2881.940 2804.871 0.880549 0.077794 0.074745 10(1) 1(1) 5197.563 4973.804 0.880336 0.077779 0.074750 10(1) 2(1) 4482.550 4306.724 0.881368 0.077819 0.074783 10(1) 3(1) 4452.663 4282.189 0.880959 0.077840 0.074804 10(1) 4(1) 4421.160 4255.297 0.880907 0.077806 0.074780 10(1) 5(1) 4392.218 4230.413 0.880514 0.077826 0.074798 10(1) 6(1) 4035.704 3869.537 0.879607 0.077800 0.074774 10(1) 7(1) 2877.717 2801.368 0.879812 0.077824 0.074876 10(1) 8(1) 2846.139 2773.020 0.880002 0.077804 0.074843 10(1) 9(1) 2779.419 2698.190 0.882173 0.077744 0.074618 11(1) 1(1) 5134.606 4916.486 0.879198 0.077795 0.074797 11(1) 2(1) 4419.593 4242.509 0.880230 0.077835 0.074830 11(1) 3(1) 4389.705 4218.989 0.879821 0.077856 0.074851 11(1) 4(1) 4358.203 4188.681 0.879769 0.077822 0.074827 11(1) 5(1) 4329.260 4164.627 0.879376 0.077843 0.074845 11(1) 6(1) 3972.747 3806.583 0.878469 0.077817 0.074822 11(1) 7(1) 2814.760 2737.106 0.878674 0.077840 0.074924 11(1) 8(1) 2783.182 2707.047 0.878864 0.077820 0.074890 11(1) 9(1) 2716.462 2638.109 0.881035 0.077760 0.074666 11(1) 10(1) 2680.661 2607.493 0.880488 0.077770 0.074763 12(1) 1(1) 5087.460 4876.072 0.879213 0.077786 0.074703 12(1) 2(1) 4372.447 4197.720 0.880245 0.077826 0.074736 12(1) 3(1) 4342.559 4177.706 0.879836 0.077847 0.074757 12(1) 4(1) 4311.057 4153.087 0.879785 0.077813 0.074732 12(1) 5(1) 4282.114 4125.646 0.879392 0.077833 0.074750 12(1) 6(1) 3925.601 3765.376 0.878485 0.077807 0.074727 12(1) 7(1) 2767.614 2700.528 0.878690 0.077831 0.074829 12(1) 8(1) 2736.036 2668.522 0.878880 0.077811 0.074795 12(1) 9(1) 2669.316 2600.833 0.881051 0.077751 0.074571 12(1) 10(1) 2633.515 2566.207 0.880504 0.077761 0.074668 12(1) 11(1) 2570.558 2502.902 0.879366 0.077777 0.074716 13(1) 1(1) 4986.781 4771.751 0.879952 0.077775 0.074805 13(1) 2(1) 4271.768 4098.407 0.880984 0.077815 0.074838 13(1) 3(1) 4241.881 4074.227 0.880575 0.077837 0.074859 13(1) 4(1) 4210.378 4046.421 0.880523 0.077802 0.074835 13(1) 5(1) 4181.436 4022.296 0.880130 0.077823 0.074853 13(1) 6(1) 3824.923 3660.660 0.879223 0.077797 0.074829 13(1) 7(1) 2666.935 2597.309 0.879428 0.077820 0.074932 13(1) 8(1) 2635.357 2566.686 0.879618 0.077800 0.074898 13(1) 9(1) 2568.637 2495.438 0.881789 0.077741 0.074673 13(1) 10(1) 2532.836 2463.642 0.881242 0.077750 0.074771 13(1) 11(1) 2469.879 2402.497 0.880104 0.077767 0.074818 13(1) 12(1) 2422.733 2359.887 0.880120 0.077757 0.074724 14(1) 1(1) 4885.013 4676.924 0.886364 0.077728 0.074712 14(1) 2(1) 4170.001 4005.729 0.887396 0.077768 0.074745 14(1) 3(1) 4140.113 3980.944 0.886987 0.077790 0.074766 14(1) 4(1) 4108.611 3953.118 0.886935 0.077755 0.074741 14(1) 5(1) 4079.668 3927.378 0.886542 0.077776 0.074759 14(1) 6(1) 3723.155 3564.382 0.885635 0.077750 0.074736 14(1) 7(1) 2565.168 2499.073 0.885840 0.077773 0.074838 14(1) 8(1) 2533.590 2470.393 0.886030 0.077753 0.074804 14(1) 9(1) 2466.869 2404.105 0.888201 0.077693 0.074580 14(1) 10(1) 2431.069 2371.170 0.887654 0.077703 0.074677 14(1) 11(1) 2368.112 2310.346 0.886516 0.077720 0.074725 14(1) 12(1) 2320.966 2268.241 0.886532 0.077710 0.074630 14(1) 13(1) 2220.287 2165.214 0.887270 0.077700 0.074733 15(1) 1(1) 4871.340 4658.932 0.877810 0.077577 0.074831 15(1) 2(1) 4156.327 3986.400 0.878842 0.077617 0.074864 15(1) 3(1) 4126.440 3962.823 0.878433 0.077639 0.074885 15(1) 4(1) 4094.937 3934.190 0.878382 0.077604 0.074861 15(1) 5(1) 4065.995 3910.632 0.877989 0.077625 0.074879 15(1) 6(1) 3709.482 3547.317 0.877082 0.077599 0.074855 15(1) 7(1) 2551.494 2480.241 0.877287 0.077622 0.074958 15(1) 8(1) 2519.916 2450.535 0.877477 0.077602 0.074924 15(1) 9(1) 2453.196 2377.613 0.879648 0.077543 0.074699 15(1) 10(1) 2417.395 2350.091 0.879101 0.077552 0.074797 15(1) 11(1) 2354.438 2285.282 0.877963 0.077569 0.074844 15(1) 12(1) 2307.292 2246.107 0.877978 0.077559 0.074750 15(1) 13(1) 2206.614 2142.359 0.878717 0.077549 0.074852 15(1) 14(1) 2104.846 2048.290 0.885129 0.077502 0.074759 16(1) 1(1) 4846.582 4637.116 0.872025 0.077634 0.074363 16(1) 2(1) 4131.569 3965.586 0.873057 0.077674 0.074396 16(1) 3(1) 4101.682 3941.066 0.872648 0.077695 0.074417 16(1) 4(1) 4070.179 3912.551 0.872597 0.077660 0.074393 16(1) 5(1) 4041.237 3886.912 0.872204 0.077681 0.074411 16(1) 6(1) 3684.724 3527.064 0.871297 0.077655 0.074387 16(1) 7(1) 2526.736 2459.238 0.871502 0.077678 0.074489 16(1) 8(1) 2495.158 2430.113 0.871692 0.077659 0.074456 16(1) 9(1) 2428.438 2361.854 0.873862 0.077599 0.074231 16(1) 10(1) 2392.637 2328.435 0.873316 0.077609 0.074329 16(1) 11(1) 2329.680 2267.340 0.872178 0.077625 0.074376 16(1) 12(1) 2282.534 2225.689 0.872193 0.077616 0.074281 16(1) 13(1) 2181.856 2123.463 0.872932 0.077605 0.074384 16(1) 14(1) 2080.088 2028.289 0.879344 0.077558 0.074290 16(1) 15(1) 2066.415 2000.264 0.870790 0.077407 0.074410 17(1) 1(1) 4693.684 4493.250 0.879802 0.077728 0.074727 17(1) 2(1) 3978.671 3819.983 0.880835 0.077768 0.074760 17(1) 3(1) 3948.784 3793.562 0.880426 0.077789 0.074781 17(1) 4(1) 3917.281 3767.348 0.880374 0.077754 0.074757 17(1) 5(1) 3888.339 3741.907 0.879981 0.077775 0.074775 17(1) 6(1) 3531.825 3371.870 0.879074 0.077749 0.074752 17(1) 7(1) 2373.838 2312.893 0.879279 0.077772 0.074854 17(1) 8(1) 2342.260 2286.106 0.879469 0.077753 0.074820 17(1) 9(1) 2275.540 2219.561 0.881640 0.077693 0.074596 17(1) 10(1) 2239.739 2186.985 0.881093 0.077702 0.074693 17(1) 11(1) 2176.782 2123.463 0.879955 0.077719 0.074740 17(1) 12(1) 2129.636 2082.241 0.879971 0.077709 0.074646 17(1) 13(1) 2028.958 1979.445 0.880709 0.077699 0.074748 17(1) 14(1) 1927.190 1883.612 0.887121 0.077652 0.074655 17(1) 15(1) 1913.516 1863.308 0.878568 0.077501 0.074774 17(1) 16(1) 1888.758 1842.386 0.872783 0.077557 0.074306 18(1) 1(1) 4582.533 4388.117 0.879769 0.077630 0.074599 18(1) 2(1) 3867.520 3713.868 0.880801 0.077670 0.074632 18(1) 3(1) 3837.633 3688.429 0.880393 0.077691 0.074653 18(1) 4(1) 3806.130 3661.991 0.880341 0.077656 0.074629 18(1) 5(1) 3777.188 3636.610 0.879948 0.077677 0.074647 18(1) 6(1) 3420.675 3276.205 0.879041 0.077651 0.074623 18(1) 7(1) 2262.687 2207.343 0.879246 0.077674 0.074726 18(1) 8(1) 2231.109 2174.367 0.879436 0.077655 0.074692 18(1) 9(1) 2164.389 2114.099 0.881607 0.077595 0.074467 18(1) 10(1) 2128.588 2081.692 0.881060 0.077604 0.074565 18(1) 11(1) 2065.631 2017.513 0.879922 0.077621 0.074612 18(1) 12(1) 2018.485 1978.304 0.879938 0.077611 0.074518 18(1) 13(1) 1917.807 1874.761 0.880676 0.077601 0.074620 18(1) 14(1) 1816.039 1779.631 0.887088 0.077554 0.074527 18(1) 15(1) 1802.366 1760.433 0.878535 0.077403 0.074646 18(1) 16(1) 1777.608 1739.105 0.872750 0.077459 0.074178 18(1) 17(1) 1624.710 1595.190 0.880527 0.077553 0.074542 19(1) 1(1) 4538.638 4345.150 0.879939 0.077623 0.074599 19(1) 2(1) 3823.625 3671.861 0.880971 0.077663 0.074632 19(1) 3(1) 3793.737 3647.489 0.880563 0.077685 0.074653 19(1) 4(1) 3762.235 3617.790 0.880511 0.077650 0.074629 19(1) 5(1) 3733.292 3594.679 0.880118 0.077671 0.074647 19(1) 6(1) 3376.779 3231.063 0.879211 0.077645 0.074624 19(1) 7(1) 2218.792 2167.815 0.879416 0.077668 0.074726 19(1) 8(1) 2187.214 2137.968 0.879606 0.077648 0.074692 19(1) 9(1) 2120.494 2071.229 0.881777 0.077588 0.074467 19(1) 10(1) 2084.693 2038.753 0.881230 0.077598 0.074565 19(1) 11(1) 2021.736 1974.605 0.880092 0.077615 0.074612 19(1) 12(1) 1974.590 1934.250 0.880108 0.077605 0.074518 19(1) 13(1) 1873.911 1831.428 0.880846 0.077595 0.074620 19(1) 14(1) 1772.144 1736.619 0.887258 0.077548 0.074527 19(1) 15(1) 1758.470 1716.372 0.878705 0.077397 0.074646 19(1) 16(1) 1733.712 1696.080 0.872920 0.077453 0.074178 19(1) 17(1) 1580.814 1550.488 0.880697 0.077547 0.074542 H 19(1) 18(1) 1469.663 1451.573 0.880664 0.077449 0.074414 20(1) 1(1) 4210.343 4019.763 0.882744 0.077722 0.074700 20(1) 2(1) 3495.331 3347.084 0.883776 0.077762 0.074733 20(1) 3(1) 3465.443 3321.932 0.883367 0.077783 0.074754 20(1) 4(1) 3433.941 3294.843 0.883315 0.077748 0.074730 20(1) 5(1) 3404.998 3269.737 0.882922 0.077769 0.074748 20(1) 6(1) 3048.485 2908.332 0.882015 0.077743 0.074724 20(1) 7(1) 1890.498 1842.446 0.882221 0.077766 0.074826 20(1) 8(1) 1858.920 1812.570 0.882410 0.077746 0.074793 20(1) 9(1) 1792.200 1742.795 0.884581 0.077687 0.074568 20(1) 10(1) 1756.399 1712.059 0.884035 0.077696 0.074666 20(1) 11(1) 1693.442 1650.886 0.882897 0.077713 0.074713 20(1) 12(1) 1646.296 1610.451 0.882912 0.077703 0.074618 20(1) 13(1) 1545.617 1507.230 0.883651 0.077693 0.074721 20(1) 14(1) 1443.850 1411.831 0.890063 0.077646 0.074627 20(1) 15(1) 1430.176 1391.724 0.881509 0.077495 0.074747 20(1) 16(1) 1405.418 1369.183 0.875724 0.077551 0.074279 20(1) 17(1) 1252.520 1224.913 0.883501 0.077645 0.074643 20(1) 18(1) 1141.369 1118.908 0.883468 0.077547 0.074515 20(1) 19(1) 1097.474 1076.849 0.883638 0.077541 0.074515 21(1) 1(1) 4110.261 3850.986 0.882001 0.077825 0.074812 21(1) 2(1) 3395.248 3174.085 0.883033 0.077865 0.074845 21(1) 3(1) 3365.361 3141.985 0.882624 0.077886 0.074866 21(1) 4(1) 3333.858 3124.760 0.882572 0.077852 0.074841 21(1) 5(1) 3304.916 3102.494 0.882179 0.077873 0.074859 21(1) 6(1) 2948.403 2736.505 0.881272 0.077847 0.074836 21(1) 7(1) 1790.415 1672.115 0.881478 0.077870 0.074938 21(1) 8(1) 1758.837 1641.576 0.881667 0.077850 0.074904 21(1) 9(1) 1692.117 1567.515 0.883838 0.077790 0.074680 21(1) 10(1) 1656.316 1544.348 0.883292 0.077800 0.074777 21(1) 11(1) 1593.359 1478.303 0.882154 0.077816 0.074825 21(1) 12(1) 1546.213 1439.249 0.882169 0.077807 0.074730 21(1) 13(1) 1445.535 1338.303 0.882908 0.077796 0.074833 21(1) 14(1) 1343.767 1245.943 0.889320 0.077749 0.074739 21(1) 15(1) 1330.094 1214.882 0.880766 0.077598 0.074859 21(1) 16(1) 1305.336 1201.109 0.874981 0.077655 0.074390 21(1) 17(1) 1152.438 1054.394 0.882758 0.077749 0.074755 21(1) 18(1) 1041.287 945.807 0.882725 0.077651 0.074627 21(1) 19(1) 997.391 906.873 0.882895 0.077644 0.074627 21(1) 20(1) 669.097 572.924 0.885700 0.077743 0.074727 22(1) 1(1) 4068.038 3880.584 0.897414 0.077833 0.074762 22(1) 2(1) 3353.025 3208.176 0.898446 0.077873 0.074795 22(1) 3(1) 3323.138 3183.274 0.898037 0.077895 0.074816 22(1) 4(1) 3291.635 3155.507 0.897985 0.077860 0.074792 22(1) 5(1) 3262.693 3130.274 0.897592 0.077881 0.074810 22(1) 6(1) 2906.180 2768.019 0.896685 0.077855 0.074787 22(1) 7(1) 1748.193 1704.461 0.896891 0.077878 0.074889 22(1) 8(1) 1716.614 1673.961 0.897080 0.077858 0.074855 22(1) 9(1) 1649.894 1608.673 0.899251 0.077798 0.074630 22(1) 10(1) 1614.094 1574.295 0.898705 0.077808 0.074728 22(1) 11(1) 1551.136 1513.206 0.897567 0.077824 0.074775 22(1) 12(1) 1503.991 1469.848 0.897582 0.077815 0.074681 22(1) 13(1) 1403.312 1366.961 0.898321 0.077805 0.074783 22(1) 14(1) 1301.544 1273.071 0.904733 0.077758 0.074690 22(1) 15(1) 1287.871 1252.725 0.896179 0.077607 0.074809 H 22(1) 16(1) 1263.113 1230.145 0.890394 0.077663 0.074341 22(1) 17(1) 1110.215 1086.504 0.898171 0.077757 0.074705 22(1) 18(1) 999.064 980.926 0.898138 0.077659 0.074577 22(1) 19(1) 955.168 938.336 0.898308 0.077653 0.074577 22(1) 20(1) 626.874 613.303 0.901113 0.077751 0.074678 22(1) 21(1) 526.792 439.908 0.900370 0.077854 0.074790 23(1) 1(1) 4032.694 3825.550 0.883236 0.077850 0.074776 23(1) 2(1) 3317.681 3154.083 0.884268 0.077889 0.074809 23(1) 3(1) 3287.794 3127.998 0.883859 0.077911 0.074830 23(1) 4(1) 3256.291 3101.246 0.883807 0.077876 0.074806 23(1) 5(1) 3227.349 3074.208 0.883414 0.077897 0.074824 23(1) 6(1) 2870.836 2704.272 0.882507 0.077871 0.074800 23(1) 7(1) 1712.849 1648.967 0.882713 0.077894 0.074902 23(1) 8(1) 1681.270 1619.890 0.882902 0.077874 0.074868 23(1) 9(1) 1614.550 1553.920 0.885073 0.077815 0.074644 23(1) 10(1) 1578.750 1520.849 0.884527 0.077824 0.074742 23(1) 11(1) 1515.793 1458.233 0.883389 0.077841 0.074789 23(1) 12(1) 1468.647 1415.276 0.883404 0.077831 0.074694 23(1) 13(1) 1367.968 1310.035 0.884143 0.077821 0.074797 23(1) 14(1) 1266.200 1217.728 0.890555 0.077774 0.074703 23(1) 15(1) 1252.527 1197.791 0.882001 0.077623 0.074823 23(1) 16(1) 1227.769 1176.985 0.876216 0.077679 0.074355 23(1) 17(1) 1074.871 1033.371 0.883993 0.077773 0.074719 23(1) 18(1) 963.720 925.955 0.883960 0.077675 0.074591 23(1) 19(1) 919.825 888.442 0.884130 0.077669 0.074591 23(1) 20(1) 591.530 558.346 0.886935 0.077767 0.074692 23(1) 21(1) 491.448 383.702 0.886192 0.077871 0.074803 23(1) 22(1) 449.225 414.299 0.901605 0.077879 0.074754 24(1) 1(1) 3951.899 3768.341 0.858674 0.077822 0.074907 24(1) 2(1) 3236.886 3095.362 0.859706 0.077862 0.074940 24(1) 3(1) 3206.999 3070.903 0.859297 0.077883 0.074961 24(1) 4(1) 3175.496 3043.657 0.859245 0.077849 0.074937 24(1) 5(1) 3146.554 3017.732 0.858852 0.077870 0.074955 24(1) 6(1) 2790.041 2656.542 0.857945 0.077844 0.074932 24(1) 7(1) 1632.054 1591.905 0.858151 0.077867 0.075034 24(1) 8(1) 1600.475 1561.277 0.858340 0.077847 0.075000 24(1) 9(1) 1533.755 1494.683 0.860511 0.077787 0.074775 24(1) 10(1) 1497.955 1462.256 0.859965 0.077797 0.074873 24(1) 11(1) 1434.998 1398.745 0.858827 0.077813 0.074920 24(1) 12(1) 1387.852 1359.448 0.858842 0.077804 0.074826 24(1) 13(1) 1287.173 1256.316 0.859581 0.077794 0.074928 24(1) 14(1) 1185.405 1160.527 0.865993 0.077747 0.074835 24(1) 15(1) 1171.732 1139.894 0.857439 0.077596 0.074954 24(1) 16(1) 1146.974 1118.846 0.851654 0.077652 0.074486 24(1) 17(1) 994.076 975.601 0.859431 0.077746 0.074850 24(1) 18(1) 882.925 868.850 0.859398 0.077648 0.074722 24(1) 19(1) 839.030 824.642 0.859568 0.077642 0.074722 24(1) 20(1) 510.735 501.534 0.862373 0.077740 0.074823 24(1) 21(1) 410.653 328.801 0.861630 0.077843 0.074935 24(1) 22(1) 368.430 365.668 0.877043 0.077851 0.074885 24(1) 23(1) 333.086 312.999 0.862865 0.077868 0.074899 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20905D+03 kJ/mol ZPE(anh)= 0.20585D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.21147D-35 0.16508D-34 QZvib 0.88872D+01 0.19131D+02 Energy 0.22415D+03 0.22169D+03 kJ/mol Enthalpy 0.22663D+03 0.22417D+03 kJ/mol Entropy 0.31253D+03 0.32135D+03 J/(mol K) Sp.Heat(V) 0.78222D+02 0.79635D+02 J/(mol K) Sp.Heat(P) 0.86536D+02 0.87950D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.21147D-35 0.16508D-34 QZvib 0.88872D+01 0.19131D+02 Energy 0.22415D+03 0.22169D+03 kJ/mol Enthalpy 0.22663D+03 0.22417D+03 kJ/mol Entropy 0.31253D+03 0.32135D+03 J/(mol K) Sp.Heat(V) 0.78222D+02 0.79635D+02 J/(mol K) Sp.Heat(P) 0.86536D+02 0.87950D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10822D-19 0.57811D-19 QZvib 0.74630D+02 0.18493D+03 Energy 0.24360D+03 0.24148D+03 kJ/mol Enthalpy 0.24776D+03 0.24564D+03 kJ/mol Entropy 0.36585D+03 0.37555D+03 J/(mol K) Sp.Heat(V) 0.11313D+03 0.11507D+03 J/(mol K) Sp.Heat(P) 0.12145D+03 0.12339D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.15150D-06 0.65888D-06 QZvib 0.12581D+05 0.37265D+05 Energy 0.31451D+03 0.31349D+03 kJ/mol Enthalpy 0.32282D+03 0.32180D+03 kJ/mol Entropy 0.46789D+03 0.47909D+03 J/(mol K) Sp.Heat(V) 0.16387D+03 0.16618D+03 J/(mol K) Sp.Heat(P) 0.17218D+03 0.17450D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.60193D-01 0.25623D+00 QZvib 0.11457D+07 0.37753D+07 Energy 0.40330D+03 0.40337D+03 kJ/mol Enthalpy 0.41578D+03 0.41584D+03 kJ/mol Entropy 0.54293D+03 0.55502D+03 J/(mol K) Sp.Heat(V) 0.18859D+03 0.19053D+03 J/(mol K) Sp.Heat(P) 0.19690D+03 0.19884D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.19785D+03 0.85006D+03 QZvib 0.57014D+08 0.20216D+09 Energy 0.50117D+03 0.50207D+03 kJ/mol Enthalpy 0.51780D+03 0.51870D+03 kJ/mol Entropy 0.60154D+03 0.61412D+03 J/(mol K) Sp.Heat(V) 0.20155D+03 0.20299D+03 J/(mol K) Sp.Heat(P) 0.20986D+03 0.21130D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.151664D-01 -0.883399D-02 0.132469D-01 2(1) -0.228046D-02 0.250404D-03 -0.206031D-01 3(1) 0.523080D-02 0.136101D-01 -0.122076D-01 4(1) 0.791921D-02 0.158074D-01 -0.277251D-03 5(1) -0.541993D-02 -0.196463D-01 -0.130086D-01 6(1) 0.638050D-03 0.541398D-02 -0.711711D-02 7(1) -0.366027D-03 0.622119D-02 0.458039D-03 8(1) -0.503106D-02 0.889239D-02 -0.328075D-03 9(1) -0.184343D-01 -0.554841D-02 -0.650520D-03 10(1) 0.172289D-01 0.792899D-02 0.371050D-02 11(1) -0.161367D-01 -0.631186D-02 -0.959599D-03 12(1) -0.612551D-02 -0.541048D-02 0.489442D-02 13(1) -0.336812D-01 -0.686214D-02 -0.128253D-01 14(1) -0.236370D-02 0.449270D-02 -0.112358D-01 15(1) 0.613179D-01 0.918796D-02 -0.284349D-02 16(1) 0.577239D-01 0.250871D-01 0.363983D-02 17(1) -0.215729D-01 0.181801D-02 -0.122584D-01 18(1) 0.146897D-01 -0.931742D-02 -0.839036D-02 19(1) 0.247604D-01 0.231720D-02 0.292348D-02 20(1) -0.447119D-02 0.690267D-02 -0.531247D-02 21(1) -0.930932D-01 0.140968D+00 0.769487D-01 22(1) -0.340841D-02 0.262349D-01 0.693543D-02 23(1) -0.485340D-01 0.705341D-01 0.607921D-01 24(1) -0.355651D-01 -0.385667D-01 0.268148D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.402813D-02 -0.287920D-02 0.327339D-02 2(2) -0.645693D-03 -0.168011D-02 -0.107281D-02 3(2) -0.326675D-03 0.106043D-02 -0.154492D-02 4(2) -0.142428D-03 -0.130322D-02 0.861013D-03 5(2) -0.181956D-03 0.971619D-03 0.141966D-02 6(2) 0.956276D-03 0.103606D-02 -0.117604D-02 7(2) -0.257830D-03 -0.101217D-02 0.412661D-02 8(2) 0.243034D-03 -0.874472D-03 -0.800074D-03 9(2) -0.118680D-02 -0.307777D-02 0.797676D-03 10(2) -0.214531D-02 -0.240635D-02 0.300188D-03 11(2) -0.406062D-03 -0.984450D-03 0.400300D-03 12(2) -0.174176D-03 -0.103154D-02 0.789612D-04 13(2) -0.652632D-03 -0.109278D-02 0.112754D-02 14(2) -0.315487D-03 -0.849989D-03 0.151672D-02 15(2) 0.341579D-02 0.632838D-03 0.375144D-03 16(2) 0.116620D-02 0.588171D-03 0.105533D-02 17(2) 0.746840D-03 -0.201049D-03 -0.212105D-03 18(2) 0.183544D-02 0.240992D-02 0.717975D-03 19(2) 0.299206D-02 0.232576D-02 -0.867486D-03 20(2) -0.120585D-02 0.185312D-02 0.194762D-02 21(2) -0.701242D-02 -0.786041D-03 0.284421D-01 22(2) -0.124960D-02 -0.785389D-03 0.199856D-03 23(2) 0.296471D-02 0.314091D-02 -0.289798D-02 24(2) 0.194508D-02 -0.143227D-02 0.116174D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.233382D-03 0.143890D-03 -0.555673D-04 3(1) 1(1) 0.582740D-03 0.328714D-03 -0.231105D-03 3(1) 2(1) 0.340859D-03 0.221581D-02 0.722582D-03 4(1) 1(1) -0.184154D-03 -0.168425D-03 0.114166D-03 4(1) 2(1) 0.212497D-03 -0.559151D-03 0.179495D-02 4(1) 3(1) -0.166031D-03 -0.479809D-03 -0.842669D-03 5(1) 1(1) 0.349115D-03 0.362204D-03 -0.313980D-03 5(1) 2(1) 0.163610D-03 0.583126D-03 0.711016D-03 5(1) 3(1) 0.213029D-03 0.285776D-03 0.111833D-02 5(1) 4(1) 0.161978D-04 -0.337516D-03 -0.827205D-03 6(1) 1(1) 0.762366D-05 -0.117529D-04 0.135534D-04 6(1) 2(1) -0.173409D-03 -0.172989D-03 0.353190D-03 6(1) 3(1) 0.553677D-04 -0.975594D-04 0.354013D-04 6(1) 4(1) -0.261628D-03 -0.167001D-03 0.311687D-04 6(1) 5(1) -0.140634D-04 0.606276D-04 -0.579641D-04 7(1) 1(1) 0.109393D-03 0.250673D-03 -0.380027D-03 7(1) 2(1) 0.434357D-04 -0.260531D-03 0.153721D-03 7(1) 3(1) 0.356326D-03 -0.816651D-03 0.243561D-02 7(1) 4(1) 0.635070D-04 0.388565D-03 -0.734092D-03 7(1) 5(1) -0.444938D-03 0.178509D-02 0.119687D-02 7(1) 6(1) 0.672777D-04 0.837273D-04 -0.654616D-04 8(1) 1(1) -0.114125D-03 -0.756021D-04 0.105899D-03 8(1) 2(1) -0.212840D-03 0.905996D-04 -0.227471D-02 8(1) 3(1) -0.618395D-04 0.271396D-03 0.838381D-03 8(1) 4(1) -0.279532D-03 0.137473D-02 -0.542043D-03 8(1) 5(1) 0.164546D-04 -0.456131D-04 0.215447D-03 8(1) 6(1) 0.735269D-04 -0.429218D-04 0.189186D-03 8(1) 7(1) 0.404789D-02 0.932315D-02 0.216188D-02 9(1) 1(1) 0.209842D-02 0.148649D-02 -0.124855D-02 9(1) 2(1) 0.622797D-04 0.203576D-03 0.112074D-02 9(1) 3(1) -0.270336D-03 -0.212234D-03 -0.252095D-03 9(1) 4(1) -0.256404D-03 -0.100753D-02 0.919738D-04 9(1) 5(1) 0.550867D-03 0.114460D-03 0.142145D-03 9(1) 6(1) -0.992393D-04 -0.187563D-03 0.206856D-03 9(1) 7(1) 0.256177D-02 0.143255D-02 0.151594D-02 9(1) 8(1) -0.292298D-03 -0.102969D-02 -0.632932D-03 10(1) 1(1) -0.185228D-02 -0.907894D-03 0.399641D-03 10(1) 2(1) -0.298498D-03 0.455331D-04 0.117160D-02 10(1) 3(1) -0.140056D-03 -0.915654D-03 0.142552D-03 10(1) 4(1) -0.344727D-03 -0.689426D-03 0.165843D-03 10(1) 5(1) -0.235925D-03 0.146484D-03 -0.131131D-03 10(1) 6(1) 0.125977D-03 0.220348D-03 -0.317252D-03 10(1) 7(1) 0.627270D-03 -0.579696D-03 -0.137453D-02 10(1) 8(1) -0.181442D-03 -0.999090D-03 0.414726D-04 10(1) 9(1) -0.685727D-04 -0.893628D-03 -0.304118D-02 11(1) 1(1) 0.789221D-03 0.551060D-03 -0.402864D-03 11(1) 2(1) -0.481047D-03 0.171314D-02 0.395782D-04 11(1) 3(1) 0.251339D-03 0.733576D-03 -0.122426D-02 11(1) 4(1) 0.268309D-03 0.269440D-03 -0.130934D-02 11(1) 5(1) 0.195408D-03 0.210106D-04 0.127730D-02 11(1) 6(1) -0.373747D-03 -0.226973D-03 -0.516745D-04 11(1) 7(1) 0.232944D-03 0.523078D-03 0.653013D-03 11(1) 8(1) -0.269888D-03 -0.666408D-04 -0.247590D-03 11(1) 9(1) -0.525829D-03 -0.863908D-03 0.154010D-04 11(1) 10(1) 0.985490D-03 0.100120D-02 -0.187332D-02 12(1) 1(1) -0.134192D-03 0.246105D-03 -0.188000D-03 12(1) 2(1) 0.231569D-03 -0.743121D-03 -0.816420D-03 12(1) 3(1) -0.162392D-03 0.280327D-03 -0.144088D-03 12(1) 4(1) 0.424089D-03 -0.384065D-04 0.666133D-03 12(1) 5(1) -0.647437D-04 -0.106448D-02 -0.110997D-02 12(1) 6(1) -0.645185D-03 -0.574591D-03 0.581968D-03 12(1) 7(1) -0.118542D-03 -0.626634D-03 -0.259141D-03 12(1) 8(1) -0.224760D-02 0.616860D-03 0.322474D-03 12(1) 9(1) 0.137903D-03 -0.114010D-03 -0.214559D-03 12(1) 10(1) -0.721087D-03 -0.642434D-03 0.529871D-03 12(1) 11(1) 0.359108D-04 0.234224D-03 -0.478823D-03 13(1) 1(1) 0.683729D-03 0.941397D-04 0.406925D-03 13(1) 2(1) 0.654630D-03 0.589051D-03 -0.765738D-03 13(1) 3(1) 0.214926D-03 0.543962D-04 -0.568447D-03 13(1) 4(1) 0.160893D-05 0.101117D-02 -0.416604D-03 13(1) 5(1) 0.139619D-03 -0.685899D-03 -0.318847D-03 13(1) 6(1) 0.735963D-03 0.178979D-04 0.786341D-03 13(1) 7(1) 0.304370D-04 0.417837D-03 -0.878965D-03 13(1) 8(1) -0.185324D-03 0.769736D-04 -0.401818D-03 13(1) 9(1) -0.936270D-03 -0.684630D-03 0.123495D-02 13(1) 10(1) 0.196332D-02 0.118841D-02 -0.205439D-02 13(1) 11(1) -0.147929D-02 -0.297377D-04 0.104274D-02 13(1) 12(1) 0.808865D-03 0.134083D-03 -0.129862D-02 14(1) 1(1) -0.233157D-03 0.171323D-03 -0.789747D-03 14(1) 2(1) 0.370337D-03 0.112658D-02 0.115439D-03 14(1) 3(1) -0.343535D-03 0.335188D-03 -0.289663D-03 14(1) 4(1) 0.234531D-03 0.492952D-03 -0.132447D-02 14(1) 5(1) 0.740605D-04 0.405518D-03 0.136920D-02 14(1) 6(1) 0.144517D-02 0.340412D-03 0.314115D-03 14(1) 7(1) -0.416912D-03 0.370981D-03 -0.553360D-04 14(1) 8(1) -0.402206D-03 -0.198221D-03 -0.472612D-03 14(1) 9(1) 0.156845D-02 0.164595D-03 -0.946181D-03 14(1) 10(1) -0.209830D-02 -0.102066D-02 0.215577D-02 14(1) 11(1) 0.117100D-02 0.456812D-03 -0.150024D-02 14(1) 12(1) -0.779384D-03 -0.793512D-03 0.205303D-04 14(1) 13(1) 0.150450D-02 0.100794D-02 -0.215581D-02 15(1) 1(1) 0.158029D-03 -0.122126D-03 0.479018D-03 15(1) 2(1) -0.166741D-03 0.179032D-03 -0.501512D-03 15(1) 3(1) 0.213013D-03 0.301710D-03 -0.682971D-03 15(1) 4(1) 0.448567D-03 0.255595D-03 -0.209567D-03 15(1) 5(1) -0.811775D-03 -0.108316D-02 -0.431249D-03 15(1) 6(1) 0.527097D-03 0.302585D-03 -0.174389D-03 15(1) 7(1) 0.946408D-03 -0.117638D-02 -0.249996D-03 15(1) 8(1) -0.476491D-03 -0.392967D-03 -0.150614D-03 15(1) 9(1) -0.164310D-02 0.910146D-03 -0.350526D-03 15(1) 10(1) 0.310000D-04 0.670644D-03 0.152407D-02 15(1) 11(1) -0.583940D-03 0.244226D-03 -0.274740D-03 15(1) 12(1) -0.379622D-04 0.764437D-03 0.302325D-03 15(1) 13(1) -0.552995D-03 0.334908D-03 -0.587708D-03 15(1) 14(1) -0.126153D-02 -0.887668D-03 0.549272D-03 16(1) 1(1) 0.224917D-03 0.152104D-03 0.213186D-03 16(1) 2(1) -0.150891D-03 -0.618853D-04 -0.157611D-02 16(1) 3(1) -0.406294D-04 0.877008D-03 -0.681799D-03 16(1) 4(1) 0.512104D-03 0.120662D-02 0.396419D-04 16(1) 5(1) -0.789233D-03 -0.153006D-02 -0.120206D-02 16(1) 6(1) 0.266210D-03 -0.178663D-04 0.909893D-04 16(1) 7(1) -0.859351D-04 0.720500D-03 0.383977D-03 16(1) 8(1) -0.476609D-03 0.246984D-03 -0.197941D-04 16(1) 9(1) -0.128544D-02 0.962504D-04 -0.764653D-03 16(1) 10(1) 0.214846D-03 -0.202466D-04 0.122602D-02 16(1) 11(1) -0.179516D-03 -0.102742D-03 -0.401474D-03 16(1) 12(1) 0.339888D-03 -0.526657D-03 0.713542D-03 16(1) 13(1) -0.356935D-03 0.701985D-03 -0.103194D-02 16(1) 14(1) -0.136542D-02 -0.848638D-03 0.839960D-03 16(1) 15(1) 0.656273D-02 0.122679D-02 0.861397D-03 17(1) 1(1) -0.234111D-03 -0.143388D-04 0.266445D-03 17(1) 2(1) 0.471658D-03 0.156764D-04 -0.491502D-03 17(1) 3(1) -0.258984D-03 0.540579D-03 0.384335D-03 17(1) 4(1) 0.126601D-02 0.372934D-03 -0.190542D-03 17(1) 5(1) -0.136010D-03 0.268858D-03 -0.563541D-03 17(1) 6(1) 0.127281D-02 0.370332D-04 0.696120D-03 17(1) 7(1) 0.135470D-03 -0.483861D-03 0.725441D-03 17(1) 8(1) 0.296056D-03 0.340901D-04 -0.606058D-03 17(1) 9(1) -0.255859D-03 0.912272D-04 0.322200D-03 17(1) 10(1) 0.564658D-03 0.881731D-04 -0.117453D-02 17(1) 11(1) 0.115844D-02 0.428871D-03 0.325900D-03 17(1) 12(1) -0.261572D-03 -0.336913D-03 0.355964D-03 17(1) 13(1) 0.329563D-03 0.138333D-03 0.725692D-03 17(1) 14(1) 0.156287D-02 0.133682D-02 -0.960931D-03 17(1) 15(1) -0.749797D-03 -0.191868D-03 -0.452942D-03 17(1) 16(1) 0.144023D-04 0.119879D-03 -0.235111D-03 18(1) 1(1) -0.256302D-03 -0.489181D-04 0.255423D-03 18(1) 2(1) 0.445397D-04 0.221588D-03 0.538121D-03 18(1) 3(1) -0.894251D-03 0.398464D-03 0.115456D-03 18(1) 4(1) -0.663858D-04 -0.651679D-03 -0.751869D-03 18(1) 5(1) -0.325360D-04 0.906996D-03 -0.282659D-03 18(1) 6(1) -0.477068D-03 -0.152244D-03 -0.510091D-05 18(1) 7(1) 0.163667D-04 -0.345076D-03 0.654245D-03 18(1) 8(1) -0.764111D-03 -0.204516D-03 -0.228481D-02 18(1) 9(1) -0.235981D-03 0.553218D-03 -0.124247D-03 18(1) 10(1) 0.146943D-02 0.774980D-03 -0.282220D-03 18(1) 11(1) 0.764158D-03 0.666197D-03 0.792989D-03 18(1) 12(1) -0.105374D-02 -0.903164D-03 -0.435086D-03 18(1) 13(1) -0.864957D-04 -0.252769D-03 0.907367D-03 18(1) 14(1) 0.655894D-03 0.886493D-03 0.239285D-03 18(1) 15(1) 0.120240D-02 0.828294D-04 -0.236805D-03 18(1) 16(1) -0.127971D-03 -0.534573D-04 -0.148780D-03 18(1) 17(1) -0.101685D-02 -0.921010D-03 0.972606D-03 19(1) 1(1) -0.683047D-04 -0.107381D-03 0.170338D-04 19(1) 2(1) 0.746912D-03 0.381062D-03 0.603935D-03 19(1) 3(1) -0.396311D-04 -0.844200D-03 0.581122D-04 19(1) 4(1) 0.209455D-03 0.209636D-03 0.243406D-04 19(1) 5(1) 0.219498D-03 -0.186391D-03 0.279523D-03 19(1) 6(1) -0.531516D-03 -0.626035D-03 0.738852D-03 19(1) 7(1) 0.757126D-04 -0.172935D-03 -0.282652D-03 19(1) 8(1) -0.762190D-03 -0.576489D-03 0.204916D-02 19(1) 9(1) 0.632744D-03 0.221932D-03 0.266393D-03 19(1) 10(1) 0.123129D-02 0.764370D-03 -0.832846D-04 19(1) 11(1) -0.198630D-02 -0.117408D-02 0.246829D-03 19(1) 12(1) -0.161529D-02 -0.407927D-03 0.138409D-03 19(1) 13(1) 0.219928D-03 -0.128788D-03 0.559922D-03 19(1) 14(1) 0.820002D-03 -0.331750D-03 0.531342D-03 19(1) 15(1) 0.258736D-03 0.397829D-04 0.318897D-03 19(1) 16(1) -0.116843D-03 0.698515D-04 -0.118760D-03 19(1) 17(1) 0.212727D-03 -0.516630D-03 0.111429D-03 19(1) 18(1) 0.290112D-02 0.138774D-02 0.666143D-03 20(1) 1(1) 0.101723D-03 0.192198D-04 -0.470428D-03 20(1) 2(1) 0.657637D-04 -0.155917D-03 -0.229362D-03 20(1) 3(1) -0.321866D-03 -0.457503D-04 0.192319D-04 20(1) 4(1) -0.466192D-03 0.270877D-03 0.715048D-04 20(1) 5(1) -0.173591D-04 0.685336D-04 -0.860906D-04 20(1) 6(1) 0.142786D-02 0.302513D-02 0.269878D-04 20(1) 7(1) 0.556084D-03 0.114986D-03 -0.299784D-04 20(1) 8(1) -0.111134D-03 -0.441404D-03 0.420541D-04 20(1) 9(1) -0.500289D-03 0.617801D-03 -0.209197D-03 20(1) 10(1) -0.204399D-03 -0.346148D-03 0.214994D-03 20(1) 11(1) 0.471359D-06 0.205549D-03 -0.898887D-04 20(1) 12(1) -0.450492D-03 -0.344589D-06 -0.309593D-04 20(1) 13(1) -0.109649D-03 0.161702D-03 0.414778D-03 20(1) 14(1) 0.194796D-02 0.944008D-03 0.792580D-03 20(1) 15(1) -0.102080D-01 -0.323433D-02 0.502773D-03 20(1) 16(1) -0.166515D-01 -0.573995D-02 -0.485428D-03 20(1) 17(1) 0.763570D-03 -0.130850D-02 0.157493D-02 20(1) 18(1) -0.290163D-02 0.944435D-04 -0.118996D-02 20(1) 19(1) -0.464240D-02 -0.263194D-03 -0.548429D-03 21(1) 1(1) 0.262524D-02 -0.138128D-02 -0.322215D-02 21(1) 2(1) -0.399111D-03 -0.755924D-03 -0.229935D-04 21(1) 3(1) -0.845562D-03 -0.328457D-03 0.327899D-03 21(1) 4(1) 0.590093D-03 0.297073D-03 -0.136806D-03 21(1) 5(1) -0.125085D-02 -0.112576D-03 0.328000D-03 21(1) 6(1) -0.109711D-03 -0.112500D-03 0.174317D-03 21(1) 7(1) 0.249436D-03 -0.199200D-03 -0.511998D-03 21(1) 8(1) 0.110016D-03 -0.457275D-03 -0.215365D-03 21(1) 9(1) -0.327450D-02 -0.434997D-04 0.703031D-04 21(1) 10(1) 0.303643D-02 -0.136608D-03 -0.157634D-02 21(1) 11(1) -0.291445D-02 -0.164138D-02 0.565778D-03 21(1) 12(1) -0.158694D-03 -0.403528D-03 0.770736D-04 21(1) 13(1) -0.118998D-01 -0.289798D-02 -0.118118D-03 21(1) 14(1) 0.197424D-02 0.609393D-03 -0.127934D-02 21(1) 15(1) -0.747072D-02 -0.630988D-03 0.113889D-03 21(1) 16(1) 0.388831D-02 0.286669D-02 0.709697D-03 21(1) 17(1) 0.574679D-02 0.249279D-03 0.308900D-02 21(1) 18(1) 0.370326D-01 0.185114D-02 -0.661791D-03 21(1) 19(1) -0.107414D-01 -0.301633D-02 0.185655D-03 21(1) 20(1) 0.253163D-02 0.322194D-02 0.575562D-02 22(1) 1(1) -0.500589D-03 0.515300D-03 0.493310D-03 22(1) 2(1) 0.610441D-03 0.145235D-03 -0.146911D-03 22(1) 3(1) 0.751752D-04 0.403924D-04 0.211119D-03 22(1) 4(1) -0.438613D-03 0.184515D-03 0.649860D-04 22(1) 5(1) -0.115680D-02 0.105856D-02 0.179802D-03 22(1) 6(1) 0.112001D-04 -0.600437D-03 -0.351900D-04 22(1) 7(1) 0.160335D-03 0.261782D-03 0.198238D-03 22(1) 8(1) -0.443051D-03 -0.356984D-03 0.143174D-03 22(1) 9(1) -0.960215D-03 0.647449D-03 -0.602696D-04 22(1) 10(1) -0.209557D-02 -0.267832D-03 0.417604D-03 22(1) 11(1) 0.879612D-03 0.333632D-03 -0.250720D-04 22(1) 12(1) 0.197893D-02 -0.684981D-02 0.348985D-04 22(1) 13(1) -0.186556D-01 -0.545207D-02 -0.443124D-03 22(1) 14(1) 0.183637D-02 -0.285958D-03 0.777504D-04 22(1) 15(1) 0.511414D-02 -0.995673D-03 0.275014D-03 22(1) 16(1) 0.156691D-02 -0.190778D-02 0.830361D-05 22(1) 17(1) 0.482691D-02 0.116871D-03 -0.169617D-02 22(1) 18(1) -0.566429D-02 0.510950D-03 0.102541D-02 22(1) 19(1) -0.256495D-02 0.270894D-03 -0.145589D-02 22(1) 20(1) -0.234894D-03 0.302845D-03 -0.640309D-03 22(1) 21(1) 0.815249D-02 0.284381D-02 -0.479034D-02 23(1) 1(1) 0.659704D-03 -0.388639D-03 -0.805466D-03 23(1) 2(1) 0.825833D-03 0.605877D-03 -0.300389D-03 23(1) 3(1) -0.114715D-02 0.942837D-04 -0.435418D-05 23(1) 4(1) 0.323098D-03 -0.196178D-03 -0.390535D-04 23(1) 5(1) 0.283756D-03 -0.740048D-04 -0.400063D-03 23(1) 6(1) 0.349926D-03 -0.126812D-02 -0.409416D-03 23(1) 7(1) 0.371375D-03 -0.119095D-04 0.127921D-03 23(1) 8(1) 0.146778D-02 0.308883D-03 0.233689D-03 23(1) 9(1) 0.994928D-03 -0.314676D-03 -0.637448D-03 23(1) 10(1) 0.923536D-03 -0.602895D-03 -0.294692D-03 23(1) 11(1) -0.222521D-02 -0.325413D-02 0.761526D-03 23(1) 12(1) -0.124478D-02 0.537783D-03 0.871839D-03 23(1) 13(1) 0.935169D-02 0.232794D-02 0.112844D-02 23(1) 14(1) -0.307754D-02 -0.490860D-02 0.141509D-02 23(1) 15(1) -0.733881D-02 -0.126382D-02 -0.386601D-03 23(1) 16(1) 0.333478D-02 0.108137D-02 0.921840D-03 23(1) 17(1) 0.268405D-02 -0.433265D-02 -0.191658D-02 23(1) 18(1) 0.552815D-03 -0.524837D-03 -0.189655D-02 23(1) 19(1) -0.768352D-03 -0.320054D-02 -0.125943D-02 23(1) 20(1) 0.242416D-03 0.312634D-03 0.711245D-03 23(1) 21(1) -0.519815D-02 -0.287762D-02 0.935552D-02 23(1) 22(1) 0.260007D-02 0.366578D-03 -0.341956D-02 24(1) 1(1) 0.440428D-03 0.473385D-03 0.102964D-02 24(1) 2(1) -0.226304D-03 -0.378283D-03 -0.287669D-03 24(1) 3(1) -0.105903D-02 -0.165317D-03 -0.393764D-04 24(1) 4(1) 0.627448D-03 -0.429175D-04 0.586234D-03 24(1) 5(1) -0.429061D-03 -0.366093D-03 0.156438D-02 24(1) 6(1) 0.309471D-03 0.266595D-03 0.381510D-05 24(1) 7(1) 0.982129D-04 0.116143D-04 0.777490D-03 24(1) 8(1) 0.362378D-03 0.250221D-03 -0.417595D-03 24(1) 9(1) 0.154826D-03 -0.265932D-04 0.202732D-02 24(1) 10(1) 0.119640D-03 0.111074D-02 -0.699449D-03 24(1) 11(1) 0.733427D-03 0.913269D-04 0.920471D-03 24(1) 12(1) 0.888897D-03 0.873368D-03 -0.104574D-02 24(1) 13(1) 0.530020D-03 -0.349540D-04 0.832040D-03 24(1) 14(1) 0.165153D-02 0.724048D-03 -0.150241D-03 24(1) 15(1) -0.634046D-02 -0.112757D-02 -0.504380D-02 24(1) 16(1) -0.449152D-02 0.115725D-03 -0.534065D-02 24(1) 17(1) -0.216367D-02 -0.134578D-02 0.559810D-03 24(1) 18(1) -0.222653D-02 -0.176746D-05 0.140589D-02 24(1) 19(1) -0.689398D-03 0.940996D-03 -0.134875D-02 24(1) 20(1) 0.195297D-03 0.750765D-03 -0.179572D-03 24(1) 21(1) 0.401851D-02 0.266640D-02 -0.209896D-02 24(1) 22(1) -0.147338D-02 -0.219355D-03 -0.304281D-03 24(1) 23(1) 0.143499D-02 -0.294695D-02 -0.212533D-02 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.151664D-01 -0.883399D-02 0.132469D-01 2(1) -0.374589D-02 -0.135100D-02 -0.137056D-01 3(1) 0.804784D-02 0.215845D-01 -0.217412D-02 4(1) 0.162876D-02 0.345581D-02 -0.290014D-02 5(1) -0.449024D-02 -0.156070D-01 -0.137506D-01 6(1) 0.638050D-03 0.541398D-02 -0.711711D-02 7(1) -0.366027D-03 0.622119D-02 0.458039D-03 8(1) -0.580300D-02 0.678043D-02 -0.632899D-03 9(1) -0.270537D-01 -0.972380D-02 -0.260890D-02 10(1) 0.733071D-02 0.467841D-02 0.299076D-02 11(1) -0.848926D-02 -0.244004D-02 -0.969536D-03 12(1) -0.561422D-02 -0.603054D-02 0.370107D-02 13(1) -0.336812D-01 -0.686214D-02 -0.128253D-01 14(1) 0.168029D-01 0.125139D-01 -0.940712D-02 15(1) 0.613179D-01 0.918796D-02 -0.284349D-02 16(1) 0.552747D-01 0.222025D-01 0.714122D-02 17(1) -0.215729D-01 0.181801D-02 -0.122584D-01 18(1) 0.228281D-01 -0.779259D-02 -0.670675D-02 19(1) 0.175427D-01 0.560886D-02 0.582789D-02 20(1) -0.447119D-02 0.690267D-02 -0.531247D-02 21(1) -0.642030D-01 0.834333D-01 0.490618D-01 22(1) -0.236987D-01 0.510634D-01 0.106350D-01 23(1) -0.796860D-01 0.126360D+00 0.845264D-01 24(1) -0.355651D-01 -0.385667D-01 0.268148D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.402813D-02 -0.287920D-02 0.327339D-02 2(2) -0.505999D-03 -0.195728D-02 -0.493799D-03 3(2) -0.495532D-03 0.628607D-03 -0.191567D-02 4(2) -0.205755D-03 -0.119146D-02 0.604490D-03 5(2) -0.181956D-03 0.971619D-03 0.141966D-02 6(2) 0.956276D-03 0.103606D-02 -0.117604D-02 7(2) -0.218175D-02 -0.531784D-02 0.192440D-01 8(2) 0.428977D-02 0.845113D-02 0.303920D-03 9(2) -0.963685D-03 -0.281855D-02 0.763216D-03 10(2) -0.225436D-02 -0.270536D-02 0.379342D-03 11(2) -0.406062D-03 -0.984450D-03 0.400300D-03 12(2) -0.174176D-03 -0.103154D-02 0.789612D-04 13(2) -0.652632D-03 -0.109278D-02 0.112754D-02 14(2) -0.315487D-03 -0.849989D-03 0.151672D-02 15(2) 0.313168D-02 0.509436D-03 0.167605D-03 16(2) 0.179450D-02 0.697785D-03 0.110741D-02 17(2) 0.746840D-03 -0.201049D-03 -0.212105D-03 18(2) 0.183544D-02 0.240992D-02 0.717975D-03 19(2) 0.299206D-02 0.232576D-02 -0.867486D-03 20(2) -0.120585D-02 0.185312D-02 0.194762D-02 21(2) -0.701242D-02 -0.786041D-03 0.284421D-01 22(2) -0.124960D-02 -0.785389D-03 0.199856D-03 23(2) 0.296471D-02 0.314091D-02 -0.289798D-02 24(2) 0.194508D-02 -0.143227D-02 0.116174D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.233382D-03 0.143890D-03 -0.555673D-04 3(1) 1(1) 0.582740D-03 0.328714D-03 -0.231105D-03 3(1) 2(1) 0.340859D-03 0.221581D-02 0.722582D-03 4(1) 1(1) -0.184154D-03 -0.168425D-03 0.114166D-03 4(1) 2(1) 0.212497D-03 -0.559151D-03 0.179495D-02 4(1) 3(1) -0.166031D-03 -0.479809D-03 -0.842669D-03 5(1) 1(1) 0.349115D-03 0.362204D-03 -0.313980D-03 5(1) 2(1) 0.163610D-03 0.583126D-03 0.711016D-03 5(1) 3(1) 0.213029D-03 0.285776D-03 0.111833D-02 5(1) 4(1) 0.161978D-04 -0.337516D-03 -0.827205D-03 6(1) 1(1) 0.762366D-05 -0.117529D-04 0.135534D-04 6(1) 2(1) -0.173409D-03 -0.172989D-03 0.353190D-03 6(1) 3(1) 0.553677D-04 -0.975594D-04 0.354013D-04 6(1) 4(1) -0.261628D-03 -0.167001D-03 0.311687D-04 6(1) 5(1) -0.140634D-04 0.606276D-04 -0.579641D-04 7(1) 1(1) 0.109393D-03 0.250673D-03 -0.380027D-03 7(1) 2(1) 0.434357D-04 -0.260531D-03 0.153721D-03 7(1) 3(1) 0.356326D-03 -0.816651D-03 0.243561D-02 7(1) 4(1) 0.635070D-04 0.388565D-03 -0.734092D-03 7(1) 5(1) -0.444938D-03 0.178509D-02 0.119687D-02 7(1) 6(1) 0.672777D-04 0.837273D-04 -0.654616D-04 8(1) 1(1) -0.114125D-03 -0.756021D-04 0.105899D-03 8(1) 2(1) -0.212840D-03 0.905996D-04 -0.227471D-02 8(1) 3(1) -0.618395D-04 0.271396D-03 0.838381D-03 8(1) 4(1) -0.279532D-03 0.137473D-02 -0.542043D-03 8(1) 5(1) 0.164546D-04 -0.456131D-04 0.215447D-03 8(1) 6(1) 0.735269D-04 -0.429218D-04 0.189186D-03 8(1) 7(1) 0.404789D-02 0.932315D-02 0.216188D-02 9(1) 1(1) 0.209842D-02 0.148649D-02 -0.124855D-02 9(1) 2(1) 0.622797D-04 0.203576D-03 0.112074D-02 9(1) 3(1) -0.270336D-03 -0.212234D-03 -0.252095D-03 9(1) 4(1) -0.256404D-03 -0.100753D-02 0.919738D-04 9(1) 5(1) 0.550867D-03 0.114460D-03 0.142145D-03 9(1) 6(1) -0.992393D-04 -0.187563D-03 0.206856D-03 9(1) 7(1) 0.256177D-02 0.143255D-02 0.151594D-02 9(1) 8(1) -0.292298D-03 -0.102969D-02 -0.632932D-03 10(1) 1(1) -0.185228D-02 -0.907894D-03 0.399641D-03 10(1) 2(1) -0.298498D-03 0.455331D-04 0.117160D-02 10(1) 3(1) -0.140056D-03 -0.915654D-03 0.142552D-03 10(1) 4(1) -0.344727D-03 -0.689426D-03 0.165843D-03 10(1) 5(1) -0.235925D-03 0.146484D-03 -0.131131D-03 10(1) 6(1) 0.125977D-03 0.220348D-03 -0.317252D-03 10(1) 7(1) 0.627270D-03 -0.579696D-03 -0.137453D-02 10(1) 8(1) -0.181442D-03 -0.999090D-03 0.414726D-04 10(1) 9(1) -0.685727D-04 -0.893628D-03 -0.304118D-02 11(1) 1(1) 0.789221D-03 0.551060D-03 -0.402864D-03 11(1) 2(1) -0.481047D-03 0.171314D-02 0.395782D-04 11(1) 3(1) 0.251339D-03 0.733576D-03 -0.122426D-02 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-0.250720D-04 22(1) 12(1) 0.197893D-02 -0.684981D-02 0.348985D-04 22(1) 13(1) -0.186556D-01 -0.545207D-02 -0.443124D-03 22(1) 14(1) 0.183637D-02 -0.285958D-03 0.777504D-04 22(1) 15(1) 0.511414D-02 -0.995673D-03 0.275014D-03 22(1) 16(1) 0.638835D-02 0.234206D-02 -0.295635D-02 22(1) 17(1) 0.482691D-02 0.116871D-03 -0.169617D-02 22(1) 18(1) -0.566429D-02 0.510950D-03 0.102541D-02 22(1) 19(1) -0.256495D-02 0.270894D-03 -0.145589D-02 22(1) 20(1) -0.234894D-03 0.302845D-03 -0.640309D-03 22(1) 21(1) 0.815249D-02 0.284381D-02 -0.479034D-02 23(1) 1(1) 0.659704D-03 -0.388639D-03 -0.805466D-03 23(1) 2(1) 0.825833D-03 0.605877D-03 -0.300389D-03 23(1) 3(1) -0.114715D-02 0.942837D-04 -0.435418D-05 23(1) 4(1) 0.323098D-03 -0.196178D-03 -0.390535D-04 23(1) 5(1) 0.283756D-03 -0.740048D-04 -0.400063D-03 23(1) 6(1) 0.349926D-03 -0.126812D-02 -0.409416D-03 23(1) 7(1) 0.371375D-03 -0.119095D-04 0.127921D-03 23(1) 8(1) 0.146778D-02 0.308883D-03 0.233689D-03 23(1) 9(1) 0.994928D-03 -0.314676D-03 -0.637448D-03 23(1) 10(1) 0.923536D-03 -0.602895D-03 -0.294692D-03 23(1) 11(1) -0.222521D-02 -0.325413D-02 0.761526D-03 23(1) 12(1) -0.124478D-02 0.537783D-03 0.871839D-03 23(1) 13(1) 0.935169D-02 0.232794D-02 0.112844D-02 23(1) 14(1) -0.307754D-02 -0.490860D-02 0.141509D-02 23(1) 15(1) -0.733881D-02 -0.126382D-02 -0.386601D-03 23(1) 16(1) 0.333478D-02 0.108137D-02 0.921840D-03 23(1) 17(1) 0.268405D-02 -0.433265D-02 -0.191658D-02 23(1) 18(1) 0.552815D-03 -0.524837D-03 -0.189655D-02 23(1) 19(1) -0.768352D-03 -0.320054D-02 -0.125943D-02 23(1) 20(1) 0.242416D-03 0.312634D-03 0.711245D-03 23(1) 21(1) -0.519815D-02 -0.287762D-02 0.935552D-02 23(1) 22(1) 0.260007D-02 0.366578D-03 -0.341956D-02 24(1) 1(1) 0.440428D-03 0.473385D-03 0.102964D-02 24(1) 2(1) -0.226304D-03 -0.378283D-03 -0.287669D-03 24(1) 3(1) -0.105903D-02 -0.165317D-03 -0.393764D-04 24(1) 4(1) 0.627448D-03 -0.429175D-04 0.586234D-03 24(1) 5(1) -0.429061D-03 -0.366093D-03 0.156438D-02 24(1) 6(1) 0.309471D-03 0.266595D-03 0.381510D-05 24(1) 7(1) 0.982129D-04 0.116143D-04 0.777490D-03 24(1) 8(1) 0.362378D-03 0.250221D-03 -0.417595D-03 24(1) 9(1) 0.154826D-03 -0.265932D-04 0.202732D-02 24(1) 10(1) 0.119640D-03 0.111074D-02 -0.699449D-03 24(1) 11(1) 0.733427D-03 0.913269D-04 0.920471D-03 24(1) 12(1) 0.888897D-03 0.873368D-03 -0.104574D-02 24(1) 13(1) 0.530020D-03 -0.349540D-04 0.832040D-03 24(1) 14(1) 0.165153D-02 0.724048D-03 -0.150241D-03 24(1) 15(1) -0.634046D-02 -0.112757D-02 -0.504380D-02 24(1) 16(1) -0.449152D-02 0.115725D-03 -0.534065D-02 24(1) 17(1) -0.216367D-02 -0.134578D-02 0.559810D-03 24(1) 18(1) -0.222653D-02 -0.176746D-05 0.140589D-02 24(1) 19(1) -0.689398D-03 0.940996D-03 -0.134875D-02 24(1) 20(1) 0.195297D-03 0.750765D-03 -0.179572D-03 24(1) 21(1) 0.401851D-02 0.266640D-02 -0.209896D-02 24(1) 22(1) -0.147338D-02 -0.219355D-03 -0.304281D-03 24(1) 23(1) 0.143499D-02 -0.294695D-02 -0.212533D-02 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3825.753 3643.387 33.75462530 28.52943636 2(1) 3110.741 2984.309 15.91212154 9.84449633 3(1) 3080.853 2958.116 14.97554237 25.64708717 4(1) 3049.351 2929.106 14.03935964 1.09128592 5(1) 3020.408 2866.126 27.23426451 21.01737911 6(1) 2663.895 2532.194 2.55701097 3.29576228 7(1) 1505.908 1466.661 2.51061204 0.92741472 8(1) 1474.330 1430.559 2.78935299 1.85447947 9(1) 1407.610 1387.378 27.62538722 18.72113691 10(1) 1371.809 1325.213 9.22101561 1.81495845 11(1) 1308.852 1271.511 7.05507489 1.62589284 12(1) 1261.706 1233.320 2.69307922 1.62945395 13(1) 1161.027 1131.259 30.65725463 24.65837842 14(1) 1059.260 1042.343 3.48139111 8.90286196 15(1) 1045.586 1015.430 93.23570569 63.34862538 16(1) 1020.828 989.127 53.39528834 57.65284710 17(1) 867.930 849.883 8.35249757 8.51883337 18(1) 756.779 752.671 4.76768280 7.64029027 19(1) 712.884 693.699 6.66442863 4.19212054 20(1) 384.590 376.170 6.29059187 0.58395819 21(1) 284.507 151.436 115.82691062 33.08305782 22(1) 242.284 382.258 4.06204462 20.31794874 23(1) 206.940 90.710 27.06156085 43.27765857 24(1) 126.145 124.995 7.15453911 7.02652535 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7651.507 7114.801 4.05921044 2(2) 6221.482 5892.253 0.41324426 3(2) 6161.707 5809.624 0.40553942 4(2) 6098.702 5762.180 0.17051276 5(2) 6040.817 5688.469 0.27567594 6(2) 5327.791 4951.680 0.27031112 7(2) 3011.816 2940.898 19.21068166 8(2) 2948.660 2844.107 4.14133570 9(2) 2815.219 2723.351 0.41700528 10(2) 2743.618 2661.713 0.54074020 11(2) 2617.704 2545.483 0.05335214 12(2) 2523.412 2459.941 0.04384569 13(2) 2322.055 2259.455 0.10579742 14(2) 2118.520 2071.470 0.10474420 15(2) 2091.173 2023.059 0.33072937 16(2) 2041.656 1981.540 0.15831218 17(2) 1735.860 1696.458 0.01766983 18(2) 1513.559 1490.335 0.23391401 19(2) 1425.768 1400.599 0.34281105 20(2) 769.180 752.191 0.10574816 21(2) 569.015 334.051 4.64552814 22(2) 484.569 474.169 0.01703359 23(2) 413.881 348.222 0.15255602 24(2) 252.291 246.737 0.02870651 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6936.494 6612.911 0.00838080 3(1) 1(1) 6906.607 6586.386 0.05344220 3(1) 2(1) 6191.594 5863.791 0.52684422 4(1) 1(1) 6875.104 6560.347 0.00800121 4(1) 2(1) 6160.092 5816.671 0.33718830 4(1) 3(1) 6130.204 5848.918 0.09167507 5(1) 1(1) 6846.162 6535.625 0.03721884 5(1) 2(1) 6131.149 5848.684 0.08262373 5(1) 3(1) 6101.262 5802.423 0.12945765 5(1) 4(1) 6069.759 5805.989 0.07507229 6(1) 1(1) 6489.649 6175.655 0.00003800 6(1) 2(1) 5774.636 5501.883 0.01645989 6(1) 3(1) 5744.749 5477.412 0.00122734 6(1) 4(1) 5713.246 5448.459 0.00858596 6(1) 5(1) 5684.304 5424.882 0.00063546 7(1) 1(1) 5331.662 5109.224 0.01813848 7(1) 2(1) 4616.649 4433.209 0.00670486 7(1) 3(1) 4586.762 4403.759 0.47967056 7(1) 4(1) 4555.259 4384.989 0.04927503 7(1) 5(1) 4526.316 4336.373 0.33826830 7(1) 6(1) 4169.803 3998.737 0.00102455 8(1) 1(1) 5300.083 5079.665 0.00246411 8(1) 2(1) 4585.071 4392.105 0.37183420 8(1) 3(1) 4555.183 4379.988 0.05535115 8(1) 4(1) 4523.681 4331.181 0.15864322 8(1) 5(1) 4494.738 4331.242 0.00342065 8(1) 6(1) 4138.225 3968.031 0.00276570 8(1) 7(1) 2980.238 2895.854 5.06381451 9(1) 1(1) 5233.363 5011.521 0.66320604 9(1) 2(1) 4518.350 4339.257 0.09144874 9(1) 3(1) 4488.463 4311.694 0.01268543 9(1) 4(1) 4456.961 4288.185 0.07564553 9(1) 5(1) 4428.018 4274.073 0.02330883 9(1) 6(1) 4071.505 3901.945 0.00554909 9(1) 7(1) 2913.518 2834.254 0.50088537 9(1) 8(1) 2881.940 2804.871 0.07023688 10(1) 1(1) 5197.563 4973.804 0.35560481 10(1) 2(1) 4482.550 4306.724 0.10209229 10(1) 3(1) 4452.663 4282.189 0.06091086 10(1) 4(1) 4421.160 4255.297 0.04283832 10(1) 5(1) 4392.218 4230.413 0.00646120 10(1) 6(1) 4035.704 3869.537 0.01034403 10(1) 7(1) 2877.717 2801.368 0.11880604 10(1) 8(1) 2846.139 2773.020 0.04638050 10(1) 9(1) 2779.419 2698.190 0.43922318 11(1) 1(1) 5134.606 4916.486 0.08669115 11(1) 2(1) 4419.593 4242.509 0.21764000 11(1) 3(1) 4389.705 4218.989 0.14348667 11(1) 4(1) 4358.203 4188.681 0.12609745 11(1) 5(1) 4329.260 4164.627 0.11263716 11(1) 6(1) 3972.747 3806.583 0.01195119 11(1) 7(1) 2814.760 2737.106 0.03343434 11(1) 8(1) 2783.182 2707.047 0.00607515 11(1) 9(1) 2716.462 2638.109 0.04370746 11(1) 10(1) 2680.661 2607.493 0.23152285 12(1) 1(1) 5087.460 4876.072 0.00899547 12(1) 2(1) 4372.447 4197.720 0.08649533 12(1) 3(1) 4342.559 4177.706 0.00850522 12(1) 4(1) 4311.057 4153.087 0.04203866 12(1) 5(1) 4282.114 4125.646 0.15829827 12(1) 6(1) 3925.601 3765.376 0.06616637 12(1) 7(1) 2767.614 2700.528 0.02072389 12(1) 8(1) 2736.036 2668.522 0.23924397 12(1) 9(1) 2669.316 2600.833 0.00328737 12(1) 10(1) 2633.515 2566.207 0.05042788 12(1) 11(1) 2570.558 2502.902 0.01156881 13(1) 1(1) 4986.781 4771.751 0.04960503 13(1) 2(1) 4271.768 4098.407 0.09038775 13(1) 3(1) 4241.881 4074.227 0.02456269 13(1) 4(1) 4210.378 4046.421 0.07837384 13(1) 5(1) 4181.436 4022.296 0.03853625 13(1) 6(1) 3824.923 3660.660 0.06878356 13(1) 7(1) 2666.935 2597.309 0.03987783 13(1) 8(1) 2635.357 2566.686 0.00838486 13(1) 9(1) 2568.637 2495.438 0.11599768 13(1) 10(1) 2532.836 2463.642 0.37851751 13(1) 11(1) 2469.879 2402.497 0.12747558 13(1) 12(1) 2422.733 2359.887 0.09013871 14(1) 1(1) 4885.013 4676.924 0.05357863 14(1) 2(1) 4170.001 4005.729 0.09209193 14(1) 3(1) 4140.113 3980.944 0.02026044 14(1) 4(1) 4108.611 3953.118 0.13137711 14(1) 5(1) 4079.668 3927.378 0.13003936 14(1) 6(1) 3723.155 3564.382 0.13293693 14(1) 7(1) 2565.168 2499.073 0.01272808 14(1) 8(1) 2533.590 2470.393 0.01697940 14(1) 9(1) 2466.869 2404.105 0.13168439 14(1) 10(1) 2431.069 2371.170 0.38752150 14(1) 11(1) 2368.112 2310.346 0.14331923 14(1) 12(1) 2320.966 2268.241 0.04545684 14(1) 13(1) 2220.287 2165.214 0.27794961 15(1) 1(1) 4871.340 4658.932 0.02032145 15(1) 2(1) 4156.327 3986.400 0.02010082 15(1) 3(1) 4126.440 3962.823 0.03868768 15(1) 4(1) 4094.937 3934.190 0.01977957 15(1) 5(1) 4065.995 3910.632 0.12781100 15(1) 6(1) 3709.482 3547.317 0.02296677 15(1) 7(1) 2551.494 2480.241 0.09406975 15(1) 8(1) 2519.916 2450.535 0.01603842 15(1) 9(1) 2453.196 2377.613 0.14057637 15(1) 10(1) 2417.395 2350.091 0.10555282 15(1) 11(1) 2354.438 2285.282 0.01762009 15(1) 12(1) 2307.292 2246.107 0.02463246 15(1) 13(1) 2206.614 2142.359 0.02648393 15(1) 14(1) 2104.846 2048.290 0.08893309 16(1) 1(1) 4846.582 4637.116 0.00894909 16(1) 2(1) 4131.569 3965.586 0.16123727 16(1) 3(1) 4101.682 3941.066 0.07886131 16(1) 4(1) 4070.179 3912.551 0.10896409 16(1) 5(1) 4041.237 3886.912 0.27751997 16(1) 6(1) 3684.724 3527.064 0.00453891 16(1) 7(1) 2526.736 2459.238 0.02683989 16(1) 8(1) 2495.158 2430.113 0.01135544 16(1) 9(1) 2428.438 2361.854 0.08591779 16(1) 10(1) 2392.637 2328.435 0.05843454 16(1) 11(1) 2329.680 2267.340 0.00748902 16(1) 12(1) 2282.534 2225.689 0.03251204 16(1) 13(1) 2181.856 2123.463 0.05794611 16(1) 14(1) 2080.088 2028.289 0.10806718 16(1) 15(1) 2066.415 2000.264 1.46791140 17(1) 1(1) 4693.684 4493.250 0.00916877 17(1) 2(1) 3978.671 3819.983 0.02872104 17(1) 3(1) 3948.784 3793.562 0.03114746 17(1) 4(1) 3917.281 3767.348 0.10848463 17(1) 5(1) 3888.339 3741.907 0.02474544 17(1) 6(1) 3531.825 3371.870 0.11499712 17(1) 7(1) 2373.838 2312.893 0.02916780 17(1) 8(1) 2342.260 2286.106 0.01688611 17(1) 9(1) 2275.540 2219.561 0.00638358 17(1) 10(1) 2239.739 2186.985 0.06042461 17(1) 11(1) 2176.782 2123.463 0.05612492 17(1) 12(1) 2129.636 2082.241 0.01040739 17(1) 13(1) 2028.958 1979.445 0.02097626 17(1) 14(1) 1927.190 1883.612 0.15718530 17(1) 15(1) 1913.516 1863.308 0.02426539 17(1) 16(1) 1888.758 1842.386 0.00208420 18(1) 1(1) 4582.533 4388.117 0.00947428 18(1) 2(1) 3867.520 3713.868 0.02048818 18(1) 3(1) 3837.633 3688.429 0.05804568 18(1) 4(1) 3806.130 3661.991 0.05897057 18(1) 5(1) 3777.188 3636.610 0.05321427 18(1) 6(1) 3420.675 3276.205 0.01330618 18(1) 7(1) 2262.687 2207.343 0.01956666 18(1) 8(1) 2231.109 2174.367 0.20585142 18(1) 9(1) 2164.389 2114.099 0.01291294 18(1) 10(1) 2128.588 2081.692 0.09572190 18(1) 11(1) 2065.631 2017.513 0.05412369 18(1) 12(1) 2018.485 1978.304 0.06776997 18(1) 13(1) 1917.807 1874.761 0.02716282 18(1) 14(1) 1816.039 1779.631 0.03669659 18(1) 15(1) 1802.366 1760.433 0.04301080 18(1) 16(1) 1777.608 1739.105 0.00116510 18(1) 17(1) 1624.710 1595.190 0.07306031 19(1) 1(1) 4538.638 4345.150 0.00116008 19(1) 2(1) 3823.625 3671.861 0.06349545 19(1) 3(1) 3793.737 3647.489 0.04238838 19(1) 4(1) 3762.235 3617.790 0.00517973 19(1) 5(1) 3733.292 3594.679 0.00937539 19(1) 6(1) 3376.779 3231.063 0.06385284 19(1) 7(1) 2218.792 2167.815 0.00405583 19(1) 8(1) 2187.214 2137.968 0.17700203 19(1) 9(1) 2120.494 2071.229 0.01746128 19(1) 10(1) 2084.693 2038.753 0.06957290 19(1) 11(1) 2021.736 1974.605 0.17218830 19(1) 12(1) 1974.590 1934.250 0.08754057 19(1) 13(1) 1873.911 1831.428 0.01122471 19(1) 14(1) 1772.144 1736.619 0.02994493 19(1) 15(1) 1758.470 1716.372 0.00473135 19(1) 16(1) 1733.712 1696.080 0.00089638 19(1) 17(1) 1580.814 1550.488 0.00814970 19(1) 18(1) 1469.663 1451.573 0.82815483 20(1) 1(1) 4210.343 4019.763 0.01510362 20(1) 2(1) 3495.331 3347.084 0.00440356 20(1) 3(1) 3465.443 3321.932 0.00570563 20(1) 4(1) 3433.941 3294.843 0.01578422 20(1) 5(1) 3404.998 3269.737 0.00065710 20(1) 6(1) 3048.485 2908.332 0.52706761 20(1) 7(1) 1890.498 1842.446 0.00964771 20(1) 8(1) 1858.920 1812.570 0.00613349 20(1) 9(1) 1792.200 1742.795 0.01907113 20(1) 10(1) 1756.399 1712.059 0.00576187 20(1) 11(1) 1693.442 1650.886 0.00134557 20(1) 12(1) 1646.296 1610.451 0.00531771 20(1) 13(1) 1545.617 1507.230 0.00513089 20(1) 14(1) 1443.850 1411.831 0.12149293 20(1) 15(1) 1430.176 1391.724 2.58996089 20(1) 16(1) 1405.418 1369.183 6.88360893 20(1) 17(1) 1252.520 1224.913 0.09473125 20(1) 18(1) 1141.369 1118.908 0.17837726 20(1) 19(1) 1097.474 1076.849 0.38228757 21(1) 1(1) 4110.261 3850.986 1.19625897 21(1) 2(1) 3395.248 3174.085 0.03758673 21(1) 3(1) 3365.361 3141.985 0.04733910 21(1) 4(1) 3333.858 3124.760 0.02303323 21(1) 5(1) 3304.916 3102.494 0.08465266 21(1) 6(1) 2948.403 2736.505 0.00244084 21(1) 7(1) 1790.415 1672.115 0.00985766 21(1) 8(1) 1758.837 1641.576 0.00711348 21(1) 9(1) 1692.117 1567.515 0.27235551 21(1) 10(1) 1656.316 1544.348 0.29319490 21(1) 11(1) 1593.359 1478.303 0.27550477 21(1) 12(1) 1546.213 1439.249 0.00452068 21(1) 13(1) 1445.535 1338.303 3.25126790 21(1) 14(1) 1343.767 1245.943 0.11915877 21(1) 15(1) 1330.094 1214.882 1.10612379 21(1) 16(1) 1305.336 1201.109 0.64048438 21(1) 17(1) 1152.438 1054.394 0.72789937 21(1) 18(1) 1041.287 945.807 21.06443796 21(1) 19(1) 997.391 906.873 1.82854596 21(1) 20(1) 669.097 572.924 0.46313129 22(1) 1(1) 4068.038 3880.584 0.04772756 22(1) 2(1) 3353.025 3208.176 0.02157702 22(1) 3(1) 3323.138 3183.274 0.00267308 22(1) 4(1) 3291.635 3155.507 0.01178636 22(1) 5(1) 3262.693 3130.274 0.12627687 22(1) 6(1) 2906.180 2768.019 0.01622185 22(1) 7(1) 1748.193 1704.461 0.00368587 22(1) 8(1) 1716.614 1673.961 0.00933150 22(1) 9(1) 1649.894 1608.673 0.03503434 22(1) 10(1) 1614.094 1574.295 0.11823082 22(1) 11(1) 1551.136 1513.206 0.02170302 22(1) 12(1) 1503.991 1469.848 1.21007427 22(1) 13(1) 1403.312 1366.961 8.36663646 22(1) 14(1) 1301.544 1273.071 0.07133383 22(1) 15(1) 1287.871 1252.725 0.55223462 22(1) 16(1) 1263.113 1230.145 1.09638477 22(1) 17(1) 1110.215 1086.504 0.46080682 22(1) 18(1) 999.064 980.926 0.53051417 22(1) 19(1) 955.168 938.336 0.13329460 22(1) 20(1) 626.874 613.303 0.00553094 22(1) 21(1) 526.792 439.908 0.69456493 23(1) 1(1) 4032.694 3825.550 0.07651147 23(1) 2(1) 3317.681 3154.083 0.05819373 23(1) 3(1) 3287.794 3127.998 0.06711104 23(1) 4(1) 3256.291 3101.246 0.00725221 23(1) 5(1) 3227.349 3074.208 0.01224910 23(1) 6(1) 2870.836 2704.272 0.08312803 23(1) 7(1) 1712.849 1648.967 0.00412369 23(1) 8(1) 1681.270 1619.890 0.06045026 23(1) 9(1) 1614.550 1553.920 0.03762681 23(1) 10(1) 1578.750 1520.849 0.03209734 23(1) 11(1) 1515.793 1458.233 0.38068989 23(1) 12(1) 1468.647 1415.276 0.05956223 23(1) 13(1) 1367.968 1310.035 1.99730805 23(1) 14(1) 1266.200 1217.728 0.70140211 23(1) 15(1) 1252.527 1197.791 1.07857594 23(1) 16(1) 1227.769 1176.985 0.25045011 23(1) 17(1) 1074.871 1033.371 0.49616681 23(1) 18(1) 963.720 925.955 0.06264879 23(1) 19(1) 919.825 888.442 0.17869259 23(1) 20(1) 591.530 558.346 0.00598914 23(1) 21(1) 491.448 383.702 0.76321305 23(1) 22(1) 449.225 414.299 0.12471190 24(1) 1(1) 3951.899 3768.341 0.09020860 24(1) 2(1) 3236.886 3095.362 0.01388834 24(1) 3(1) 3206.999 3070.903 0.05721084 24(1) 4(1) 3175.496 3043.657 0.03643483 24(1) 5(1) 3146.554 3017.732 0.13514307 24(1) 6(1) 2790.041 2656.542 0.00717835 24(1) 7(1) 1632.054 1591.905 0.01583558 24(1) 8(1) 1600.475 1561.277 0.00931226 24(1) 9(1) 1533.755 1494.683 0.10008030 24(1) 10(1) 1497.955 1462.256 0.04113859 24(1) 11(1) 1434.998 1398.745 0.03156529 24(1) 12(1) 1387.852 1359.448 0.05826235 24(1) 13(1) 1287.173 1256.316 0.01982476 24(1) 14(1) 1185.405 1160.527 0.06153740 24(1) 15(1) 1171.732 1139.894 1.23518014 24(1) 16(1) 1146.974 1118.846 0.88255793 24(1) 17(1) 994.076 975.601 0.10752742 24(1) 18(1) 882.925 868.850 0.09756277 24(1) 19(1) 839.030 824.642 0.04246491 24(1) 20(1) 510.735 501.534 0.00514957 24(1) 21(1) 410.653 328.801 0.14729909 24(1) 22(1) 368.430 365.668 0.01368820 24(1) 23(1) 333.086 312.999 0.07735276 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3825.753 3643.387 35.19846392 31.23887023 2(1) 3110.741 2984.309 20.40664729 13.16003896 3(1) 3080.853 2958.116 19.39183591 34.58837769 4(1) 3049.351 2929.106 18.36738395 1.48631519 5(1) 3020.408 2866.126 35.97140370 29.25436979 6(1) 2663.895 2532.194 3.82933045 5.19237758 7(1) 1505.908 1466.661 6.65102448 2.52261923 8(1) 1474.330 1430.559 7.54772700 5.17158425 9(1) 1407.610 1387.378 78.29491257 53.83254221 10(1) 1371.809 1325.213 26.81590600 5.46371804 11(1) 1308.852 1271.511 21.50396161 5.10128038 12(1) 1261.706 1233.320 8.51526846 5.27076551 13(1) 1161.027 1131.259 105.34119206 86.95804960 14(1) 1059.260 1042.343 13.11166191 34.07426966 15(1) 1045.586 1015.430 355.73761558 248.88254594 16(1) 1020.828 989.127 208.66886782 232.52841480 17(1) 867.930 849.883 38.39184315 39.98789320 18(1) 756.779 752.671 25.13306753 40.49598729 19(1) 712.884 693.699 37.29507049 24.10848460 20(1) 384.590 376.170 65.25308181 6.19305547 21(1) 284.507 151.436 1624.13959174 871.53066778 22(1) 242.284 382.258 66.88466441 212.04611844 23(1) 206.940 90.710 521.69279015 1903.34569037 24(1) 126.145 124.995 226.26500212 224.26227984 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7651.507 7114.801 2.27607301 2(2) 6221.482 5892.253 0.27979043 3(2) 6161.707 5809.624 0.27847902 4(2) 6098.702 5762.180 0.11805311 5(2) 6040.817 5688.469 0.19333516 6(2) 5327.791 4951.680 0.21778039 7(2) 3011.816 2940.898 26.05974796 8(2) 2948.660 2844.107 5.80900724 9(2) 2815.219 2723.351 0.61086506 10(2) 2743.618 2661.713 0.81046605 11(2) 2617.704 2545.483 0.08361593 12(2) 2523.412 2459.941 0.07110655 13(2) 2322.055 2259.455 0.18680085 14(2) 2118.520 2071.470 0.20172453 15(2) 2091.173 2023.059 0.65218629 16(2) 2041.656 1981.540 0.31872706 17(2) 1735.860 1696.458 0.04155245 18(2) 1513.559 1490.335 0.62615215 19(2) 1425.768 1400.599 0.97644671 20(2) 769.180 752.191 0.56085724 21(2) 569.015 334.051 55.47911298 22(2) 484.569 474.169 0.14331118 23(2) 413.881 348.222 1.74775460 24(2) 252.291 246.737 0.46414438 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6936.494 6612.911 0.00505592 3(1) 1(1) 6906.607 6586.386 0.03237014 3(1) 2(1) 6191.594 5863.791 0.35843560 4(1) 1(1) 6875.104 6560.347 0.00486560 4(1) 2(1) 6160.092 5816.671 0.23126258 4(1) 3(1) 6130.204 5848.918 0.06252923 5(1) 1(1) 6846.162 6535.625 0.02271868 5(1) 2(1) 6131.149 5848.684 0.05635781 5(1) 3(1) 6101.262 5802.423 0.08900732 5(1) 4(1) 6069.759 5805.989 0.05158351 6(1) 1(1) 6489.649 6175.655 0.00002455 6(1) 2(1) 5774.636 5501.883 0.01193501 6(1) 3(1) 5744.749 5477.412 0.00089391 6(1) 4(1) 5713.246 5448.459 0.00628670 6(1) 5(1) 5684.304 5424.882 0.00046731 7(1) 1(1) 5331.662 5109.224 0.01416293 7(1) 2(1) 4616.649 4433.209 0.00603363 7(1) 3(1) 4586.762 4403.759 0.43453721 7(1) 4(1) 4555.259 4384.989 0.04482969 7(1) 5(1) 4526.316 4336.373 0.31120176 7(1) 6(1) 4169.803 3998.737 0.00102216 8(1) 1(1) 5300.083 5079.665 0.00193523 8(1) 2(1) 4585.071 4392.105 0.33774119 8(1) 3(1) 4555.183 4379.988 0.05041516 8(1) 4(1) 4523.681 4331.181 0.14612436 8(1) 5(1) 4494.738 4331.242 0.00315068 8(1) 6(1) 4138.225 3968.031 0.00278059 8(1) 7(1) 2980.238 2895.854 6.97603275 9(1) 1(1) 5233.363 5011.521 0.52794215 9(1) 2(1) 4518.350 4339.257 0.08407556 9(1) 3(1) 4488.463 4311.694 0.01173720 9(1) 4(1) 4456.961 4288.185 0.07037479 9(1) 5(1) 4428.018 4274.073 0.02175634 9(1) 6(1) 4071.505 3901.945 0.00567346 9(1) 7(1) 2913.518 2834.254 0.70502896 9(1) 8(1) 2881.940 2804.871 0.09989868 10(1) 1(1) 5197.563 4973.804 0.28522422 10(1) 2(1) 4482.550 4306.724 0.09456999 10(1) 3(1) 4452.663 4282.189 0.05674613 10(1) 4(1) 4421.160 4255.297 0.04016150 10(1) 5(1) 4392.218 4230.413 0.00609309 10(1) 6(1) 4035.704 3869.537 0.01066444 10(1) 7(1) 2877.717 2801.368 0.16919040 10(1) 8(1) 2846.139 2773.020 0.06672520 10(1) 9(1) 2779.419 2698.190 0.64941179 11(1) 1(1) 5134.606 4916.486 0.07034406 11(1) 2(1) 4419.593 4242.509 0.20465548 11(1) 3(1) 4389.705 4218.989 0.13567834 11(1) 4(1) 4358.203 4188.681 0.12009817 11(1) 5(1) 4329.260 4164.627 0.10789789 11(1) 6(1) 3972.747 3806.583 0.01252516 11(1) 7(1) 2814.760 2737.106 0.04873136 11(1) 8(1) 2783.182 2707.047 0.00895300 11(1) 9(1) 2716.462 2638.109 0.06609525 11(1) 10(1) 2680.661 2607.493 0.35422408 12(1) 1(1) 5087.460 4876.072 0.00735972 12(1) 2(1) 4372.447 4197.720 0.08220280 12(1) 3(1) 4342.559 4177.706 0.00812185 12(1) 4(1) 4311.057 4153.087 0.04038176 12(1) 5(1) 4282.114 4125.646 0.15307053 12(1) 6(1) 3925.601 3765.376 0.07010296 12(1) 7(1) 2767.614 2700.528 0.03061470 12(1) 8(1) 2736.036 2668.522 0.35766596 12(1) 9(1) 2669.316 2600.833 0.00504247 12(1) 10(1) 2633.515 2566.207 0.07839466 12(1) 11(1) 2570.558 2502.902 0.01843964 13(1) 1(1) 4986.781 4771.751 0.04147203 13(1) 2(1) 4271.768 4098.407 0.08798364 13(1) 3(1) 4241.881 4074.227 0.02405128 13(1) 4(1) 4210.378 4046.421 0.07726939 13(1) 5(1) 4181.436 4022.296 0.03822107 13(1) 6(1) 3824.923 3660.660 0.07496053 13(1) 7(1) 2666.935 2597.309 0.06125130 13(1) 8(1) 2635.357 2566.686 0.01303259 13(1) 9(1) 2568.637 2495.438 0.18544276 13(1) 10(1) 2532.836 2463.642 0.61293691 13(1) 11(1) 2469.879 2402.497 0.21167597 13(1) 12(1) 2422.733 2359.887 0.15237986 14(1) 1(1) 4885.013 4676.924 0.04570237 14(1) 2(1) 4170.001 4005.729 0.09171649 14(1) 3(1) 4140.113 3980.944 0.02030347 14(1) 4(1) 4108.611 3953.118 0.13258285 14(1) 5(1) 4079.668 3927.378 0.13209292 14(1) 6(1) 3723.155 3564.382 0.14878832 14(1) 7(1) 2565.168 2499.073 0.02031850 14(1) 8(1) 2533.590 2470.393 0.02741976 14(1) 9(1) 2466.869 2404.105 0.21851851 14(1) 10(1) 2431.069 2371.170 0.65198940 14(1) 11(1) 2368.112 2310.346 0.24747695 14(1) 12(1) 2320.966 2268.241 0.07994981 14(1) 13(1) 2220.287 2165.214 0.51212099 15(1) 1(1) 4871.340 4658.932 0.01740106 15(1) 2(1) 4156.327 3986.400 0.02011593 15(1) 3(1) 4126.440 3962.823 0.03894712 15(1) 4(1) 4094.937 3934.190 0.02005713 15(1) 5(1) 4065.995 3910.632 0.13038532 15(1) 6(1) 3709.482 3547.317 0.02582898 15(1) 7(1) 2551.494 2480.241 0.15130859 15(1) 8(1) 2519.916 2450.535 0.02611007 15(1) 9(1) 2453.196 2377.613 0.23587315 15(1) 10(1) 2417.395 2350.091 0.17918127 15(1) 11(1) 2354.438 2285.282 0.03075924 15(1) 12(1) 2307.292 2246.107 0.04375066 15(1) 13(1) 2206.614 2142.359 0.04931710 15(1) 14(1) 2104.846 2048.290 0.17321255 16(1) 1(1) 4846.582 4637.116 0.00769907 16(1) 2(1) 4131.569 3965.586 0.16220547 16(1) 3(1) 4101.682 3941.066 0.07982845 16(1) 4(1) 4070.179 3912.551 0.11110428 16(1) 5(1) 4041.237 3886.912 0.28483735 16(1) 6(1) 3684.724 3527.064 0.00513388 16(1) 7(1) 2526.736 2459.238 0.04353993 16(1) 8(1) 2495.158 2430.113 0.01864168 16(1) 9(1) 2428.438 2361.854 0.14512338 16(1) 10(1) 2392.637 2328.435 0.10011817 16(1) 11(1) 2329.680 2267.340 0.01317698 16(1) 12(1) 2282.534 2225.689 0.05827564 16(1) 13(1) 2181.856 2123.463 0.10886466 16(1) 14(1) 2080.088 2028.289 0.21255501 16(1) 15(1) 2066.415 2000.264 2.92765451 17(1) 1(1) 4693.684 4493.250 0.00814063 17(1) 2(1) 3978.671 3819.983 0.02999482 17(1) 3(1) 3948.784 3793.562 0.03275539 17(1) 4(1) 3917.281 3767.348 0.11487879 17(1) 5(1) 3888.339 3741.907 0.02638211 17(1) 6(1) 3531.825 3371.870 0.13605783 17(1) 7(1) 2373.838 2312.893 0.05031013 17(1) 8(1) 2342.260 2286.106 0.02946733 17(1) 9(1) 2275.540 2219.561 0.01147373 17(1) 10(1) 2239.739 2186.985 0.11022381 17(1) 11(1) 2176.782 2123.463 0.10544318 17(1) 12(1) 2129.636 2082.241 0.01993969 17(1) 13(1) 2028.958 1979.445 0.04227583 17(1) 14(1) 1927.190 1883.612 0.33291075 17(1) 15(1) 1913.516 1863.308 0.05195292 17(1) 16(1) 1888.758 1842.386 0.00451300 18(1) 1(1) 4582.533 4388.117 0.00861341 18(1) 2(1) 3867.520 3713.868 0.02200819 18(1) 3(1) 3837.633 3688.429 0.06278211 18(1) 4(1) 3806.130 3661.991 0.06424295 18(1) 5(1) 3777.188 3636.610 0.05837661 18(1) 6(1) 3420.675 3276.205 0.01620279 18(1) 7(1) 2262.687 2207.343 0.03536343 18(1) 8(1) 2231.109 2174.367 0.37768378 18(1) 9(1) 2164.389 2114.099 0.02436729 18(1) 10(1) 2128.588 2081.692 0.18344349 18(1) 11(1) 2065.631 2017.513 0.10702334 18(1) 12(1) 2018.485 1978.304 0.13666323 18(1) 13(1) 1917.807 1874.761 0.05780112 18(1) 14(1) 1816.039 1779.631 0.08226274 18(1) 15(1) 1802.366 1760.433 0.09746877 18(1) 16(1) 1777.608 1739.105 0.00267267 18(1) 17(1) 1624.710 1595.190 0.18271600 19(1) 1(1) 4538.638 4345.150 0.00106510 19(1) 2(1) 3823.625 3671.861 0.06898644 19(1) 3(1) 3793.737 3647.489 0.04636179 19(1) 4(1) 3762.235 3617.790 0.00571177 19(1) 5(1) 3733.292 3594.679 0.01040486 19(1) 6(1) 3376.779 3231.063 0.07883920 19(1) 7(1) 2218.792 2167.815 0.00746388 19(1) 8(1) 2187.214 2137.968 0.33028159 19(1) 9(1) 2120.494 2071.229 0.03363221 19(1) 10(1) 2084.693 2038.753 0.13613912 19(1) 11(1) 2021.736 1974.605 0.34788104 19(1) 12(1) 1974.590 1934.250 0.18055273 19(1) 13(1) 1873.911 1831.428 0.02445077 19(1) 14(1) 1772.144 1736.619 0.06879015 19(1) 15(1) 1758.470 1716.372 0.01099718 19(1) 16(1) 1733.712 1696.080 0.00210840 19(1) 17(1) 1580.814 1550.488 0.02096913 19(1) 18(1) 1469.663 1451.573 2.27604135 20(1) 1(1) 4210.343 4019.763 0.01498953 20(1) 2(1) 3495.331 3347.084 0.00524861 20(1) 3(1) 3465.443 3321.932 0.00685204 20(1) 4(1) 3433.941 3294.843 0.01911155 20(1) 5(1) 3404.998 3269.737 0.00080173 20(1) 6(1) 3048.485 2908.332 0.72298582 20(1) 7(1) 1890.498 1842.446 0.02088993 20(1) 8(1) 1858.920 1812.570 0.01349958 20(1) 9(1) 1792.200 1742.795 0.04365536 20(1) 10(1) 1756.399 1712.059 0.01342618 20(1) 11(1) 1693.442 1650.886 0.00325160 20(1) 12(1) 1646.296 1610.451 0.01317299 20(1) 13(1) 1545.617 1507.230 0.01358065 20(1) 14(1) 1443.850 1411.831 0.34330160 20(1) 15(1) 1430.176 1391.724 7.42416102 20(1) 16(1) 1405.418 1369.183 20.05681573 20(1) 17(1) 1252.520 1224.913 0.30852859 20(1) 18(1) 1141.369 1118.908 0.63599312 20(1) 19(1) 1097.474 1076.849 1.41625902 21(1) 1(1) 4110.261 3850.986 1.23925485 21(1) 2(1) 3395.248 3174.085 0.04724148 21(1) 3(1) 3365.361 3141.985 0.06010675 21(1) 4(1) 3333.858 3124.760 0.02940666 21(1) 5(1) 3304.916 3102.494 0.10885217 21(1) 6(1) 2948.403 2736.505 0.00355837 21(1) 7(1) 1790.415 1672.115 0.02351879 21(1) 8(1) 1758.837 1641.576 0.01728735 21(1) 9(1) 1692.117 1567.515 0.69315741 21(1) 10(1) 1656.316 1544.348 0.75738820 21(1) 11(1) 1593.359 1478.303 0.74348649 21(1) 12(1) 1546.213 1439.249 0.01253068 21(1) 13(1) 1445.535 1338.303 9.69182986 21(1) 14(1) 1343.767 1245.943 0.38153579 21(1) 15(1) 1330.094 1214.882 3.63226065 21(1) 16(1) 1305.336 1201.109 2.12732256 21(1) 17(1) 1152.438 1054.394 2.75407629 21(1) 18(1) 1041.287 945.807 88.84945959 21(1) 19(1) 997.391 906.873 8.04390674 21(1) 20(1) 669.097 572.924 3.22488771 22(1) 1(1) 4068.038 3880.584 0.04906588 22(1) 2(1) 3353.025 3208.176 0.02683124 22(1) 3(1) 3323.138 3183.274 0.00335001 22(1) 4(1) 3291.635 3155.507 0.01490109 22(1) 5(1) 3262.693 3130.274 0.16093439 22(1) 6(1) 2906.180 2768.019 0.02337968 22(1) 7(1) 1748.193 1704.461 0.00862702 22(1) 8(1) 1716.614 1673.961 0.02223891 22(1) 9(1) 1649.894 1608.673 0.08688274 22(1) 10(1) 1614.094 1574.295 0.29960702 22(1) 11(1) 1551.136 1513.206 0.05721758 22(1) 12(1) 1503.991 1469.848 3.28433173 22(1) 13(1) 1403.312 1366.961 24.41755737 22(1) 14(1) 1301.544 1273.071 0.22353737 22(1) 15(1) 1287.871 1252.725 1.75863355 22(1) 16(1) 1263.113 1230.145 3.55560843 22(1) 17(1) 1110.215 1086.504 1.69197866 22(1) 18(1) 999.064 980.926 2.15758529 22(1) 19(1) 955.168 938.336 0.56671124 22(1) 20(1) 626.874 613.303 0.03597750 22(1) 21(1) 526.792 439.908 6.29881185 23(1) 1(1) 4032.694 3825.550 0.07978845 23(1) 2(1) 3317.681 3154.083 0.07360553 23(1) 3(1) 3287.794 3127.998 0.08559234 23(1) 4(1) 3256.291 3101.246 0.00932914 23(1) 5(1) 3227.349 3074.208 0.01589565 23(1) 6(1) 2870.836 2704.272 0.12263220 23(1) 7(1) 1712.849 1648.967 0.00997657 23(1) 8(1) 1681.270 1619.890 0.14887439 23(1) 9(1) 1614.550 1553.920 0.09659975 23(1) 10(1) 1578.750 1520.849 0.08419576 23(1) 11(1) 1515.793 1458.233 1.04148244 23(1) 12(1) 1468.647 1415.276 0.16789480 23(1) 13(1) 1367.968 1310.035 6.08232568 23(1) 14(1) 1266.200 1217.728 2.29786383 23(1) 15(1) 1252.527 1197.791 3.59233736 23(1) 16(1) 1227.769 1176.985 0.84890214 23(1) 17(1) 1074.871 1033.371 1.91548458 23(1) 18(1) 963.720 925.955 0.26991689 23(1) 19(1) 919.825 888.442 0.80238906 23(1) 20(1) 591.530 558.346 0.04279255 23(1) 21(1) 491.448 383.702 7.93521710 23(1) 22(1) 449.225 414.299 1.20088423 24(1) 1(1) 3951.899 3768.341 0.09550040 24(1) 2(1) 3236.886 3095.362 0.01789972 24(1) 3(1) 3206.999 3070.903 0.07432238 24(1) 4(1) 3175.496 3043.657 0.04775606 24(1) 5(1) 3146.554 3017.732 0.17865722 24(1) 6(1) 2790.041 2656.542 0.01077992 24(1) 7(1) 1632.054 1591.905 0.03968480 24(1) 8(1) 1600.475 1561.277 0.02379483 24(1) 9(1) 1533.755 1494.683 0.26712032 24(1) 10(1) 1497.955 1462.256 0.11223628 24(1) 11(1) 1434.998 1398.745 0.09002819 24(1) 12(1) 1387.852 1359.448 0.17097506 24(1) 13(1) 1287.173 1256.316 0.06295302 24(1) 14(1) 1185.405 1160.527 0.21153935 24(1) 15(1) 1171.732 1139.894 4.32287904 24(1) 16(1) 1146.974 1118.846 3.14688016 24(1) 17(1) 994.076 975.601 0.43969790 24(1) 18(1) 882.925 868.850 0.44796786 24(1) 19(1) 839.030 824.642 0.20543398 24(1) 20(1) 510.735 501.534 0.04096167 24(1) 21(1) 410.653 328.801 1.78720735 24(1) 22(1) 368.430 365.668 0.14933673 24(1) 23(1) 333.086 312.999 0.98591544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000046 RMS 0.000000012 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. ITU= 0 Eigenvalues --- 0.00260 0.00307 0.00322 0.04089 0.04403 Eigenvalues --- 0.04754 0.05936 0.08921 0.10002 0.10905 Eigenvalues --- 0.14279 0.15231 0.16702 0.17138 0.22141 Eigenvalues --- 0.24550 0.26256 0.27621 0.32114 0.32950 Eigenvalues --- 0.33281 0.34070 0.36679 0.52648 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00000 0.00000 -0.00000 -0.00000 2.88095 R2 2.69523 0.00000 0.00000 0.00000 0.00000 2.69523 R3 2.06909 -0.00000 0.00000 -0.00000 -0.00000 2.06909 R4 2.06200 -0.00000 0.00000 -0.00000 -0.00000 2.06200 R5 3.47395 -0.00000 0.00000 -0.00000 -0.00000 3.47395 R6 2.05877 -0.00000 0.00000 -0.00000 -0.00000 2.05877 R7 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R8 2.54035 -0.00000 0.00000 -0.00000 -0.00000 2.54035 R9 1.82057 0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.95262 0.00000 0.00000 -0.00000 -0.00000 1.95262 A2 1.92298 0.00000 0.00000 0.00000 0.00000 1.92298 A3 1.92155 -0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A5 1.84081 -0.00000 0.00000 -0.00000 -0.00000 1.84081 A6 1.87789 -0.00000 0.00000 0.00000 0.00000 1.87789 A7 1.97488 0.00000 0.00000 0.00000 0.00000 1.97488 A8 1.93278 -0.00000 0.00000 -0.00000 -0.00000 1.93278 A9 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A10 1.91890 -0.00000 0.00000 0.00000 0.00000 1.91890 A11 1.82141 -0.00000 0.00000 -0.00000 -0.00000 1.82141 A12 1.88018 0.00000 0.00000 0.00000 0.00000 1.88018 A13 1.68946 -0.00000 0.00000 -0.00000 -0.00000 1.68946 A14 1.90341 0.00000 0.00000 0.00000 0.00000 1.90341 D1 -3.12855 -0.00000 0.00000 -0.00000 -0.00000 -3.12855 D2 -0.96502 -0.00000 0.00000 -0.00000 -0.00000 -0.96502 D3 1.11817 -0.00000 0.00000 -0.00000 -0.00000 1.11817 D4 0.98085 0.00000 0.00000 -0.00000 -0.00000 0.98085 D5 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D6 -1.05561 0.00000 0.00000 -0.00000 -0.00000 -1.05561 D7 -1.08763 -0.00000 0.00000 -0.00000 -0.00000 -1.08763 D8 1.07590 -0.00000 0.00000 -0.00000 -0.00000 1.07590 D9 -3.12409 -0.00000 0.00000 -0.00000 -0.00000 -3.12409 D10 -1.24245 -0.00000 0.00000 -0.00000 -0.00000 -1.24245 D11 0.91908 0.00000 0.00000 -0.00000 -0.00000 0.91908 D12 2.95173 -0.00000 0.00000 -0.00000 -0.00000 2.95173 D13 1.15774 -0.00000 0.00000 -0.00000 -0.00000 1.15774 D14 -1.01337 -0.00000 0.00000 -0.00000 -0.00000 -1.01337 D15 -3.02560 -0.00000 0.00000 -0.00000 -0.00000 -3.02560 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.636744D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5245 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4263 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8383 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0895 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3443 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.8769 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1789 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0966 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.4338 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.4708 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.1523 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.7403 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.6134 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.945 -DE/DX = 0.0 ! ! A11 A(3,2,6) 104.3592 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7261 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.7988 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.0571 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.2529 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -55.2917 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 64.0666 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 56.1988 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -179.84 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -60.4818 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -62.3168 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 61.6444 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -178.9974 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -71.1874 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 52.6592 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 169.1216 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 66.3336 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -58.0618 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -173.3541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.301417D+00 0.766126D+00 0.255552D+01 x 0.119534D+00 0.303824D+00 0.101345D+01 y 0.155617D+00 0.395539D+00 0.131938D+01 z -0.228796D+00 -0.581541D+00 -0.193981D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.516798D+02 0.765815D+01 0.852084D+01 aniso 0.185410D+02 0.274749D+01 0.305699D+01 xx 0.632285D+02 0.936950D+01 0.104250D+02 yx 0.318380D+01 0.471791D+00 0.524938D+00 yy 0.476255D+02 0.705737D+01 0.785238D+01 zx -0.120343D+01 -0.178329D+00 -0.198418D+00 zy -0.122695D+00 -0.181816D-01 -0.202297D-01 zz 0.441853D+02 0.654758D+01 0.728517D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03179862 -0.07988569 0.05927436 6 -2.05237320 -2.13345988 0.06256508 16 -4.90932735 -1.24142597 -1.70106857 1 -3.83181898 -1.16507871 -4.00031136 1 -1.29628064 -3.90140175 -0.67312742 1 -2.72536074 -2.48798234 1.98205589 8 2.17222661 -0.83742420 1.41303193 1 1.79326577 -0.87338837 3.19335878 1 -0.80817761 1.68651483 0.80639196 1 0.60461317 0.28480984 -1.86785513 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.301417D+00 0.766126D+00 0.255552D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.301417D+00 0.766126D+00 0.255552D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.516798D+02 0.765815D+01 0.852084D+01 aniso 0.185410D+02 0.274749D+01 0.305699D+01 xx 0.584895D+02 0.866725D+01 0.964362D+01 yx 0.399229D+00 0.591597D-01 0.658240D-01 yy 0.463282D+02 0.686513D+01 0.763848D+01 zx 0.862652D+01 0.127832D+01 0.142232D+01 zy -0.120155D+01 -0.178051D+00 -0.198109D+00 zz 0.502216D+02 0.744207D+01 0.828042D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-Ma r-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\2-mercaptoethanol C1\\0,1\C,-0.007803942,0.0540206668,- 0.0086572605\C,-1.107245243,1.1014098085,0.1270385752\S,-2.7990823337, 0.3950266304,-0.0078039759\H,-2.7576764158,-0.3337861288,1.121020781\H ,-1.0061921528,1.6476353057,1.0642351799\H,-1.0505532987,1.8264548219, 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THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 6 hours 29 minutes 1.0 seconds. Elapsed time: 0 days 0 hours 25 minutes 22.1 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:43:38 2025. -----Kestrel cluster job statistics----- Time info: real 27m55.733s user 418m10.730s sys 2m11.103s Disk space usage: 272K /scratch/44378