Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/44376/Gau-3023544.inp" -scrdir="/scratch/44376/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3023545. 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 H-bond --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.33764 0.43088 0.58754 S 2.72604 -0.70776 0.16202 H 3.6917 -0.04285 0.81718 H 1.62624 1.40417 0.18608 H 1.28367 0.51463 1.6722 O -0.42646 -1.27328 0.45894 H 0.18685 -1.93065 0.1068 H 0.0496 0.02282 -1.09506 H -0.77224 0.70584 0.31659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 estimate D2E/DX2 ! ! R2 R(1,7) 1.4191 estimate D2E/DX2 ! ! R3 R(1,9) 1.0964 estimate D2E/DX2 ! ! R4 R(1,10) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.8453 estimate D2E/DX2 ! ! R6 R(2,5) 1.0917 estimate D2E/DX2 ! ! R7 R(2,6) 1.0892 estimate D2E/DX2 ! ! R8 R(3,4) 1.3431 estimate D2E/DX2 ! ! R9 R(7,8) 0.9656 estimate D2E/DX2 ! ! A1 A(2,1,7) 113.1403 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8544 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.0285 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.8109 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.8676 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.9262 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4056 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.0301 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.2444 estimate D2E/DX2 ! ! A10 A(3,2,5) 105.4514 estimate D2E/DX2 ! ! A11 A(3,2,6) 108.3216 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.1045 estimate D2E/DX2 ! ! A13 A(2,3,4) 97.0653 estimate D2E/DX2 ! ! A14 A(1,7,8) 107.5802 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 61.0041 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 178.8311 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -61.3934 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -63.4057 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 54.4213 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 174.1968 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 178.5149 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -63.6581 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 56.1174 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -66.9485 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 56.9388 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 173.7051 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 59.5447 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -55.9958 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 1.337639 0.430881 0.587535 3 16 0 2.726036 -0.707755 0.162015 4 1 0 3.691699 -0.042845 0.817181 5 1 0 1.626238 1.404168 0.186078 6 1 0 1.283671 0.514632 1.672200 7 8 0 -0.426462 -1.273275 0.458941 8 1 0 0.186846 -1.930645 0.106797 9 1 0 0.049598 0.022824 -1.095060 10 1 0 -0.772236 0.705835 0.316587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821070 1.845320 0.000000 4 H 3.781304 2.412209 1.343075 0.000000 5 H 2.156609 1.091671 2.381250 2.599666 0.000000 6 H 2.170002 1.089231 2.419774 2.615423 1.765555 7 O 1.419058 2.456163 3.216554 4.312950 3.384780 8 H 1.942603 2.670625 2.818864 4.043813 3.633058 9 H 1.096420 2.157936 3.045867 4.114107 2.456668 10 H 1.093059 2.144897 3.776246 4.553881 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755570 0.000000 8 H 3.103690 0.965550 0.000000 9 H 3.069615 2.078804 2.297681 0.000000 10 H 2.470020 2.014125 2.813339 1.770498 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 1.274706 0.463206 0.315437 2 6 0 -0.081079 0.884709 -0.236212 3 16 0 -1.420551 -0.340381 0.095716 4 1 0 -2.414433 0.334876 -0.504349 5 1 0 -0.408111 1.809945 0.242048 6 1 0 -0.033627 1.057476 -1.310607 7 8 0 1.751591 -0.750527 -0.244169 8 1 0 1.166670 -1.458648 0.053689 9 1 0 1.227291 0.395924 1.408763 10 1 0 2.016539 1.223252 0.056995 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6383952 3.2961709 2.8210943 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 166.4376735214 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= 1.19D-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) = -553.310659018 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 -- -88.85164 -19.13334 -10.23447 -10.21111 -7.93827 Alpha occ. eigenvalues -- -5.90215 -5.89876 -5.89196 -1.03617 -0.80372 Alpha occ. eigenvalues -- -0.71296 -0.61663 -0.52813 -0.47969 -0.45272 Alpha occ. eigenvalues -- -0.42355 -0.40511 -0.35253 -0.33612 -0.29228 Alpha occ. eigenvalues -- -0.24849 Alpha virt. eigenvalues -- -0.02062 0.00427 0.01916 0.02072 0.03645 Alpha virt. eigenvalues -- 0.05353 0.06078 0.06894 0.07614 0.07969 Alpha virt. eigenvalues -- 0.09391 0.10150 0.12783 0.13862 0.15441 Alpha virt. eigenvalues -- 0.16712 0.17417 0.18866 0.20486 0.21555 Alpha virt. eigenvalues -- 0.23822 0.24570 0.26077 0.27401 0.30862 Alpha virt. eigenvalues -- 0.31031 0.32097 0.33639 0.36313 0.37779 Alpha virt. eigenvalues -- 0.38745 0.41431 0.43635 0.44165 0.48886 Alpha virt. eigenvalues -- 0.53043 0.54801 0.55023 0.58071 0.59429 Alpha virt. eigenvalues -- 0.63006 0.64356 0.66185 0.69711 0.72313 Alpha virt. eigenvalues -- 0.77381 0.77893 0.82538 0.86181 0.88736 Alpha virt. eigenvalues -- 0.92913 0.97184 1.01634 1.05670 1.07354 Alpha virt. eigenvalues -- 1.10684 1.16954 1.22005 1.24352 1.30007 Alpha virt. eigenvalues -- 1.31369 1.36925 1.43270 1.46588 1.47218 Alpha virt. eigenvalues -- 1.54124 1.60728 1.69401 1.70250 1.73298 Alpha virt. eigenvalues -- 1.74087 1.78595 1.80998 1.90007 1.92860 Alpha virt. eigenvalues -- 1.98418 2.02195 2.04855 2.10817 2.13819 Alpha virt. eigenvalues -- 2.16488 2.19085 2.23957 2.25161 2.26645 Alpha virt. eigenvalues -- 2.29530 2.31222 2.32889 2.36012 2.43762 Alpha virt. eigenvalues -- 2.45551 2.52896 2.60898 2.69292 2.71387 Alpha virt. eigenvalues -- 2.73748 2.77212 2.80858 2.95226 3.13228 Alpha virt. eigenvalues -- 3.18804 3.24824 3.31088 3.33900 3.39281 Alpha virt. eigenvalues -- 3.41284 3.46030 3.51047 3.53751 3.55730 Alpha virt. eigenvalues -- 3.75118 3.90332 4.18710 4.21179 4.39725 Alpha virt. eigenvalues -- 5.03994 5.38867 5.74545 6.87314 6.97061 Alpha virt. eigenvalues -- 7.02003 7.14784 7.31047 7.92677 17.32443 Alpha virt. eigenvalues -- 17.38981 17.56693 23.84403 23.93111 49.93238 Alpha virt. eigenvalues -- 189.09194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930296 0.191611 0.071947 0.016665 -0.042811 -0.040778 2 C 0.191611 5.159286 0.034924 -0.019034 0.426042 0.419761 3 S 0.071947 0.034924 15.936501 0.280514 -0.059504 -0.047973 4 H 0.016665 -0.019034 0.280514 0.630133 -0.003647 -0.004601 5 H -0.042811 0.426042 -0.059504 -0.003647 0.602478 -0.051220 6 H -0.040778 0.419761 -0.047973 -0.004601 -0.051220 0.588749 7 O 0.186214 0.006311 -0.031646 0.000107 0.006225 -0.002999 8 H -0.001387 -0.027411 0.023133 -0.000034 0.000515 -0.000871 9 H 0.400975 -0.021302 -0.011567 -0.000024 -0.006343 0.007570 10 H 0.431102 -0.058023 0.011242 -0.000190 -0.002007 -0.006729 7 8 9 10 1 C 0.186214 -0.001387 0.400975 0.431102 2 C 0.006311 -0.027411 -0.021302 -0.058023 3 S -0.031646 0.023133 -0.011567 0.011242 4 H 0.000107 -0.000034 -0.000024 -0.000190 5 H 0.006225 0.000515 -0.006343 -0.002007 6 H -0.002999 -0.000871 0.007570 -0.006729 7 O 8.057082 0.274473 -0.045587 -0.052914 8 H 0.274473 0.472009 -0.009879 0.009680 9 H -0.045587 -0.009879 0.611365 -0.040244 10 H -0.052914 0.009680 -0.040244 0.591525 Mulliken charges: 1 1 C -0.143833 2 C -0.112165 3 S -0.207571 4 H 0.100111 5 H 0.130271 6 H 0.139089 7 O -0.397266 8 H 0.259772 9 H 0.115036 10 H 0.116557 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087760 2 C 0.157195 3 S -0.107461 7 O -0.137494 Electronic spatial extent (au): = 452.6336 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8599 Y= 1.6816 Z= 0.3030 Tot= 1.9129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6600 YY= -30.7655 ZZ= -34.3996 XY= 0.5050 XZ= 3.3239 YZ= -1.7566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0516 YY= 2.8429 ZZ= -0.7913 XY= 0.5050 XZ= 3.3239 YZ= -1.7566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6127 YYY= -4.6233 ZZZ= -1.6474 XYY= 3.9152 XXY= 7.6191 XXZ= -2.0513 XZZ= 3.3132 YZZ= 0.9809 YYZ= 1.0909 XYZ= -0.1932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -403.9684 YYYY= -123.0516 ZZZZ= -66.8940 XXXY= 8.9325 XXXZ= 12.7338 YYYX= -10.9313 YYYZ= -0.7355 ZZZX= 3.7777 ZZZY= -2.2742 XXYY= -89.2765 XXZZ= -84.2452 YYZZ= -33.9810 XXYZ= -4.5954 YYXZ= -0.5024 ZZXY= -2.1246 N-N= 1.664376735214D+02 E-N=-1.642759218885D+03 KE= 5.521075126574D+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 0.004273370 -0.002016740 -0.000610271 2 6 0.005647685 0.010756989 0.003188609 3 16 -0.000989164 -0.005736867 -0.003491985 4 1 -0.001650888 0.000331256 0.000389012 5 1 -0.004630363 0.001376854 -0.000127962 6 1 -0.002443585 -0.002223098 0.000521994 7 8 0.000603982 -0.001641023 -0.001899200 8 1 -0.001998349 -0.001222226 0.002647723 9 1 -0.000515689 0.000228878 -0.000473938 10 1 0.001702999 0.000145977 -0.000143981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010756989 RMS 0.003091569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010747685 RMS 0.002828799 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 0.00459 0.01440 0.04582 0.04797 Eigenvalues --- 0.05638 0.05912 0.11592 0.11740 0.13919 Eigenvalues --- 0.14025 0.16000 0.16000 0.22057 0.22072 Eigenvalues --- 0.22849 0.26178 0.30061 0.34081 0.34461 Eigenvalues --- 0.34620 0.34902 0.42603 0.54297 RFO step: Lambda=-2.45920865D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.06074689 RMS(Int)= 0.00315497 Iteration 2 RMS(Cart)= 0.00291913 RMS(Int)= 0.00036167 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00036163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00211 0.00000 -0.00696 -0.00696 2.87147 R2 2.68163 0.00323 0.00000 0.00753 0.00753 2.68916 R3 2.07193 0.00045 0.00000 0.00132 0.00132 2.07326 R4 2.06558 -0.00115 0.00000 -0.00331 -0.00331 2.06227 R5 3.48715 0.00207 0.00000 0.00893 0.00893 3.49608 R6 2.06296 0.00005 0.00000 0.00014 0.00014 2.06310 R7 2.05835 0.00047 0.00000 0.00133 0.00133 2.05968 R8 2.53804 -0.00083 0.00000 -0.00315 -0.00315 2.53489 R9 1.82463 -0.00140 0.00000 -0.00257 -0.00257 1.82206 A1 1.97467 0.00255 0.00000 0.01328 0.01315 1.98782 A2 1.91732 -0.00008 0.00000 0.00627 0.00606 1.92338 A3 1.90291 -0.00191 0.00000 -0.01877 -0.01874 1.88417 A4 1.93401 -0.00023 0.00000 0.01104 0.01082 1.94484 A5 1.84774 -0.00073 0.00000 -0.00942 -0.00935 1.83839 A6 1.88367 0.00024 0.00000 -0.00447 -0.00445 1.87922 A7 1.97930 -0.01075 0.00000 -0.05167 -0.05202 1.92728 A8 1.92039 -0.00094 0.00000 -0.01016 -0.00966 1.91072 A9 1.94158 -0.00006 0.00000 -0.01807 -0.01841 1.92317 A10 1.84048 0.00682 0.00000 0.04908 0.04876 1.88923 A11 1.89057 0.00483 0.00000 0.01603 0.01469 1.90526 A12 1.88678 0.00093 0.00000 0.02151 0.02097 1.90775 A13 1.69411 -0.00367 0.00000 -0.02253 -0.02253 1.67158 A14 1.87763 0.00570 0.00000 0.03503 0.03503 1.91266 D1 1.06472 0.00045 0.00000 0.08908 0.08936 1.15408 D2 3.12119 0.00154 0.00000 0.11109 0.11126 -3.05074 D3 -1.07152 0.00205 0.00000 0.11971 0.11943 -0.95208 D4 -1.10664 -0.00104 0.00000 0.06013 0.06031 -1.04633 D5 0.94983 0.00005 0.00000 0.08214 0.08221 1.03204 D6 3.04031 0.00055 0.00000 0.09076 0.09039 3.13070 D7 3.11567 -0.00016 0.00000 0.07303 0.07323 -3.09428 D8 -1.11104 0.00093 0.00000 0.09504 0.09513 -1.01591 D9 0.97943 0.00144 0.00000 0.10366 0.10331 1.08274 D10 -1.16847 -0.00048 0.00000 0.01417 0.01408 -1.15439 D11 0.99377 0.00113 0.00000 0.04082 0.04092 1.03469 D12 3.03173 0.00088 0.00000 0.03579 0.03577 3.06750 D13 -3.14159 0.00075 0.00000 0.09218 0.09185 -3.04974 D14 1.03925 0.00356 0.00000 0.10179 0.10282 1.14207 D15 -0.97731 -0.00317 0.00000 0.04509 0.04440 -0.93292 Item Value Threshold Converged? Maximum Force 0.010748 0.000002 NO RMS Force 0.002829 0.000001 NO Maximum Displacement 0.176763 0.000006 NO RMS Displacement 0.061192 0.000004 NO Predicted change in Energy=-1.369061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026610 -0.001458 -0.015402 2 6 0 1.343931 0.456229 0.588019 3 16 0 2.717553 -0.668898 0.068476 4 1 0 3.659239 -0.093164 0.830797 5 1 0 1.575263 1.463353 0.235744 6 1 0 1.277722 0.461346 1.675932 7 8 0 -0.425077 -1.259316 0.473291 8 1 0 0.181987 -1.952919 0.190356 9 1 0 0.089443 0.003945 -1.110708 10 1 0 -0.743641 0.714702 0.275769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519516 0.000000 3 S 2.773749 1.850046 0.000000 4 H 3.731013 2.391950 1.341408 0.000000 5 H 2.146410 1.091747 2.424726 2.668293 0.000000 6 H 2.154085 1.089938 2.436078 2.587153 1.779520 7 O 1.423042 2.466910 3.223134 4.262553 3.386845 8 H 1.968420 2.704115 2.844760 3.995014 3.689741 9 H 1.097120 2.159624 2.958066 4.064765 2.480014 10 H 1.091308 2.126562 3.733253 4.510660 2.437088 6 7 8 9 10 6 H 0.000000 7 O 2.703062 0.000000 8 H 3.039119 0.964191 0.000000 9 H 3.063754 2.090362 2.351732 0.000000 10 H 2.471954 2.009290 2.824939 1.766784 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 1.235618 0.449391 0.343666 2 6 0 -0.086844 0.897226 -0.255891 3 16 0 -1.412614 -0.340967 0.107268 4 1 0 -2.361969 0.258634 -0.626611 5 1 0 -0.381168 1.852097 0.184002 6 1 0 0.009318 1.012210 -1.335472 7 8 0 1.767044 -0.730255 -0.248846 8 1 0 1.190088 -1.477857 -0.054226 9 1 0 1.142061 0.344308 1.431726 10 1 0 1.974496 1.228419 0.148402 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5087923 3.3153473 2.8512677 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 166.6240574325 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/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.001804 0.003450 -0.002820 Ang= -0.55 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) = -553.312143544 A.U. after 11 cycles NFock= 11 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 -0.000892602 -0.001468787 0.000837206 2 6 0.002080270 0.001196795 0.000221909 3 16 -0.000592660 0.001268197 -0.000170693 4 1 0.000999613 -0.001257596 0.000288674 5 1 -0.000935034 -0.000255933 0.000081717 6 1 -0.000097480 -0.001000530 -0.000266849 7 8 -0.000494111 0.001506719 -0.000997657 8 1 0.000942755 0.000813422 0.000557968 9 1 -0.000257813 -0.000905648 0.000034944 10 1 -0.000752938 0.000103361 -0.000587218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002080270 RMS 0.000881795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003549377 RMS 0.000969953 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.37D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.6818D-01 1.0009D+00 Trust test= 1.08D+00 RLast= 3.34D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00420 0.01386 0.04808 0.04874 Eigenvalues --- 0.05786 0.05996 0.10536 0.11921 0.13674 Eigenvalues --- 0.14122 0.15827 0.18112 0.21229 0.22830 Eigenvalues --- 0.23899 0.26253 0.30664 0.34085 0.34528 Eigenvalues --- 0.34666 0.34936 0.44122 0.54291 RFO step: Lambda=-9.71541739D-04 EMin= 2.00275554D-03 Quartic linear search produced a step of 0.22336. Iteration 1 RMS(Cart)= 0.07862778 RMS(Int)= 0.01514459 Iteration 2 RMS(Cart)= 0.01786833 RMS(Int)= 0.00048704 Iteration 3 RMS(Cart)= 0.00043256 RMS(Int)= 0.00018253 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87147 0.00131 -0.00155 0.00438 0.00282 2.87429 R2 2.68916 -0.00234 0.00168 -0.00566 -0.00398 2.68518 R3 2.07326 -0.00005 0.00030 -0.00006 0.00024 2.07350 R4 2.06227 0.00044 -0.00074 0.00117 0.00043 2.06270 R5 3.49608 0.00026 0.00199 0.00219 0.00419 3.50027 R6 2.06310 -0.00046 0.00003 -0.00153 -0.00150 2.06160 R7 2.05968 -0.00027 0.00030 -0.00075 -0.00045 2.05923 R8 2.53489 0.00033 -0.00070 0.00114 0.00044 2.53533 R9 1.82206 -0.00016 -0.00057 -0.00058 -0.00116 1.82090 A1 1.98782 -0.00129 0.00294 -0.00655 -0.00364 1.98418 A2 1.92338 0.00040 0.00135 0.00104 0.00234 1.92572 A3 1.88417 0.00142 -0.00418 0.01304 0.00886 1.89303 A4 1.94484 0.00005 0.00242 -0.00542 -0.00305 1.94178 A5 1.83839 -0.00011 -0.00209 -0.00090 -0.00297 1.83542 A6 1.87922 -0.00040 -0.00099 -0.00023 -0.00124 1.87798 A7 1.92728 -0.00138 -0.01162 -0.01370 -0.02553 1.90175 A8 1.91072 0.00008 -0.00216 0.00047 -0.00144 1.90928 A9 1.92317 -0.00036 -0.00411 -0.00856 -0.01289 1.91028 A10 1.88923 0.00080 0.01089 0.01240 0.02316 1.91239 A11 1.90526 0.00052 0.00328 0.00061 0.00314 1.90841 A12 1.90775 0.00036 0.00468 0.00937 0.01383 1.92158 A13 1.67158 0.00355 -0.00503 0.02354 0.01851 1.69009 A14 1.91266 -0.00150 0.00782 -0.00752 0.00030 1.91296 D1 1.15408 -0.00007 0.01996 0.06129 0.08141 1.23548 D2 -3.05074 0.00013 0.02485 0.06845 0.09337 -2.95737 D3 -0.95208 0.00040 0.02668 0.07499 0.10149 -0.85059 D4 -1.04633 0.00054 0.01347 0.07281 0.08642 -0.95991 D5 1.03204 0.00073 0.01836 0.07997 0.09838 1.13042 D6 3.13070 0.00101 0.02019 0.08650 0.10650 -3.04599 D7 -3.09428 -0.00003 0.01636 0.06492 0.08140 -3.01288 D8 -1.01591 0.00017 0.02125 0.07208 0.09337 -0.92254 D9 1.08274 0.00044 0.02308 0.07861 0.10149 1.18423 D10 -1.15439 0.00108 0.00315 0.05485 0.05797 -1.09642 D11 1.03469 0.00064 0.00914 0.04658 0.05575 1.09043 D12 3.06750 0.00013 0.00799 0.04307 0.05106 3.11856 D13 -3.04974 0.00090 0.02052 0.22612 0.24646 -2.80329 D14 1.14207 0.00112 0.02297 0.22601 0.24943 1.39149 D15 -0.93292 -0.00007 0.00992 0.20723 0.21687 -0.71604 Item Value Threshold Converged? Maximum Force 0.003549 0.000002 NO RMS Force 0.000970 0.000001 NO Maximum Displacement 0.313404 0.000006 NO RMS Displacement 0.091128 0.000004 NO Predicted change in Energy=-6.752428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032135 0.002170 -0.026505 2 6 0 1.342104 0.492938 0.570653 3 16 0 2.723817 -0.571826 -0.052257 4 1 0 3.610420 -0.259010 0.904862 5 1 0 1.512982 1.527197 0.268511 6 1 0 1.294302 0.423227 1.657067 7 8 0 -0.400686 -1.246587 0.495355 8 1 0 0.244105 -1.928824 0.277920 9 1 0 0.099006 -0.025907 -1.121352 10 1 0 -0.755156 0.710442 0.238020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521009 0.000000 3 S 2.752325 1.852261 0.000000 4 H 3.706722 2.412961 1.341639 0.000000 5 H 2.146078 1.090954 2.444363 2.827494 0.000000 6 H 2.145873 1.089698 2.440376 2.528965 1.787361 7 O 1.420938 2.463520 3.243101 4.151142 3.377493 8 H 1.966303 2.675112 2.845950 3.809647 3.681606 9 H 1.097247 2.162723 2.886282 4.060777 2.518567 10 H 1.091535 2.134584 3.719103 4.521368 2.410906 6 7 8 9 10 6 H 0.000000 7 O 2.647798 0.000000 8 H 2.921832 0.963578 0.000000 9 H 3.057788 2.086502 2.366455 0.000000 10 H 2.509276 2.005451 2.822383 1.766266 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 1.218592 0.434068 0.361684 2 6 0 -0.080735 0.895250 -0.280602 3 16 0 -1.418759 -0.318134 0.129597 4 1 0 -2.259334 0.031938 -0.855735 5 1 0 -0.347772 1.879009 0.108102 6 1 0 0.045454 0.941515 -1.361979 7 8 0 1.776992 -0.722349 -0.246555 8 1 0 1.171268 -1.464964 -0.146040 9 1 0 1.080100 0.288612 1.440393 10 1 0 1.967353 1.216910 0.227652 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5548420 3.2975712 2.8698211 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 166.7587663113 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= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.006873 0.003376 0.000754 Ang= 0.88 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) = -553.313003939 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -0.002203091 -0.001383921 0.001437696 2 6 -0.000315818 -0.001665664 -0.001480613 3 16 -0.000336909 0.002096075 0.000935759 4 1 0.000526219 -0.000964312 0.000297972 5 1 0.001170559 -0.000270615 0.000505490 6 1 0.000904308 0.000310256 -0.000475516 7 8 -0.001591489 0.001111055 -0.000193304 8 1 0.002348882 0.000609742 -0.000264984 9 1 -0.000210862 -0.000240588 -0.000250229 10 1 -0.000291798 0.000397973 -0.000512270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348882 RMS 0.001062299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385615 RMS 0.001064933 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.60D-04 DEPred=-6.75D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 2.8284D-01 1.5324D+00 Trust test= 1.27D+00 RLast= 5.11D-01 DXMaxT set to 2.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00526 0.01278 0.04760 0.05017 Eigenvalues --- 0.05887 0.05985 0.11641 0.11907 0.13657 Eigenvalues --- 0.14123 0.16405 0.17103 0.21216 0.22852 Eigenvalues --- 0.25228 0.26281 0.30537 0.34102 0.34517 Eigenvalues --- 0.34630 0.34947 0.43288 0.54644 RFO step: Lambda=-5.00129771D-04 EMin= 1.08893530D-03 Quartic linear search produced a step of 0.39407. Iteration 1 RMS(Cart)= 0.07784337 RMS(Int)= 0.02084208 Iteration 2 RMS(Cart)= 0.02513026 RMS(Int)= 0.00092342 Iteration 3 RMS(Cart)= 0.00080108 RMS(Int)= 0.00008299 Iteration 4 RMS(Cart)= 0.00000077 RMS(Int)= 0.00008299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87429 0.00143 0.00111 0.00424 0.00536 2.87965 R2 2.68518 -0.00191 -0.00157 -0.00370 -0.00527 2.67992 R3 2.07350 0.00024 0.00009 0.00123 0.00133 2.07482 R4 2.06270 0.00034 0.00017 0.00044 0.00061 2.06331 R5 3.50027 -0.00092 0.00165 -0.00316 -0.00151 3.49875 R6 2.06160 -0.00021 -0.00059 -0.00068 -0.00127 2.06033 R7 2.05923 -0.00053 -0.00018 -0.00161 -0.00178 2.05745 R8 2.53533 0.00034 0.00017 0.00084 0.00101 2.53634 R9 1.82090 0.00120 -0.00046 0.00225 0.00179 1.82269 A1 1.98418 -0.00219 -0.00143 -0.00988 -0.01134 1.97284 A2 1.92572 0.00040 0.00092 -0.00170 -0.00086 1.92486 A3 1.89303 0.00108 0.00349 0.00836 0.01187 1.90490 A4 1.94178 0.00039 -0.00120 -0.00365 -0.00492 1.93687 A5 1.83542 0.00092 -0.00117 0.01049 0.00936 1.84478 A6 1.87798 -0.00047 -0.00049 -0.00230 -0.00280 1.87518 A7 1.90175 0.00126 -0.01006 -0.00360 -0.01378 1.88797 A8 1.90928 0.00127 -0.00057 0.01417 0.01369 1.92297 A9 1.91028 0.00002 -0.00508 -0.00244 -0.00769 1.90259 A10 1.91239 -0.00119 0.00913 0.00209 0.01125 1.92364 A11 1.90841 -0.00086 0.00124 -0.00722 -0.00633 1.90207 A12 1.92158 -0.00048 0.00545 -0.00303 0.00241 1.92400 A13 1.69009 0.00206 0.00730 0.00986 0.01715 1.70725 A14 1.91296 -0.00339 0.00012 -0.01832 -0.01820 1.89476 D1 1.23548 -0.00060 0.03208 -0.01996 0.01223 1.24772 D2 -2.95737 -0.00052 0.03679 -0.01111 0.02571 -2.93166 D3 -0.85059 -0.00032 0.03999 -0.00756 0.03236 -0.81823 D4 -0.95991 0.00025 0.03406 -0.00607 0.02806 -0.93184 D5 1.13042 0.00033 0.03877 0.00277 0.04154 1.17196 D6 -3.04599 0.00053 0.04197 0.00632 0.04819 -2.99780 D7 -3.01288 -0.00005 0.03208 -0.00728 0.02487 -2.98801 D8 -0.92254 0.00003 0.03679 0.00156 0.03834 -0.88420 D9 1.18423 0.00024 0.03999 0.00511 0.04500 1.22923 D10 -1.09642 0.00112 0.02284 0.05942 0.08222 -1.01420 D11 1.09043 0.00025 0.02197 0.04640 0.06841 1.15884 D12 3.11856 0.00040 0.02012 0.04783 0.06795 -3.09668 D13 -2.80329 0.00105 0.09712 0.17959 0.27661 -2.52667 D14 1.39149 -0.00055 0.09829 0.16325 0.26163 1.65313 D15 -0.71604 0.00132 0.08546 0.17018 0.25565 -0.46039 Item Value Threshold Converged? Maximum Force 0.003386 0.000002 NO RMS Force 0.001065 0.000001 NO Maximum Displacement 0.404019 0.000006 NO RMS Displacement 0.100223 0.000004 NO Predicted change in Energy=-5.566051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029263 0.006376 -0.029882 2 6 0 1.335275 0.537612 0.548236 3 16 0 2.723320 -0.486583 -0.124268 4 1 0 3.505434 -0.472808 0.966392 5 1 0 1.470798 1.583625 0.272193 6 1 0 1.311533 0.434101 1.631798 7 8 0 -0.344380 -1.251684 0.507547 8 1 0 0.365853 -1.881592 0.336973 9 1 0 0.087255 -0.035857 -1.125485 10 1 0 -0.781321 0.690630 0.228768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523844 0.000000 3 S 2.740412 1.851461 0.000000 4 H 3.647731 2.430101 1.342174 0.000000 5 H 2.158005 1.090280 2.451888 2.974992 0.000000 6 H 2.142042 1.088754 2.434044 2.465451 1.787540 7 O 1.418151 2.454481 3.224182 3.954523 3.374795 8 H 1.952511 2.614758 2.777849 3.498258 3.637696 9 H 1.097949 2.165124 2.855596 4.031231 2.547629 10 H 1.091857 2.146032 3.713890 4.502660 2.423090 6 7 8 9 10 6 H 0.000000 7 O 2.616841 0.000000 8 H 2.816614 0.964526 0.000000 9 H 3.053248 2.081186 2.371316 0.000000 10 H 2.532654 2.010279 2.818519 1.765279 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 1.218061 0.431803 0.359329 2 6 0 -0.071291 0.898057 -0.305710 3 16 0 -1.417401 -0.289164 0.148602 4 1 0 -2.092838 -0.251653 -1.010625 5 1 0 -0.325973 1.903260 0.031060 6 1 0 0.062277 0.885403 -1.386166 7 8 0 1.752323 -0.742967 -0.228577 8 1 0 1.089246 -1.441451 -0.176044 9 1 0 1.062604 0.295877 1.437684 10 1 0 1.983905 1.199765 0.233359 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4194012 3.3391372 2.9115425 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 167.2362267288 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= 1.47D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999856 0.016454 0.001821 0.003712 Ang= 1.94 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) = -553.313503067 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.001741236 0.000042382 0.000784271 2 6 -0.002573857 -0.003410991 -0.001734779 3 16 0.001243558 0.001429303 0.001157484 4 1 -0.000052325 -0.000220431 0.000023932 5 1 0.001811456 -0.000294326 0.000152302 6 1 0.001115976 0.001307382 -0.000001366 7 8 -0.001620884 0.000610266 0.000244823 8 1 0.002027010 0.000030107 -0.000663476 9 1 -0.000088544 0.000302811 -0.000149539 10 1 -0.000121154 0.000203498 0.000186348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410991 RMS 0.001211981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003936897 RMS 0.001085047 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.99D-04 DEPred=-5.57D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 4.7568D-01 1.4663D+00 Trust test= 8.97D-01 RLast= 4.89D-01 DXMaxT set to 4.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00644 0.01165 0.04635 0.05162 Eigenvalues --- 0.05913 0.05952 0.11330 0.11935 0.13444 Eigenvalues --- 0.14080 0.14908 0.16868 0.21482 0.22891 Eigenvalues --- 0.23444 0.26197 0.29931 0.34089 0.34489 Eigenvalues --- 0.34614 0.34891 0.42526 0.54369 RFO step: Lambda=-4.15763044D-04 EMin= 1.81776541D-03 Quartic linear search produced a step of 0.08952. Iteration 1 RMS(Cart)= 0.04751622 RMS(Int)= 0.00152296 Iteration 2 RMS(Cart)= 0.00134281 RMS(Int)= 0.00004039 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87965 0.00076 0.00048 0.00345 0.00393 2.88357 R2 2.67992 -0.00083 -0.00047 -0.00303 -0.00350 2.67642 R3 2.07482 0.00013 0.00012 0.00059 0.00071 2.07553 R4 2.06331 0.00026 0.00005 0.00086 0.00092 2.06423 R5 3.49875 -0.00020 -0.00014 -0.00027 -0.00040 3.49835 R6 2.06033 -0.00010 -0.00011 -0.00064 -0.00075 2.05958 R7 2.05745 -0.00015 -0.00016 -0.00066 -0.00082 2.05663 R8 2.53634 -0.00001 0.00009 0.00004 0.00014 2.53648 R9 1.82269 0.00159 0.00016 0.00303 0.00320 1.82589 A1 1.97284 -0.00115 -0.00102 -0.00708 -0.00812 1.96472 A2 1.92486 0.00014 -0.00008 -0.00170 -0.00183 1.92303 A3 1.90490 0.00027 0.00106 0.00528 0.00636 1.91126 A4 1.93687 0.00021 -0.00044 -0.00316 -0.00366 1.93321 A5 1.84478 0.00073 0.00084 0.00783 0.00869 1.85347 A6 1.87518 -0.00013 -0.00025 -0.00026 -0.00050 1.87467 A7 1.88797 0.00394 -0.00123 0.01498 0.01370 1.90167 A8 1.92297 0.00053 0.00123 0.00838 0.00961 1.93258 A9 1.90259 0.00032 -0.00069 0.00577 0.00508 1.90767 A10 1.92364 -0.00235 0.00101 -0.01092 -0.01002 1.91362 A11 1.90207 -0.00175 -0.00057 -0.00807 -0.00872 1.89335 A12 1.92400 -0.00061 0.00022 -0.00969 -0.00955 1.91445 A13 1.70725 0.00019 0.00154 0.00514 0.00667 1.71392 A14 1.89476 -0.00254 -0.00163 -0.01753 -0.01916 1.87560 D1 1.24772 -0.00047 0.00110 -0.05041 -0.04931 1.19841 D2 -2.93166 -0.00059 0.00230 -0.04944 -0.04710 -2.97876 D3 -0.81823 -0.00080 0.00290 -0.05250 -0.04961 -0.86784 D4 -0.93184 0.00000 0.00251 -0.03963 -0.03714 -0.96898 D5 1.17196 -0.00011 0.00372 -0.03867 -0.03493 1.13703 D6 -2.99780 -0.00033 0.00431 -0.04172 -0.03744 -3.03524 D7 -2.98801 -0.00009 0.00223 -0.04149 -0.03928 -3.02728 D8 -0.88420 -0.00020 0.00343 -0.04053 -0.03707 -0.92127 D9 1.22923 -0.00042 0.00403 -0.04358 -0.03958 1.18965 D10 -1.01420 0.00040 0.00736 0.03169 0.03902 -0.97517 D11 1.15884 -0.00013 0.00612 0.02161 0.02776 1.18659 D12 -3.09668 0.00024 0.00608 0.02414 0.03023 -3.06645 D13 -2.52667 0.00019 0.02476 0.07789 0.10263 -2.42404 D14 1.65313 -0.00149 0.02342 0.06488 0.08841 1.74154 D15 -0.46039 0.00184 0.02289 0.08879 0.11158 -0.34881 Item Value Threshold Converged? Maximum Force 0.003937 0.000002 NO RMS Force 0.001085 0.000001 NO Maximum Displacement 0.147671 0.000006 NO RMS Displacement 0.047275 0.000004 NO Predicted change in Energy=-2.289654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017568 0.008168 -0.023868 2 6 0 1.331752 0.549217 0.531671 3 16 0 2.727961 -0.477216 -0.119604 4 1 0 3.453293 -0.550952 1.007374 5 1 0 1.474694 1.589546 0.239902 6 1 0 1.322925 0.470699 1.617119 7 8 0 -0.311249 -1.265430 0.501238 8 1 0 0.432925 -1.854570 0.320418 9 1 0 0.053275 -0.020477 -1.121238 10 1 0 -0.800114 0.674835 0.259261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525921 0.000000 3 S 2.755175 1.851249 0.000000 4 H 3.630465 2.436719 1.342245 0.000000 5 H 2.166460 1.089883 2.443649 3.014232 0.000000 6 H 2.147260 1.088320 2.426700 2.440087 1.780892 7 O 1.416301 2.448126 3.200550 3.865026 3.377688 8 H 1.939289 2.575016 2.712547 3.360647 3.599125 9 H 1.098325 2.165909 2.892373 4.046296 2.542697 10 H 1.092342 2.152867 3.730693 4.489287 2.451902 6 7 8 9 10 6 H 0.000000 7 O 2.632462 0.000000 8 H 2.807207 0.966217 0.000000 9 H 3.058081 2.077310 2.363557 0.000000 10 H 2.528387 2.015483 2.814607 1.765647 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 1.237371 0.436819 0.343479 2 6 0 -0.064310 0.901618 -0.303069 3 16 0 -1.416766 -0.277449 0.152768 4 1 0 -2.028275 -0.337963 -1.040554 5 1 0 -0.324775 1.905325 0.032452 6 1 0 0.049131 0.894703 -1.385439 7 8 0 1.723942 -0.768259 -0.219496 8 1 0 1.021795 -1.427727 -0.144208 9 1 0 1.105710 0.334161 1.429041 10 1 0 2.014759 1.186134 0.177929 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3069347 3.3713447 2.9236083 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 167.4043372385 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= 1.51D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999963 0.007504 -0.001339 0.003913 Ang= 0.98 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) = -553.313819163 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000214660 0.000501186 -0.000114506 2 6 -0.002439089 -0.001943455 -0.000393652 3 16 0.001191060 0.000513360 -0.000206568 4 1 -0.000658399 0.000105223 0.000184982 5 1 0.000903918 -0.000044455 -0.000366838 6 1 0.000501592 0.000920641 0.000260116 7 8 -0.000692854 -0.000249960 0.000110877 8 1 0.000593468 -0.000503687 0.000027626 9 1 -0.000005192 0.000622063 -0.000072631 10 1 0.000390835 0.000079084 0.000570594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439089 RMS 0.000742830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991750 RMS 0.000597553 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 Update second derivatives using D2CorX and points 4 5 DE= -3.16D-04 DEPred=-2.29D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.0000D-01 6.7635D-01 Trust test= 1.38D+00 RLast= 2.25D-01 DXMaxT set to 6.76D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00514 0.01201 0.04954 0.05077 Eigenvalues --- 0.05796 0.05921 0.09969 0.11866 0.13544 Eigenvalues --- 0.14037 0.15930 0.17783 0.21005 0.22793 Eigenvalues --- 0.23084 0.26232 0.31081 0.34087 0.34522 Eigenvalues --- 0.34678 0.34953 0.43712 0.54027 RFO step: Lambda=-3.22901444D-04 EMin= 1.17956643D-03 Quartic linear search produced a step of 0.89226. Iteration 1 RMS(Cart)= 0.08402374 RMS(Int)= 0.01385506 Iteration 2 RMS(Cart)= 0.01460735 RMS(Int)= 0.00037480 Iteration 3 RMS(Cart)= 0.00032281 RMS(Int)= 0.00011243 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88357 -0.00078 0.00350 -0.00473 -0.00123 2.88234 R2 2.67642 0.00075 -0.00312 0.00284 -0.00028 2.67614 R3 2.07553 0.00006 0.00063 0.00015 0.00078 2.07632 R4 2.06423 -0.00010 0.00082 -0.00053 0.00029 2.06452 R5 3.49835 0.00007 -0.00036 0.00138 0.00102 3.49938 R6 2.05958 0.00017 -0.00067 0.00072 0.00005 2.05963 R7 2.05663 0.00019 -0.00073 0.00102 0.00029 2.05692 R8 2.53648 -0.00021 0.00012 -0.00126 -0.00114 2.53534 R9 1.82589 0.00076 0.00285 0.00156 0.00441 1.83030 A1 1.96472 0.00035 -0.00724 0.00406 -0.00320 1.96152 A2 1.92303 -0.00023 -0.00163 -0.00062 -0.00229 1.92074 A3 1.91126 -0.00065 0.00568 -0.00994 -0.00425 1.90702 A4 1.93321 0.00016 -0.00326 0.00664 0.00333 1.93654 A5 1.85347 0.00014 0.00776 -0.00160 0.00616 1.85964 A6 1.87467 0.00023 -0.00045 0.00102 0.00056 1.87523 A7 1.90167 0.00199 0.01223 0.01005 0.02215 1.92383 A8 1.93258 0.00006 0.00857 -0.00054 0.00811 1.94069 A9 1.90767 0.00024 0.00454 0.00656 0.01106 1.91873 A10 1.91362 -0.00128 -0.00894 -0.01145 -0.02062 1.89300 A11 1.89335 -0.00076 -0.00778 -0.00012 -0.00825 1.88510 A12 1.91445 -0.00025 -0.00852 -0.00435 -0.01309 1.90136 A13 1.71392 -0.00151 0.00595 -0.01362 -0.00766 1.70626 A14 1.87560 0.00019 -0.01709 0.00583 -0.01126 1.86434 D1 1.19841 0.00010 -0.04399 -0.03420 -0.07816 1.12025 D2 -2.97876 -0.00017 -0.04203 -0.04224 -0.08420 -3.06296 D3 -0.86784 -0.00029 -0.04426 -0.04372 -0.08805 -0.95589 D4 -0.96898 -0.00019 -0.03314 -0.04534 -0.07846 -1.04744 D5 1.13703 -0.00045 -0.03117 -0.05339 -0.08451 1.05252 D6 -3.03524 -0.00057 -0.03341 -0.05486 -0.08836 -3.12359 D7 -3.02728 0.00006 -0.03504 -0.04021 -0.07524 -3.10252 D8 -0.92127 -0.00020 -0.03308 -0.04826 -0.08128 -1.00255 D9 1.18965 -0.00032 -0.03532 -0.04973 -0.08513 1.10452 D10 -0.97517 -0.00011 0.03482 0.00714 0.04194 -0.93323 D11 1.18659 -0.00004 0.02477 0.01433 0.03910 1.22569 D12 -3.06645 0.00039 0.02697 0.01803 0.04501 -3.02143 D13 -2.42404 0.00009 0.09158 0.14784 0.23935 -2.18469 D14 1.74154 -0.00045 0.07888 0.14929 0.22852 1.97006 D15 -0.34881 0.00107 0.09956 0.16139 0.26067 -0.08814 Item Value Threshold Converged? Maximum Force 0.001992 0.000002 NO RMS Force 0.000598 0.000001 NO Maximum Displacement 0.296300 0.000006 NO RMS Displacement 0.094596 0.000004 NO Predicted change in Energy=-2.670552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012435 0.005841 -0.010546 2 6 0 1.330224 0.577580 0.502283 3 16 0 2.751329 -0.437451 -0.113591 4 1 0 3.309881 -0.707747 1.075932 5 1 0 1.470142 1.605642 0.168489 6 1 0 1.346520 0.554105 1.590382 7 8 0 -0.243637 -1.293275 0.491661 8 1 0 0.535854 -1.831005 0.288357 9 1 0 0.001465 0.011645 -1.109215 10 1 0 -0.811183 0.638485 0.328521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525269 0.000000 3 S 2.776448 1.851791 0.000000 4 H 3.544403 2.429029 1.341642 0.000000 5 H 2.171711 1.089911 2.428010 3.091902 0.000000 6 H 2.154843 1.088475 2.420784 2.389920 1.772792 7 O 1.416152 2.444842 3.173104 3.648521 3.383075 8 H 1.933213 2.545205 2.647996 3.094706 3.563398 9 H 1.098740 2.163980 2.958835 4.029641 2.516022 10 H 1.092498 2.149308 3.747611 4.399333 2.483032 6 7 8 9 10 6 H 0.000000 7 O 2.673687 0.000000 8 H 2.835701 0.968552 0.000000 9 H 3.064517 2.079831 2.373634 0.000000 10 H 2.501019 2.020005 2.813272 1.766468 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 1.260293 0.445623 0.315993 2 6 0 -0.056219 0.907971 -0.300023 3 16 0 -1.420678 -0.258159 0.155523 4 1 0 -1.842515 -0.537699 -1.087020 5 1 0 -0.324682 1.905690 0.046951 6 1 0 0.026430 0.921687 -1.385268 7 8 0 1.685243 -0.804799 -0.195232 8 1 0 0.946901 -1.420732 -0.078745 9 1 0 1.173149 0.413447 1.410799 10 1 0 2.045173 1.164977 0.070953 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1107709 3.4178173 2.9345957 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 167.5694300338 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= 1.48D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.014552 -0.000327 0.004516 Ang= 1.75 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) = -553.314162532 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000798735 0.000827425 -0.000275172 2 6 -0.001302438 -0.000829990 0.000530382 3 16 0.001191530 0.000098912 -0.000189564 4 1 -0.000266408 -0.000104193 0.000002635 5 1 -0.000228583 0.000039553 -0.000649872 6 1 0.000145739 0.000411420 0.000056254 7 8 0.000483863 -0.000070189 -0.000231066 8 1 -0.000865569 -0.000154889 0.000019637 9 1 0.000077940 0.000014119 0.000275878 10 1 -0.000034808 -0.000232167 0.000460887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302438 RMS 0.000506554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397727 RMS 0.000492179 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 5 6 DE= -3.43D-04 DEPred=-2.67D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 1.1375D+00 1.4879D+00 Trust test= 1.29D+00 RLast= 4.96D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00483 0.01287 0.04587 0.05058 Eigenvalues --- 0.05679 0.05970 0.10275 0.11870 0.13848 Eigenvalues --- 0.14017 0.16084 0.17213 0.20896 0.22797 Eigenvalues --- 0.23776 0.26228 0.30992 0.34126 0.34529 Eigenvalues --- 0.34671 0.34947 0.43671 0.54608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.75060224D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16753 -1.16753 Iteration 1 RMS(Cart)= 0.08002982 RMS(Int)= 0.02866389 Iteration 2 RMS(Cart)= 0.03254923 RMS(Int)= 0.00170061 Iteration 3 RMS(Cart)= 0.00144397 RMS(Int)= 0.00020182 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00020182 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88234 -0.00063 -0.00144 -0.00133 -0.00276 2.87958 R2 2.67614 0.00020 -0.00033 -0.00034 -0.00067 2.67547 R3 2.07632 -0.00028 0.00091 -0.00169 -0.00078 2.07554 R4 2.06452 0.00003 0.00034 0.00038 0.00072 2.06524 R5 3.49938 0.00078 0.00120 0.00535 0.00654 3.50592 R6 2.05963 0.00021 0.00006 0.00073 0.00079 2.06042 R7 2.05692 0.00005 0.00034 -0.00022 0.00012 2.05704 R8 2.53534 -0.00009 -0.00133 0.00014 -0.00119 2.53415 R9 1.83030 -0.00061 0.00515 -0.00353 0.00162 1.83192 A1 1.96152 0.00133 -0.00374 0.00964 0.00591 1.96743 A2 1.92074 -0.00023 -0.00268 0.00195 -0.00074 1.92000 A3 1.90702 -0.00046 -0.00496 -0.00127 -0.00622 1.90079 A4 1.93654 -0.00042 0.00389 -0.00398 -0.00010 1.93644 A5 1.85964 -0.00057 0.00720 -0.00908 -0.00188 1.85775 A6 1.87523 0.00030 0.00065 0.00212 0.00275 1.87798 A7 1.92383 0.00140 0.02587 0.00410 0.02972 1.95354 A8 1.94069 -0.00088 0.00947 -0.01461 -0.00490 1.93579 A9 1.91873 0.00008 0.01291 0.00099 0.01367 1.93240 A10 1.89300 -0.00039 -0.02408 0.00253 -0.02167 1.87133 A11 1.88510 -0.00043 -0.00963 0.00377 -0.00666 1.87844 A12 1.90136 0.00022 -0.01529 0.00376 -0.01178 1.88958 A13 1.70626 -0.00035 -0.00894 0.00344 -0.00550 1.70076 A14 1.86434 0.00092 -0.01315 0.00982 -0.00333 1.86101 D1 1.12025 0.00022 -0.09125 0.01196 -0.07913 1.04112 D2 -3.06296 0.00009 -0.09831 0.00832 -0.08993 3.13029 D3 -0.95589 -0.00016 -0.10280 0.00416 -0.09886 -1.05475 D4 -1.04744 -0.00002 -0.09161 0.00872 -0.08272 -1.13017 D5 1.05252 -0.00015 -0.09866 0.00508 -0.09352 0.95900 D6 -3.12359 -0.00040 -0.10316 0.00092 -0.10245 3.05714 D7 -3.10252 0.00003 -0.08784 0.00576 -0.08193 3.09874 D8 -1.00255 -0.00010 -0.09490 0.00212 -0.09273 -1.09528 D9 1.10452 -0.00035 -0.09939 -0.00204 -0.10165 1.00286 D10 -0.93323 -0.00040 0.04897 -0.04519 0.00377 -0.92946 D11 1.22569 -0.00003 0.04565 -0.03854 0.00709 1.23278 D12 -3.02143 -0.00023 0.05255 -0.04335 0.00922 -3.01221 D13 -2.18469 -0.00018 0.27945 0.00830 0.28763 -1.89706 D14 1.97006 0.00029 0.26681 0.02216 0.28947 2.25953 D15 -0.08814 0.00048 0.30434 0.01424 0.31821 0.23007 Item Value Threshold Converged? Maximum Force 0.001398 0.000002 NO RMS Force 0.000492 0.000001 NO Maximum Displacement 0.327706 0.000006 NO RMS Displacement 0.103957 0.000004 NO Predicted change in Energy=-1.734114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018441 0.000201 0.009013 2 6 0 1.332748 0.611412 0.479126 3 16 0 2.797569 -0.378711 -0.082940 4 1 0 3.137014 -0.881162 1.113154 5 1 0 1.455283 1.620853 0.085646 6 1 0 1.366766 0.662423 1.565938 7 8 0 -0.173234 -1.318695 0.486785 8 1 0 0.618495 -1.820842 0.240270 9 1 0 -0.040488 0.033210 -1.087237 10 1 0 -0.809565 0.595132 0.402519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523807 0.000000 3 S 2.806347 1.855253 0.000000 4 H 3.423657 2.425932 1.341015 0.000000 5 H 2.167234 1.090327 2.414210 3.184976 0.000000 6 H 2.163455 1.088540 2.418668 2.391953 1.765698 7 O 1.415800 2.448132 3.167622 3.397280 3.384364 8 H 1.931254 2.546187 2.632978 2.826281 3.545333 9 H 1.098328 2.161848 3.038563 3.971689 2.476610 10 H 1.092879 2.143743 3.767686 4.273164 2.506401 6 7 8 9 10 6 H 0.000000 7 O 2.731483 0.000000 8 H 2.912715 0.969410 0.000000 9 H 3.068487 2.079137 2.373614 0.000000 10 H 2.468702 2.018601 2.811158 1.768221 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 1.280628 0.454030 0.287612 2 6 0 -0.051482 0.913816 -0.292102 3 16 0 -1.434633 -0.241416 0.148690 4 1 0 -1.613596 -0.771300 -1.070127 5 1 0 -0.321306 1.899870 0.086982 6 1 0 -0.000688 0.967986 -1.378106 7 8 0 1.661407 -0.830939 -0.168845 8 1 0 0.914794 -1.422156 0.012228 9 1 0 1.244068 0.486115 1.384863 10 1 0 2.064722 1.142573 -0.037177 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9896698 3.4319887 2.9174667 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 167.4228309601 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= 1.29D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999907 0.013420 0.000985 0.002345 Ang= 1.57 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) = -553.314401202 A.U. after 11 cycles NFock= 11 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 0.000253478 0.000718539 -0.000525124 2 6 0.000706446 -0.000544472 0.001015744 3 16 -0.000531371 0.000992184 -0.000494643 4 1 -0.000092614 -0.000238042 0.000372062 5 1 -0.000193817 -0.000096231 -0.000701969 6 1 0.000003997 0.000041881 0.000103764 7 8 0.001470298 -0.000353296 0.000182750 8 1 -0.001707624 -0.000044277 -0.000169128 9 1 0.000326448 -0.000264738 0.000251201 10 1 -0.000235240 -0.000211547 -0.000034658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707624 RMS 0.000593251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328649 RMS 0.000461479 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 6 7 DE= -2.39D-04 DEPred=-1.73D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 1.9130D+00 1.7639D+00 Trust test= 1.38D+00 RLast= 5.88D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00496 0.01316 0.04203 0.05060 Eigenvalues --- 0.05711 0.05986 0.10602 0.11919 0.13925 Eigenvalues --- 0.14051 0.16183 0.16615 0.20542 0.23162 Eigenvalues --- 0.24208 0.26342 0.31028 0.34104 0.34527 Eigenvalues --- 0.34666 0.34947 0.43688 0.54696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.07254578D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60325 -0.37561 -0.22764 Iteration 1 RMS(Cart)= 0.06681875 RMS(Int)= 0.01575280 Iteration 2 RMS(Cart)= 0.01737246 RMS(Int)= 0.00054229 Iteration 3 RMS(Cart)= 0.00043395 RMS(Int)= 0.00022725 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87958 0.00006 -0.00195 0.00058 -0.00137 2.87821 R2 2.67547 0.00041 -0.00047 0.00155 0.00108 2.67656 R3 2.07554 -0.00028 -0.00029 -0.00107 -0.00136 2.07418 R4 2.06524 0.00005 0.00050 0.00014 0.00064 2.06588 R5 3.50592 -0.00086 0.00418 -0.00551 -0.00133 3.50459 R6 2.06042 0.00014 0.00049 0.00055 0.00103 2.06145 R7 2.05704 0.00011 0.00014 0.00041 0.00056 2.05760 R8 2.53415 0.00040 -0.00097 0.00200 0.00103 2.53518 R9 1.83192 -0.00133 0.00198 -0.00328 -0.00130 1.83062 A1 1.96743 0.00109 0.00284 0.00617 0.00901 1.97644 A2 1.92000 -0.00021 -0.00097 0.00002 -0.00097 1.91903 A3 1.90079 -0.00016 -0.00472 -0.00068 -0.00539 1.89540 A4 1.93644 -0.00041 0.00070 -0.00221 -0.00153 1.93492 A5 1.85775 -0.00053 0.00027 -0.00460 -0.00431 1.85344 A6 1.87798 0.00018 0.00178 0.00097 0.00274 1.88072 A7 1.95354 0.00025 0.02297 0.00111 0.02375 1.97729 A8 1.93579 -0.00056 -0.00111 -0.00796 -0.00874 1.92705 A9 1.93240 0.00010 0.01076 0.00397 0.01437 1.94677 A10 1.87133 -0.00017 -0.01777 -0.00570 -0.02343 1.84790 A11 1.87844 0.00010 -0.00590 0.00514 -0.00172 1.87672 A12 1.88958 0.00030 -0.01008 0.00363 -0.00658 1.88300 A13 1.70076 -0.00028 -0.00506 -0.00291 -0.00797 1.69279 A14 1.86101 0.00114 -0.00457 0.00911 0.00454 1.86555 D1 1.04112 0.00038 -0.06553 0.02210 -0.04319 0.99793 D2 3.13029 -0.00005 -0.07342 0.01017 -0.06320 3.06709 D3 -1.05475 0.00002 -0.07968 0.01211 -0.06782 -1.12257 D4 -1.13017 0.00028 -0.06777 0.02048 -0.04705 -1.17722 D5 0.95900 -0.00015 -0.07565 0.00855 -0.06707 0.89193 D6 3.05714 -0.00008 -0.08192 0.01050 -0.07168 2.98546 D7 3.09874 0.00028 -0.06655 0.01969 -0.04663 3.05210 D8 -1.09528 -0.00016 -0.07444 0.00777 -0.06665 -1.16193 D9 1.00286 -0.00008 -0.08070 0.00971 -0.07126 0.93160 D10 -0.92946 -0.00057 0.01182 -0.05669 -0.04488 -0.97433 D11 1.23278 -0.00034 0.01318 -0.05378 -0.04060 1.19219 D12 -3.01221 -0.00066 0.01581 -0.05643 -0.04061 -3.05282 D13 -1.89706 -0.00018 0.22800 0.00788 0.23573 -1.66133 D14 2.25953 0.00047 0.22664 0.02088 0.24795 2.50748 D15 0.23007 0.00016 0.25130 0.01697 0.26797 0.49804 Item Value Threshold Converged? Maximum Force 0.001329 0.000002 NO RMS Force 0.000461 0.000001 NO Maximum Displacement 0.266671 0.000006 NO RMS Displacement 0.078640 0.000004 NO Predicted change in Energy=-1.208154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031821 -0.006955 0.027002 2 6 0 1.337143 0.638477 0.473475 3 16 0 2.841142 -0.316434 -0.041773 4 1 0 2.995897 -1.005271 1.098988 5 1 0 1.444488 1.628013 0.027042 6 1 0 1.376594 0.753655 1.555481 7 8 0 -0.124119 -1.334506 0.495402 8 1 0 0.652207 -1.831216 0.197037 9 1 0 -0.051363 0.033972 -1.066685 10 1 0 -0.800782 0.564085 0.446304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523084 0.000000 3 S 2.827152 1.854548 0.000000 4 H 3.306288 2.417569 1.341559 0.000000 5 H 2.160728 1.090873 2.395047 3.238845 0.000000 6 H 2.173290 1.088834 2.416859 2.433998 1.762168 7 O 1.416372 2.455287 3.180849 3.194873 3.384732 8 H 1.934353 2.577778 2.672645 2.643593 3.552868 9 H 1.097609 2.159969 3.088659 3.880201 2.444336 10 H 1.093219 2.139391 3.778510 4.159765 2.519714 6 7 8 9 10 6 H 0.000000 7 O 2.781425 0.000000 8 H 3.008598 0.968723 0.000000 9 H 3.071280 2.078014 2.360282 0.000000 10 H 2.450954 2.016168 2.812610 1.769686 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 1.287476 0.462893 0.271579 2 6 0 -0.056459 0.914741 -0.284711 3 16 0 -1.448758 -0.235472 0.137024 4 1 0 -1.418411 -0.951295 -0.997197 5 1 0 -0.333879 1.884259 0.131316 6 1 0 -0.028185 1.011737 -1.368847 7 8 0 1.661400 -0.834746 -0.155533 8 1 0 0.940767 -1.431883 0.094546 9 1 0 1.279854 0.526697 1.367305 10 1 0 2.062673 1.140203 -0.096454 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9837068 3.4198614 2.8911825 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 167.1977623159 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= 1.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999968 0.007558 0.001572 -0.002031 Ang= 0.91 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) = -553.314527810 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000250628 0.000562402 -0.000359059 2 6 0.002483871 0.000062646 0.000627002 3 16 -0.001810097 0.001005712 -0.000353017 4 1 0.000144781 -0.000395333 0.000340537 5 1 -0.000321977 0.000028137 -0.000381226 6 1 -0.000453146 -0.000341668 0.000122486 7 8 0.001781609 -0.000441143 0.000549752 8 1 -0.001723534 0.000148954 -0.000214375 9 1 0.000469992 -0.000324707 0.000111915 10 1 -0.000320870 -0.000305001 -0.000444014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483871 RMS 0.000812588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660366 RMS 0.000521835 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 7 8 DE= -1.27D-04 DEPred=-1.21D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 2.9665D+00 1.4383D+00 Trust test= 1.05D+00 RLast= 4.79D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00531 0.00929 0.04124 0.05033 Eigenvalues --- 0.05649 0.05993 0.11220 0.11935 0.14026 Eigenvalues --- 0.14194 0.16096 0.17035 0.20615 0.22765 Eigenvalues --- 0.24836 0.26366 0.31059 0.34080 0.34525 Eigenvalues --- 0.34669 0.34943 0.43609 0.54124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.62693102D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75519 -2.00000 1.07081 0.17399 Iteration 1 RMS(Cart)= 0.06855145 RMS(Int)= 0.00459654 Iteration 2 RMS(Cart)= 0.00416960 RMS(Int)= 0.00034828 Iteration 3 RMS(Cart)= 0.00001561 RMS(Int)= 0.00034821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87821 0.00029 0.00262 -0.00147 0.00115 2.87936 R2 2.67656 0.00038 0.00169 0.00059 0.00228 2.67884 R3 2.07418 -0.00016 -0.00020 -0.00014 -0.00033 2.07385 R4 2.06588 -0.00008 -0.00046 -0.00064 -0.00110 2.06479 R5 3.50459 -0.00166 -0.00933 -0.00146 -0.01079 3.49380 R6 2.06145 0.00015 -0.00021 0.00074 0.00053 2.06198 R7 2.05760 0.00007 0.00021 0.00003 0.00025 2.05784 R8 2.53518 0.00051 0.00245 -0.00010 0.00235 2.53753 R9 1.83062 -0.00139 -0.00377 -0.00066 -0.00443 1.82619 A1 1.97644 0.00012 0.00001 -0.00167 -0.00167 1.97476 A2 1.91903 -0.00012 0.00059 -0.00071 -0.00010 1.91893 A3 1.89540 0.00038 0.00441 0.00184 0.00624 1.90164 A4 1.93492 -0.00004 -0.00161 0.00150 -0.00010 1.93482 A5 1.85344 -0.00033 -0.00198 -0.00187 -0.00389 1.84955 A6 1.88072 -0.00001 -0.00145 0.00106 -0.00037 1.88034 A7 1.97729 -0.00113 -0.02291 -0.00104 -0.02351 1.95378 A8 1.92705 -0.00010 -0.00192 -0.00102 -0.00349 1.92357 A9 1.94677 -0.00020 -0.00809 -0.00347 -0.01097 1.93580 A10 1.84790 0.00039 0.01287 0.00206 0.01474 1.86263 A11 1.87672 0.00085 0.00843 0.00383 0.01373 1.89045 A12 1.88300 0.00029 0.01197 0.00004 0.01217 1.89517 A13 1.69279 0.00042 0.00216 0.00328 0.00544 1.69823 A14 1.86555 0.00073 0.00953 0.00065 0.01018 1.87573 D1 0.99793 0.00031 0.07948 -0.00241 0.07667 1.07460 D2 3.06709 -0.00001 0.07886 -0.00117 0.07768 -3.13842 D3 -1.12257 0.00016 0.08716 -0.00407 0.08348 -1.03909 D4 -1.17722 0.00037 0.08109 -0.00259 0.07811 -1.09911 D5 0.89193 0.00005 0.08047 -0.00135 0.07911 0.97104 D6 2.98546 0.00022 0.08877 -0.00425 0.08492 3.07038 D7 3.05210 0.00023 0.07986 -0.00454 0.07494 3.12704 D8 -1.16193 -0.00009 0.07924 -0.00330 0.07594 -1.08599 D9 0.93160 0.00008 0.08753 -0.00620 0.08175 1.01335 D10 -0.97433 -0.00043 -0.04589 -0.01462 -0.06050 -1.03483 D11 1.19219 -0.00052 -0.04629 -0.01566 -0.06196 1.13022 D12 -3.05282 -0.00075 -0.04998 -0.01470 -0.06468 -3.11750 D13 -1.66133 0.00002 -0.22166 0.04285 -0.17856 -1.83989 D14 2.50748 0.00055 -0.21285 0.04333 -0.17012 2.33736 D15 0.49804 -0.00037 -0.23909 0.04052 -0.19822 0.29982 Item Value Threshold Converged? Maximum Force 0.001660 0.000002 NO RMS Force 0.000522 0.000001 NO Maximum Displacement 0.224880 0.000006 NO RMS Displacement 0.069960 0.000004 NO Predicted change in Energy=-6.602695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032992 -0.003066 0.016392 2 6 0 1.339481 0.623180 0.488140 3 16 0 2.812103 -0.337535 -0.083363 4 1 0 3.114898 -0.903445 1.096119 5 1 0 1.443843 1.629880 0.080363 6 1 0 1.371268 0.683921 1.574945 7 8 0 -0.168080 -1.314796 0.514856 8 1 0 0.572683 -1.856787 0.212520 9 1 0 -0.013910 0.009757 -1.079964 10 1 0 -0.802248 0.592712 0.392266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523694 0.000000 3 S 2.800942 1.848839 0.000000 4 H 3.387424 2.419159 1.342802 0.000000 5 H 2.158959 1.091155 2.402012 3.200301 0.000000 6 H 2.166107 1.088964 2.422677 2.406087 1.770277 7 O 1.417579 2.455444 3.192866 3.359319 3.384995 8 H 1.940622 2.610399 2.722255 2.855253 3.596280 9 H 1.097434 2.160302 3.016649 3.919020 2.469048 10 H 1.092639 2.144090 3.762328 4.251815 2.493577 6 7 8 9 10 6 H 0.000000 7 O 2.736466 0.000000 8 H 2.991511 0.966380 0.000000 9 H 3.069487 2.078859 2.344907 0.000000 10 H 2.476130 2.013898 2.814745 1.768835 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 1.266382 0.459550 0.293459 2 6 0 -0.063966 0.906856 -0.299615 3 16 0 -1.440676 -0.244155 0.145415 4 1 0 -1.557214 -0.841644 -1.051473 5 1 0 -0.338317 1.889197 0.088142 6 1 0 -0.005132 0.966343 -1.385360 7 8 0 1.685123 -0.811838 -0.173189 8 1 0 0.999107 -1.449072 0.065989 9 1 0 1.211775 0.474955 1.389425 10 1 0 2.045106 1.162970 -0.010922 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0662005 3.4016059 2.9028248 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 167.2561214885 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/44376/Gau-3023545.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.005890 0.000170 -0.002974 Ang= -0.76 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) = -553.314556975 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000482428 -0.000242320 0.000438349 2 6 -0.000905408 -0.000290158 -0.000685985 3 16 0.001158266 -0.000184658 0.000858679 4 1 -0.000123777 -0.000196502 -0.000570023 5 1 -0.000083278 -0.000000281 0.000311543 6 1 0.000323790 0.000132205 -0.000329121 7 8 -0.000301793 0.000643162 0.000537931 8 1 0.000504804 0.000070774 -0.000500624 9 1 0.000206407 -0.000003460 0.000046583 10 1 -0.000296583 0.000071238 -0.000107332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158266 RMS 0.000452348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000950873 RMS 0.000393865 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 7 8 9 DE= -2.92D-05 DEPred=-6.60D-05 R= 4.42D-01 Trust test= 4.42D-01 RLast= 4.12D-01 DXMaxT set to 1.76D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00357 0.00786 0.04564 0.05003 Eigenvalues --- 0.05849 0.05960 0.10244 0.11965 0.13954 Eigenvalues --- 0.14025 0.15944 0.17604 0.20749 0.23739 Eigenvalues --- 0.25233 0.26525 0.31034 0.34082 0.34525 Eigenvalues --- 0.34681 0.35051 0.44193 0.54143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.00567011D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.11974 1.85502 -2.00000 0.75438 0.51034 Iteration 1 RMS(Cart)= 0.01848779 RMS(Int)= 0.00051186 Iteration 2 RMS(Cart)= 0.00021414 RMS(Int)= 0.00046290 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87936 -0.00003 0.00183 -0.00144 0.00039 2.87975 R2 2.67884 -0.00068 -0.00078 0.00175 0.00097 2.67981 R3 2.07385 -0.00006 -0.00004 -0.00028 -0.00033 2.07352 R4 2.06479 0.00023 0.00064 -0.00090 -0.00026 2.06453 R5 3.49380 0.00093 0.00230 -0.00666 -0.00436 3.48944 R6 2.06198 -0.00012 -0.00086 0.00115 0.00029 2.06227 R7 2.05784 -0.00031 -0.00017 0.00031 0.00014 2.05799 R8 2.53753 -0.00045 0.00021 0.00084 0.00104 2.53857 R9 1.82619 0.00050 -0.00030 -0.00156 -0.00186 1.82434 A1 1.97476 -0.00070 0.00266 -0.00206 0.00059 1.97536 A2 1.91893 -0.00003 0.00150 -0.00178 -0.00024 1.91869 A3 1.90164 0.00038 -0.00092 0.00262 0.00171 1.90335 A4 1.93482 0.00028 -0.00258 0.00221 -0.00037 1.93445 A5 1.84955 0.00019 0.00042 -0.00227 -0.00189 1.84767 A6 1.88034 -0.00008 -0.00132 0.00149 0.00019 1.88053 A7 1.95378 0.00095 -0.00511 -0.00097 -0.00551 1.94827 A8 1.92357 -0.00003 -0.00047 -0.00137 -0.00256 1.92101 A9 1.93580 -0.00008 -0.00008 -0.00264 -0.00200 1.93380 A10 1.86263 -0.00019 0.00420 -0.00197 0.00206 1.86469 A11 1.89045 -0.00057 -0.00401 0.00684 0.00479 1.89524 A12 1.89517 -0.00012 0.00311 0.00029 0.00371 1.89888 A13 1.69823 0.00061 -0.00109 0.00187 0.00078 1.69901 A14 1.87573 -0.00089 0.00189 0.00249 0.00438 1.88012 D1 1.07460 -0.00023 0.02236 0.00232 0.02416 1.09876 D2 -3.13842 0.00012 0.02326 -0.00167 0.02156 -3.11687 D3 -1.03909 -0.00010 0.02662 -0.00391 0.02322 -1.01587 D4 -1.09911 -0.00006 0.02261 0.00230 0.02440 -1.07472 D5 0.97104 0.00030 0.02351 -0.00169 0.02179 0.99284 D6 3.07038 0.00007 0.02687 -0.00393 0.02346 3.09384 D7 3.12704 -0.00017 0.02381 -0.00003 0.02330 -3.13285 D8 -1.08599 0.00018 0.02472 -0.00402 0.02069 -1.06529 D9 1.01335 -0.00004 0.02807 -0.00627 0.02236 1.03571 D10 -1.03483 0.00010 0.00857 -0.03794 -0.02937 -1.06420 D11 1.13022 -0.00025 0.01061 -0.04012 -0.02953 1.10069 D12 -3.11750 -0.00009 0.00792 -0.03851 -0.03057 3.13512 D13 -1.83989 0.00039 -0.11265 0.07529 -0.03704 -1.87693 D14 2.33736 -0.00002 -0.10992 0.07881 -0.03200 2.30536 D15 0.29982 0.00051 -0.11648 0.07605 -0.03986 0.25996 Item Value Threshold Converged? Maximum Force 0.000951 0.000002 NO RMS Force 0.000394 0.000001 NO Maximum Displacement 0.052556 0.000006 NO RMS Displacement 0.018584 0.000004 NO Predicted change in Energy=-7.061912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035441 -0.002828 0.014701 2 6 0 1.340982 0.620395 0.493687 3 16 0 2.807314 -0.336719 -0.092387 4 1 0 3.142081 -0.879271 1.090054 5 1 0 1.442479 1.630691 0.093745 6 1 0 1.370172 0.668929 1.581252 7 8 0 -0.179111 -1.309095 0.523253 8 1 0 0.544871 -1.867609 0.213572 9 1 0 -0.000070 -0.000255 -1.081983 10 1 0 -0.801130 0.599582 0.376379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523900 0.000000 3 S 2.793963 1.846531 0.000000 4 H 3.402315 2.418390 1.343354 0.000000 5 H 2.157403 1.091309 2.401691 3.190797 0.000000 6 H 2.164912 1.089039 2.424412 2.403719 1.772821 7 O 1.418095 2.456520 3.200510 3.396517 3.384727 8 H 1.943317 2.627246 2.748797 2.913852 3.613608 9 H 1.097262 2.160176 2.995648 3.919633 2.474524 10 H 1.092502 2.145423 3.757296 4.271446 2.485328 6 7 8 9 10 6 H 0.000000 7 O 2.726210 0.000000 8 H 2.997616 0.965397 0.000000 9 H 3.068907 2.078918 2.337185 0.000000 10 H 2.484166 2.012840 2.815184 1.768706 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 1.259064 0.459134 0.299900 2 6 0 -0.067661 0.903565 -0.303882 3 16 0 -1.439846 -0.247001 0.146654 4 1 0 -1.585100 -0.821510 -1.058933 5 1 0 -0.342090 1.888050 0.078783 6 1 0 -0.000379 0.955335 -1.389607 7 8 0 1.695262 -0.802561 -0.178482 8 1 0 1.027465 -1.455942 0.064690 9 1 0 1.190248 0.458792 1.395001 10 1 0 2.036882 1.171585 0.015343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1079819 3.3907171 2.9025126 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 167.2407205441 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= 1.23D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001560 0.000298 -0.001553 Ang= -0.25 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) = -553.314488691 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000659662 -0.000536284 0.000737557 2 6 -0.001894285 -0.000236683 -0.001230181 3 16 0.002091178 -0.000686864 0.001303787 4 1 -0.000178377 -0.000153582 -0.000904964 5 1 -0.000032052 0.000031468 0.000624350 6 1 0.000503529 0.000245934 -0.000473948 7 8 -0.000968208 0.001054737 0.000630973 8 1 0.001290900 -0.000037441 -0.000645646 9 1 0.000113955 0.000119221 -0.000004522 10 1 -0.000266979 0.000199494 -0.000037407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091178 RMS 0.000805116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828635 RMS 0.000655319 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 7 8 9 10 DE= 6.83D-05 DEPred=-7.06D-05 R=-9.67D-01 Trust test=-9.67D-01 RLast= 1.07D-01 DXMaxT set to 8.82D-01 ITU= -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00375 0.00752 0.04608 0.05001 Eigenvalues --- 0.05919 0.05953 0.10240 0.11982 0.13935 Eigenvalues --- 0.14034 0.15870 0.17569 0.20760 0.23845 Eigenvalues --- 0.25295 0.26559 0.31048 0.34081 0.34526 Eigenvalues --- 0.34684 0.35065 0.44121 0.54229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.03271640D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 6 EnCoef did 35 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36770 0.00000 0.55688 0.00000 0.00000 En-DIIS coefs: 0.07542 Iteration 1 RMS(Cart)= 0.06660378 RMS(Int)= 0.02569782 Iteration 2 RMS(Cart)= 0.03006461 RMS(Int)= 0.00141532 Iteration 3 RMS(Cart)= 0.00121788 RMS(Int)= 0.00003433 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00003432 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87975 -0.00012 -0.00057 -0.00022 -0.00079 2.87896 R2 2.67981 -0.00099 -0.00207 0.00126 -0.00081 2.67900 R3 2.07352 0.00000 0.00052 -0.00128 -0.00076 2.07276 R4 2.06453 0.00030 0.00073 0.00015 0.00088 2.06541 R5 3.48944 0.00183 0.00911 -0.00664 0.00247 3.49190 R6 2.06227 -0.00020 -0.00066 0.00107 0.00041 2.06269 R7 2.05799 -0.00045 -0.00032 -0.00012 -0.00044 2.05754 R8 2.53857 -0.00078 -0.00205 0.00119 -0.00086 2.53771 R9 1.82434 0.00120 0.00362 -0.00293 0.00069 1.82503 A1 1.97536 -0.00110 -0.00020 0.00153 0.00133 1.97668 A2 1.91869 0.00002 0.00052 -0.00285 -0.00233 1.91636 A3 1.90335 0.00041 -0.00383 0.00329 -0.00054 1.90280 A4 1.93445 0.00044 0.00017 -0.00074 -0.00057 1.93388 A5 1.84767 0.00041 0.00365 -0.00340 0.00025 1.84791 A6 1.88053 -0.00012 -0.00034 0.00238 0.00205 1.88258 A7 1.94827 0.00150 0.01264 0.00862 0.02131 1.96958 A8 1.92101 0.00006 0.00424 -0.00605 -0.00181 1.91920 A9 1.93380 -0.00010 0.00525 0.00327 0.00852 1.94232 A10 1.86469 -0.00027 -0.00566 -0.00921 -0.01478 1.84990 A11 1.89524 -0.00096 -0.01046 0.00413 -0.00624 1.88900 A12 1.89888 -0.00027 -0.00767 -0.00129 -0.00889 1.88999 A13 1.69901 0.00083 -0.00234 0.00129 -0.00105 1.69796 A14 1.88012 -0.00145 -0.00845 0.00409 -0.00436 1.87576 D1 1.09876 -0.00045 -0.04864 0.00309 -0.04555 1.05322 D2 -3.11687 0.00019 -0.04484 -0.00689 -0.05175 3.11456 D3 -1.01587 -0.00018 -0.04826 -0.01034 -0.05857 -1.07444 D4 -1.07472 -0.00023 -0.04911 0.00513 -0.04398 -1.11870 D5 0.99284 0.00041 -0.04532 -0.00485 -0.05019 0.94265 D6 3.09384 0.00004 -0.04873 -0.00830 -0.05700 3.03683 D7 -3.13285 -0.00034 -0.04674 0.00196 -0.04478 3.10555 D8 -1.06529 0.00030 -0.04295 -0.00802 -0.05099 -1.11628 D9 1.03571 -0.00007 -0.04637 -0.01147 -0.05781 0.97790 D10 -1.06420 0.00029 0.05676 -0.07765 -0.02089 -1.08509 D11 1.10069 -0.00017 0.05743 -0.08084 -0.02341 1.07728 D12 3.13512 0.00014 0.05920 -0.08034 -0.02114 3.11398 D13 -1.87693 0.00053 0.07881 0.20186 0.28065 -1.59628 D14 2.30536 -0.00024 0.07003 0.21010 0.28004 2.58541 D15 0.25996 0.00072 0.08667 0.21441 0.30118 0.56114 Item Value Threshold Converged? Maximum Force 0.001829 0.000002 NO RMS Force 0.000655 0.000001 NO Maximum Displacement 0.318737 0.000006 NO RMS Displacement 0.091355 0.000004 NO Predicted change in Energy=-2.537842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048651 -0.008723 0.030742 2 6 0 1.342115 0.654563 0.486810 3 16 0 2.849898 -0.270948 -0.046593 4 1 0 2.973413 -1.040164 1.047221 5 1 0 1.427260 1.648717 0.044275 6 1 0 1.372078 0.759110 1.570171 7 8 0 -0.116305 -1.321953 0.538673 8 1 0 0.610060 -1.858592 0.196461 9 1 0 -0.004439 -0.005263 -1.064824 10 1 0 -0.799704 0.567073 0.409338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523482 0.000000 3 S 2.814556 1.847836 0.000000 4 H 3.263638 2.418118 1.342899 0.000000 5 H 2.155888 1.091526 2.391081 3.259842 0.000000 6 H 2.170453 1.088806 2.420515 2.464779 1.767146 7 O 1.417667 2.456887 3.200860 3.143943 3.384066 8 H 1.940272 2.633658 2.756186 2.641790 3.604468 9 H 1.096857 2.157811 3.042141 3.794648 2.452654 10 H 1.092969 2.145005 3.772233 4.150483 2.502518 6 7 8 9 10 6 H 0.000000 7 O 2.758640 0.000000 8 H 3.052886 0.965762 0.000000 9 H 3.069570 2.077834 2.324495 0.000000 10 H 2.470030 2.013003 2.813645 1.770076 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 1.268573 0.466599 0.286347 2 6 0 -0.067319 0.907470 -0.298478 3 16 0 -1.452334 -0.236960 0.133394 4 1 0 -1.355753 -1.034829 -0.942456 5 1 0 -0.346590 1.882883 0.104022 6 1 0 -0.016930 0.987161 -1.383194 7 8 0 1.682286 -0.812193 -0.164553 8 1 0 1.021750 -1.451648 0.131227 9 1 0 1.222877 0.497415 1.381818 10 1 0 2.046177 1.163502 -0.036517 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0698313 3.4006381 2.8883490 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 167.1947508413 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= 1.10D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 0.009498 0.001926 -0.000440 Ang= 1.11 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) = -553.314736717 A.U. after 11 cycles NFock= 11 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 -0.000406489 0.000204980 -0.000045157 2 6 -0.000280582 -0.000770460 -0.000277270 3 16 0.000254942 0.000460230 -0.000016100 4 1 -0.000179863 0.000100158 0.000025777 5 1 0.000420524 -0.000114499 0.000108172 6 1 0.000066429 0.000133051 0.000108982 7 8 -0.000096618 0.000179690 0.000772566 8 1 0.000194409 -0.000225345 -0.000553384 9 1 0.000113556 -0.000026758 -0.000022604 10 1 -0.000086309 0.000058952 -0.000100981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772566 RMS 0.000293416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891255 RMS 0.000255802 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 8 9 10 11 DE= -2.48D-04 DEPred=-2.54D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 1.4833D+00 1.5706D+00 Trust test= 9.77D-01 RLast= 5.24D-01 DXMaxT set to 1.48D+00 ITU= 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00345 0.00780 0.04597 0.05019 Eigenvalues --- 0.05856 0.05956 0.10944 0.11993 0.14017 Eigenvalues --- 0.14168 0.16509 0.18331 0.20652 0.23850 Eigenvalues --- 0.24990 0.26502 0.31002 0.34091 0.34519 Eigenvalues --- 0.34685 0.35086 0.44189 0.54627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.10997786D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.30808 2.08522 -2.00000 0.60671 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02838178 RMS(Int)= 0.00131821 Iteration 2 RMS(Cart)= 0.00132097 RMS(Int)= 0.00005221 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00005220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87896 0.00014 0.00039 -0.00048 -0.00009 2.87888 R2 2.67900 0.00011 0.00053 0.00105 0.00159 2.68059 R3 2.07276 0.00002 0.00028 -0.00108 -0.00080 2.07196 R4 2.06541 0.00006 -0.00031 0.00059 0.00028 2.06569 R5 3.49190 -0.00022 -0.00124 -0.00282 -0.00406 3.48785 R6 2.06269 -0.00012 -0.00020 0.00058 0.00038 2.06307 R7 2.05754 0.00012 0.00035 0.00006 0.00041 2.05795 R8 2.53771 -0.00005 0.00062 -0.00038 0.00024 2.53796 R9 1.82503 0.00047 -0.00038 -0.00031 -0.00069 1.82434 A1 1.97668 -0.00029 0.00092 -0.00034 0.00058 1.97726 A2 1.91636 0.00008 0.00133 -0.00244 -0.00111 1.91525 A3 1.90280 0.00002 -0.00103 0.00123 0.00020 1.90300 A4 1.93388 0.00009 -0.00006 0.00035 0.00030 1.93418 A5 1.84791 0.00014 -0.00044 -0.00099 -0.00143 1.84648 A6 1.88258 -0.00003 -0.00093 0.00247 0.00155 1.88413 A7 1.96958 0.00089 -0.00816 0.01985 0.01173 1.98131 A8 1.91920 0.00022 -0.00020 -0.00185 -0.00206 1.91714 A9 1.94232 -0.00019 -0.00202 0.00399 0.00192 1.94424 A10 1.84990 -0.00063 0.00415 -0.01513 -0.01085 1.83905 A11 1.88900 -0.00028 0.00266 -0.00147 0.00130 1.89029 A12 1.88999 -0.00007 0.00394 -0.00724 -0.00320 1.88679 A13 1.69796 -0.00050 -0.00149 -0.00254 -0.00403 1.69393 A14 1.87576 -0.00029 0.00295 -0.00070 0.00224 1.87800 D1 1.05322 0.00006 0.01866 -0.01384 0.00482 1.05803 D2 3.11456 -0.00002 0.01872 -0.02147 -0.00279 3.11178 D3 -1.07444 -0.00007 0.02223 -0.02918 -0.00691 -1.08135 D4 -1.11870 0.00010 0.01703 -0.01217 0.00486 -1.11384 D5 0.94265 0.00002 0.01709 -0.01981 -0.00275 0.93990 D6 3.03683 -0.00004 0.02061 -0.02751 -0.00687 3.02996 D7 3.10555 0.00007 0.01798 -0.01447 0.00351 3.10906 D8 -1.11628 -0.00001 0.01804 -0.02210 -0.00410 -1.12038 D9 0.97790 -0.00007 0.02155 -0.02981 -0.00822 0.96968 D10 -1.08509 -0.00023 0.01025 -0.07746 -0.06721 -1.15230 D11 1.07728 -0.00027 0.01265 -0.08067 -0.06802 1.00926 D12 3.11398 -0.00018 0.01128 -0.07812 -0.06684 3.04713 D13 -1.59628 0.00009 -0.13747 0.22330 0.08578 -1.51050 D14 2.58541 -0.00028 -0.13514 0.22401 0.08873 2.67414 D15 0.56114 0.00025 -0.14367 0.24074 0.09726 0.65840 Item Value Threshold Converged? Maximum Force 0.000891 0.000002 NO RMS Force 0.000256 0.000001 NO Maximum Displacement 0.077259 0.000006 NO RMS Displacement 0.028387 0.000004 NO Predicted change in Energy=-4.850881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057020 -0.012500 0.037741 2 6 0 1.345205 0.663664 0.489669 3 16 0 2.870723 -0.237007 -0.028168 4 1 0 2.932529 -1.073446 1.020773 5 1 0 1.424279 1.652578 0.033964 6 1 0 1.371083 0.786478 1.571435 7 8 0 -0.101312 -1.322448 0.558438 8 1 0 0.592292 -1.874416 0.176028 9 1 0 0.007269 -0.019847 -1.057537 10 1 0 -0.796059 0.560766 0.409932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523435 0.000000 3 S 2.823414 1.845689 0.000000 4 H 3.218774 2.412306 1.343029 0.000000 5 H 2.154506 1.091728 2.380460 3.267998 0.000000 6 H 2.171944 1.089023 2.419746 2.490112 1.765439 7 O 1.418506 2.458003 3.217961 3.078952 3.384269 8 H 1.942259 2.665914 2.813192 2.613782 3.626578 9 H 1.096432 2.156642 3.050595 3.739865 2.448733 10 H 1.093117 2.145217 3.778050 4.116569 2.502660 6 7 8 9 10 6 H 0.000000 7 O 2.764358 0.000000 8 H 3.103874 0.965398 0.000000 9 H 3.069469 2.078445 2.302903 0.000000 10 H 2.469117 2.012765 2.812889 1.770850 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 1.267447 0.470967 0.286536 2 6 0 -0.072184 0.902067 -0.296897 3 16 0 -1.461141 -0.236947 0.127383 4 1 0 -1.286018 -1.096592 -0.889508 5 1 0 -0.359091 1.872988 0.111597 6 1 0 -0.022799 0.992263 -1.381054 7 8 0 1.692736 -0.803834 -0.167525 8 1 0 1.072553 -1.458400 0.177306 9 1 0 1.220564 0.498923 1.381608 10 1 0 2.039582 1.174435 -0.035715 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1428895 3.3752807 2.8700377 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 167.0144468759 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.001976 0.000957 -0.002585 Ang= 0.39 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) = -553.314774264 A.U. after 10 cycles NFock= 10 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 0.000048112 0.000019123 -0.000062818 2 6 0.000040693 0.000217040 -0.000211857 3 16 -0.000259209 -0.000047406 0.000002303 4 1 0.000014519 -0.000035083 0.000018662 5 1 0.000055254 0.000058019 0.000151716 6 1 -0.000073460 -0.000077012 0.000123840 7 8 0.000032935 -0.000057833 0.000329409 8 1 0.000134217 -0.000125406 -0.000173561 9 1 -0.000087887 -0.000068593 -0.000058782 10 1 0.000094825 0.000117152 -0.000118912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329409 RMS 0.000123444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455591 RMS 0.000150529 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 8 11 12 DE= -3.75D-05 DEPred=-4.85D-05 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.4946D+00 5.9153D-01 Trust test= 7.74D-01 RLast= 1.97D-01 DXMaxT set to 1.48D+00 ITU= 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00213 0.00691 0.04713 0.05023 Eigenvalues --- 0.05840 0.05961 0.11159 0.12012 0.14072 Eigenvalues --- 0.14224 0.16617 0.18867 0.21462 0.23526 Eigenvalues --- 0.24847 0.26424 0.31029 0.34095 0.34522 Eigenvalues --- 0.34696 0.35072 0.44120 0.54650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.01412088D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.83893 0.24393 0.42907 -0.51193 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00423751 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00001450 RMS(Int)= 0.00001205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87888 -0.00011 0.00015 -0.00031 -0.00016 2.87871 R2 2.68059 0.00021 0.00018 0.00028 0.00045 2.68104 R3 2.07196 0.00006 -0.00010 0.00023 0.00013 2.07208 R4 2.06569 -0.00005 -0.00010 -0.00004 -0.00014 2.06555 R5 3.48785 -0.00017 -0.00137 0.00051 -0.00086 3.48698 R6 2.06307 -0.00001 0.00012 -0.00017 -0.00005 2.06302 R7 2.05795 0.00011 -0.00003 0.00030 0.00026 2.05822 R8 2.53796 0.00004 0.00042 -0.00027 0.00016 2.53811 R9 1.82434 0.00024 -0.00078 0.00096 0.00018 1.82451 A1 1.97726 -0.00038 0.00032 -0.00184 -0.00152 1.97574 A2 1.91525 0.00025 -0.00014 0.00135 0.00121 1.91646 A3 1.90300 -0.00007 0.00080 -0.00099 -0.00019 1.90281 A4 1.93418 0.00004 -0.00028 0.00016 -0.00013 1.93405 A5 1.84648 0.00024 -0.00071 0.00172 0.00100 1.84748 A6 1.88413 -0.00008 0.00002 -0.00038 -0.00036 1.88377 A7 1.98131 -0.00046 -0.00294 0.00000 -0.00294 1.97837 A8 1.91714 0.00028 -0.00113 0.00292 0.00178 1.91892 A9 1.94424 -0.00006 -0.00063 -0.00127 -0.00191 1.94233 A10 1.83905 0.00013 0.00158 0.00055 0.00215 1.84121 A11 1.89029 0.00020 0.00173 -0.00120 0.00055 1.89084 A12 1.88679 -0.00007 0.00168 -0.00099 0.00071 1.88750 A13 1.69393 0.00005 0.00096 -0.00034 0.00062 1.69455 A14 1.87800 -0.00007 0.00152 -0.00141 0.00012 1.87812 D1 1.05803 -0.00006 0.00782 -0.00192 0.00590 1.06393 D2 3.11178 -0.00000 0.00720 0.00077 0.00795 3.11973 D3 -1.08135 0.00006 0.00815 0.00064 0.00879 -1.07256 D4 -1.11384 -0.00003 0.00806 -0.00182 0.00624 -1.10760 D5 0.93990 0.00003 0.00744 0.00086 0.00830 0.94820 D6 3.02996 0.00010 0.00839 0.00074 0.00914 3.03910 D7 3.10906 -0.00004 0.00765 -0.00156 0.00609 3.11515 D8 -1.12038 0.00002 0.00703 0.00112 0.00814 -1.11223 D9 0.96968 0.00009 0.00798 0.00099 0.00898 0.97866 D10 -1.15230 -0.00012 -0.00594 -0.00091 -0.00685 -1.15915 D11 1.00926 -0.00004 -0.00610 -0.00038 -0.00648 1.00278 D12 3.04713 0.00002 -0.00664 0.00023 -0.00640 3.04073 D13 -1.51050 0.00014 -0.00952 0.00221 -0.00731 -1.51781 D14 2.67414 -0.00002 -0.00747 -0.00175 -0.00925 2.66489 D15 0.65840 -0.00010 -0.01111 -0.00033 -0.01140 0.64700 Item Value Threshold Converged? Maximum Force 0.000456 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.010146 0.000006 NO RMS Displacement 0.004243 0.000004 NO Predicted change in Energy=-4.259375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057579 -0.012185 0.036732 2 6 0 1.345103 0.664100 0.490069 3 16 0 2.867976 -0.237668 -0.031998 4 1 0 2.936229 -1.070446 1.019558 5 1 0 1.423981 1.655147 0.039048 6 1 0 1.370314 0.781109 1.572635 7 8 0 -0.101415 -1.320542 0.561863 8 1 0 0.589364 -1.875243 0.178061 9 1 0 0.009668 -0.023540 -1.058660 10 1 0 -0.795771 0.563088 0.404965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523350 0.000000 3 S 2.820266 1.845232 0.000000 4 H 3.220635 2.412610 1.343111 0.000000 5 H 2.155703 1.091703 2.381788 3.267591 0.000000 6 H 2.170619 1.089163 2.419864 2.487215 1.765987 7 O 1.418746 2.456903 3.215986 3.082095 3.384508 8 H 1.942615 2.667724 2.813867 2.619845 3.630367 9 H 1.096498 2.157498 3.044636 3.738952 2.454228 10 H 1.093042 2.144945 3.775605 4.119949 2.500758 6 7 8 9 10 6 H 0.000000 7 O 2.757641 0.000000 8 H 3.100149 0.965490 0.000000 9 H 3.069614 2.078617 2.300941 0.000000 10 H 2.470407 2.013656 2.813457 1.770611 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 1.265539 0.470585 0.288730 2 6 0 -0.072211 0.902141 -0.298451 3 16 0 -1.459774 -0.237033 0.127966 4 1 0 -1.289774 -1.094388 -0.891833 5 1 0 -0.359359 1.875185 0.104719 6 1 0 -0.019179 0.986609 -1.383037 7 8 0 1.692110 -0.802782 -0.168889 8 1 0 1.074283 -1.459340 0.176642 9 1 0 1.215601 0.494388 1.383832 10 1 0 2.037967 1.175966 -0.028341 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1378560 3.3791779 2.8742485 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 167.0579032904 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000100 0.000096 -0.000066 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) = -553.314778055 A.U. after 8 cycles NFock= 8 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 -0.000010141 0.000057239 -0.000034487 2 6 -0.000162691 -0.000039563 -0.000136826 3 16 0.000110174 -0.000028412 0.000033099 4 1 -0.000021969 0.000013500 -0.000026482 5 1 0.000078216 0.000002767 0.000090066 6 1 -0.000002364 0.000014373 0.000016051 7 8 -0.000040714 -0.000010185 0.000192147 8 1 0.000088560 -0.000021038 -0.000109679 9 1 -0.000027681 -0.000011347 0.000009187 10 1 -0.000011391 0.000022667 -0.000033076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192147 RMS 0.000069078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181703 RMS 0.000059744 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 8 11 12 13 DE= -3.79D-06 DEPred=-4.26D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 2.4946D+00 9.3760D-02 Trust test= 8.90D-01 RLast= 3.13D-02 DXMaxT set to 1.48D+00 ITU= 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00298 0.00686 0.04431 0.05041 Eigenvalues --- 0.05836 0.05960 0.11168 0.12025 0.13419 Eigenvalues --- 0.14104 0.16685 0.18898 0.20643 0.23337 Eigenvalues --- 0.25373 0.26691 0.30998 0.34119 0.34526 Eigenvalues --- 0.34713 0.35147 0.44059 0.54159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.12051003D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.56310 -0.35464 -0.17551 -0.12650 0.08291 RFO-DIIS coefs: 0.00508 0.00556 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00857111 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00011492 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87871 -0.00002 -0.00018 -0.00002 -0.00019 2.87852 R2 2.68104 0.00005 0.00044 0.00015 0.00059 2.68163 R3 2.07208 -0.00001 -0.00008 -0.00013 -0.00021 2.07187 R4 2.06555 0.00001 0.00004 0.00001 0.00005 2.06560 R5 3.48698 0.00008 -0.00072 0.00022 -0.00050 3.48648 R6 2.06302 -0.00003 0.00003 -0.00002 0.00001 2.06303 R7 2.05822 0.00002 0.00020 -0.00000 0.00020 2.05842 R8 2.53811 -0.00003 -0.00002 0.00006 0.00004 2.53815 R9 1.82451 0.00012 0.00021 -0.00019 0.00001 1.82453 A1 1.97574 -0.00018 -0.00078 -0.00008 -0.00086 1.97488 A2 1.91646 0.00009 0.00040 0.00029 0.00070 1.91715 A3 1.90281 0.00003 -0.00028 0.00028 -0.00000 1.90281 A4 1.93405 0.00004 0.00002 -0.00003 -0.00001 1.93404 A5 1.84748 0.00007 0.00051 -0.00040 0.00012 1.84760 A6 1.88377 -0.00004 0.00016 -0.00009 0.00007 1.88384 A7 1.97837 0.00006 0.00213 -0.00007 0.00204 1.98042 A8 1.91892 0.00012 0.00084 0.00025 0.00110 1.92002 A9 1.94233 -0.00006 -0.00017 -0.00023 -0.00040 1.94193 A10 1.84121 -0.00007 -0.00176 -0.00010 -0.00186 1.83935 A11 1.89084 -0.00002 -0.00021 0.00018 -0.00006 1.89079 A12 1.88750 -0.00004 -0.00100 -0.00003 -0.00104 1.88646 A13 1.69455 -0.00003 -0.00061 -0.00019 -0.00080 1.69375 A14 1.87812 -0.00013 -0.00015 -0.00005 -0.00021 1.87791 D1 1.06393 -0.00003 -0.00001 0.00016 0.00015 1.06408 D2 3.11973 0.00001 -0.00030 0.00016 -0.00014 3.11959 D3 -1.07256 -0.00000 -0.00110 0.00014 -0.00097 -1.07353 D4 -1.10760 -0.00001 0.00023 0.00003 0.00026 -1.10735 D5 0.94820 0.00003 -0.00006 0.00003 -0.00003 0.94817 D6 3.03910 0.00002 -0.00087 0.00001 -0.00087 3.03823 D7 3.11515 -0.00003 -0.00003 -0.00020 -0.00023 3.11492 D8 -1.11223 0.00001 -0.00032 -0.00020 -0.00052 -1.11275 D9 0.97866 -0.00000 -0.00113 -0.00022 -0.00135 0.97731 D10 -1.15915 -0.00003 -0.01491 -0.00008 -0.01500 -1.17414 D11 1.00278 -0.00002 -0.01495 0.00022 -0.01473 0.98805 D12 3.04073 -0.00001 -0.01446 -0.00012 -0.01459 3.02615 D13 -1.51781 0.00007 0.02707 0.00014 0.02720 -1.49061 D14 2.66489 -0.00006 0.02594 -0.00006 0.02590 2.69079 D15 0.64700 0.00003 0.02813 -0.00007 0.02805 0.67505 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.027880 0.000006 NO RMS Displacement 0.008568 0.000004 NO Predicted change in Energy=-6.904628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059987 -0.012997 0.038165 2 6 0 1.345536 0.667475 0.490500 3 16 0 2.872765 -0.229339 -0.026418 4 1 0 2.921476 -1.082530 1.009775 5 1 0 1.423571 1.657561 0.037216 6 1 0 1.368867 0.788266 1.572797 7 8 0 -0.095339 -1.320423 0.567542 8 1 0 0.588866 -1.877347 0.175257 9 1 0 0.012277 -0.027977 -1.057080 10 1 0 -0.794976 0.561132 0.404519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523248 0.000000 3 S 2.821825 1.844968 0.000000 4 H 3.205627 2.411587 1.343132 0.000000 5 H 2.156415 1.091708 2.380042 3.270732 0.000000 6 H 2.170319 1.089267 2.419652 2.495489 1.765411 7 O 1.419059 2.456378 3.217591 3.058322 3.384778 8 H 1.942757 2.673582 2.823614 2.601773 3.634743 9 H 1.096386 2.157831 3.047163 3.721211 2.455661 10 H 1.093069 2.144875 3.776622 4.108524 2.501803 6 7 8 9 10 6 H 0.000000 7 O 2.756992 0.000000 8 H 3.109181 0.965498 0.000000 9 H 3.069664 2.078797 2.295926 0.000000 10 H 2.469551 2.014030 2.813140 1.770586 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 1.265300 0.471484 0.289136 2 6 0 -0.072834 0.901731 -0.297865 3 16 0 -1.461332 -0.236764 0.126175 4 1 0 -1.267514 -1.112470 -0.873614 5 1 0 -0.362197 1.874175 0.105182 6 1 0 -0.019162 0.987579 -1.382416 7 8 0 1.692441 -0.801560 -0.169815 8 1 0 1.082857 -1.459972 0.186679 9 1 0 1.215988 0.494398 1.384173 10 1 0 2.037015 1.177695 -0.027916 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1456943 3.3774720 2.8722027 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 167.0436325461 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000557 0.000255 -0.000449 Ang= 0.09 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) = -553.314778055 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 0.000038527 0.000063004 -0.000037139 2 6 0.000006347 0.000049462 0.000028308 3 16 -0.000031361 -0.000047737 -0.000038776 4 1 0.000025961 0.000025332 0.000024679 5 1 -0.000008735 0.000003000 0.000003626 6 1 -0.000026574 -0.000024775 0.000005876 7 8 0.000017572 -0.000057769 0.000007393 8 1 -0.000020970 -0.000006156 0.000009671 9 1 -0.000009603 -0.000008816 0.000001803 10 1 0.000008836 0.000004455 -0.000005441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063004 RMS 0.000027591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064979 RMS 0.000019755 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 8 11 12 13 14 DE= 2.12D-10 DEPred=-6.90D-07 R=-3.06D-04 Trust test=-3.06D-04 RLast= 5.36D-02 DXMaxT set to 7.42D-01 ITU= -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00231 0.00666 0.04399 0.05047 Eigenvalues --- 0.05765 0.05957 0.10903 0.11916 0.12984 Eigenvalues --- 0.14093 0.16482 0.18775 0.21018 0.23003 Eigenvalues --- 0.25054 0.26519 0.30975 0.34137 0.34527 Eigenvalues --- 0.34667 0.35177 0.43972 0.53955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.01097876D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43262 0.93834 -0.28064 -0.12641 -0.10281 RFO-DIIS coefs: 0.13890 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00481102 RMS(Int)= 0.00003882 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87852 -0.00002 0.00002 -0.00004 -0.00002 2.87850 R2 2.68163 0.00006 -0.00013 0.00006 -0.00007 2.68156 R3 2.07187 -0.00000 0.00017 -0.00010 0.00007 2.07194 R4 2.06560 -0.00001 -0.00005 0.00003 -0.00002 2.06558 R5 3.48648 0.00001 0.00011 0.00036 0.00047 3.48696 R6 2.06303 0.00000 -0.00004 -0.00002 -0.00006 2.06297 R7 2.05842 0.00000 0.00002 -0.00006 -0.00004 2.05837 R8 2.53815 0.00000 -0.00006 -0.00004 -0.00010 2.53806 R9 1.82453 -0.00002 0.00023 -0.00013 0.00010 1.82462 A1 1.97488 0.00001 -0.00015 -0.00003 -0.00018 1.97470 A2 1.91715 0.00001 0.00007 0.00005 0.00013 1.91728 A3 1.90281 -0.00002 -0.00027 0.00027 0.00000 1.90281 A4 1.93404 -0.00001 0.00006 -0.00001 0.00004 1.93409 A5 1.84760 0.00000 0.00043 -0.00026 0.00017 1.84777 A6 1.88384 -0.00000 -0.00013 -0.00003 -0.00016 1.88368 A7 1.98042 -0.00004 -0.00119 0.00013 -0.00106 1.97935 A8 1.92002 -0.00001 0.00027 -0.00002 0.00026 1.92028 A9 1.94193 -0.00001 -0.00033 -0.00010 -0.00043 1.94150 A10 1.83935 0.00002 0.00112 0.00003 0.00115 1.84050 A11 1.89079 0.00003 -0.00009 0.00001 -0.00008 1.89070 A12 1.88646 0.00001 0.00037 -0.00006 0.00030 1.88677 A13 1.69375 0.00001 0.00025 0.00005 0.00030 1.69405 A14 1.87791 0.00003 -0.00009 -0.00011 -0.00020 1.87771 D1 1.06408 0.00000 0.00083 0.00004 0.00086 1.06494 D2 3.11959 -0.00000 0.00165 0.00015 0.00180 3.12139 D3 -1.07353 0.00000 0.00208 0.00000 0.00208 -1.07146 D4 -1.10735 0.00000 0.00081 0.00004 0.00084 -1.10650 D5 0.94817 -0.00000 0.00163 0.00015 0.00178 0.94995 D6 3.03823 0.00000 0.00206 0.00000 0.00206 3.04029 D7 3.11492 0.00000 0.00109 -0.00013 0.00096 3.11588 D8 -1.11275 0.00000 0.00191 -0.00001 0.00190 -1.11085 D9 0.97731 0.00000 0.00234 -0.00016 0.00217 0.97948 D10 -1.17414 -0.00001 0.00473 0.00004 0.00478 -1.16937 D11 0.98805 0.00000 0.00476 0.00008 0.00484 0.99289 D12 3.02615 -0.00000 0.00487 -0.00010 0.00477 3.03092 D13 -1.49061 -0.00004 -0.01538 0.00003 -0.01535 -1.50596 D14 2.69079 -0.00002 -0.01578 -0.00004 -0.01581 2.67498 D15 0.67505 -0.00005 -0.01669 0.00001 -0.01669 0.65836 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.016140 0.000006 NO RMS Displacement 0.004813 0.000004 NO Predicted change in Energy=-9.679984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058736 -0.012524 0.037254 2 6 0 1.345298 0.665679 0.490073 3 16 0 2.870314 -0.233683 -0.029833 4 1 0 2.930017 -1.075306 1.015143 5 1 0 1.424118 1.656758 0.039178 6 1 0 1.369369 0.783467 1.572661 7 8 0 -0.098259 -1.320090 0.565690 8 1 0 0.587974 -1.876503 0.176108 9 1 0 0.010818 -0.026592 -1.058030 10 1 0 -0.795355 0.562614 0.404027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523235 0.000000 3 S 2.821060 1.845218 0.000000 4 H 3.214035 2.412065 1.343081 0.000000 5 H 2.156565 1.091676 2.381179 3.268701 0.000000 6 H 2.169985 1.089243 2.419797 2.490278 1.765560 7 O 1.419021 2.456187 3.216730 3.071218 3.384741 8 H 1.942625 2.671105 2.819635 2.613629 3.633430 9 H 1.096422 2.157938 3.045783 3.730894 2.456613 10 H 1.093059 2.144859 3.776169 4.115172 2.501265 6 7 8 9 10 6 H 0.000000 7 O 2.755518 0.000000 8 H 3.104252 0.965550 0.000000 9 H 3.069592 2.078823 2.297472 0.000000 10 H 2.469922 2.014114 2.813333 1.770506 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 1.265411 0.470997 0.289313 2 6 0 -0.072271 0.901772 -0.298298 3 16 0 -1.460597 -0.236799 0.127184 4 1 0 -1.279835 -1.102541 -0.883600 5 1 0 -0.360846 1.875068 0.103170 6 1 0 -0.018151 0.985587 -1.382962 7 8 0 1.692118 -0.802121 -0.169720 8 1 0 1.079398 -1.459772 0.182921 9 1 0 1.215696 0.493769 1.384371 10 1 0 2.037504 1.177032 -0.027179 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1419481 3.3781196 2.8733976 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 167.0481951013 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000248 -0.000118 0.000261 Ang= -0.04 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) = -553.314779002 A.U. after 8 cycles NFock= 8 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 0.000015153 0.000037642 -0.000005333 2 6 -0.000039255 0.000003747 0.000001302 3 16 0.000015579 -0.000009611 0.000001869 4 1 0.000003900 0.000001000 0.000000804 5 1 0.000006927 -0.000001317 0.000000447 6 1 0.000006773 -0.000000652 -0.000005010 7 8 0.000001539 -0.000026035 -0.000000012 8 1 -0.000003665 0.000005870 0.000004895 9 1 -0.000001943 -0.000006041 0.000003042 10 1 -0.000005007 -0.000004604 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039255 RMS 0.000012329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020780 RMS 0.000006391 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 8 11 12 13 14 15 DE= -9.47D-07 DEPred=-9.68D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 2.94D-02 DXMaxT set to 7.42D-01 ITU= 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00315 0.00735 0.04419 0.05030 Eigenvalues --- 0.05664 0.05958 0.10156 0.11804 0.13062 Eigenvalues --- 0.14135 0.16151 0.18441 0.21098 0.22612 Eigenvalues --- 0.24585 0.26361 0.30936 0.34155 0.34529 Eigenvalues --- 0.34627 0.35203 0.43911 0.54123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.76540003D-08. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15010 -0.09111 -0.10575 0.03689 0.00988 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042399 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87850 -0.00001 -0.00001 -0.00003 -0.00004 2.87846 R2 2.68156 0.00002 -0.00001 0.00005 0.00004 2.68160 R3 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07194 R4 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06559 R5 3.48696 0.00002 0.00012 0.00003 0.00015 3.48711 R6 2.06297 -0.00000 -0.00001 0.00000 -0.00001 2.06296 R7 2.05837 -0.00000 -0.00001 -0.00000 -0.00002 2.05835 R8 2.53806 -0.00000 -0.00002 0.00001 -0.00001 2.53804 R9 1.82462 -0.00001 0.00001 -0.00001 0.00000 1.82463 A1 1.97470 -0.00000 -0.00001 -0.00001 -0.00003 1.97467 A2 1.91728 0.00000 0.00001 0.00002 0.00004 1.91732 A3 1.90281 0.00001 0.00001 0.00005 0.00006 1.90287 A4 1.93409 -0.00000 0.00001 -0.00007 -0.00006 1.93402 A5 1.84777 -0.00000 -0.00000 0.00001 0.00001 1.84777 A6 1.88368 -0.00000 -0.00002 0.00000 -0.00002 1.88366 A7 1.97935 0.00001 -0.00002 -0.00003 -0.00005 1.97931 A8 1.92028 0.00000 0.00004 0.00005 0.00010 1.92037 A9 1.94150 0.00001 -0.00002 0.00007 0.00005 1.94155 A10 1.84050 -0.00001 0.00007 -0.00005 0.00002 1.84051 A11 1.89070 -0.00001 -0.00005 -0.00006 -0.00012 1.89059 A12 1.88677 -0.00000 -0.00002 0.00002 0.00000 1.88677 A13 1.69405 0.00001 0.00001 0.00005 0.00006 1.69411 A14 1.87771 -0.00000 -0.00007 0.00002 -0.00005 1.87766 D1 1.06494 -0.00000 -0.00018 -0.00006 -0.00024 1.06470 D2 3.12139 -0.00000 -0.00008 -0.00010 -0.00018 3.12121 D3 -1.07146 -0.00000 -0.00009 0.00000 -0.00009 -1.07154 D4 -1.10650 0.00000 -0.00020 0.00003 -0.00017 -1.10667 D5 0.94995 0.00000 -0.00009 -0.00001 -0.00011 0.94984 D6 3.04029 0.00000 -0.00010 0.00009 -0.00001 3.04028 D7 3.11588 -0.00000 -0.00019 -0.00002 -0.00020 3.11567 D8 -1.11085 -0.00000 -0.00009 -0.00006 -0.00015 -1.11100 D9 0.97948 0.00000 -0.00009 0.00004 -0.00005 0.97943 D10 -1.16937 0.00000 0.00082 0.00002 0.00084 -1.16853 D11 0.99289 0.00000 0.00083 -0.00001 0.00082 0.99371 D12 3.03092 -0.00000 0.00081 -0.00004 0.00077 3.03169 D13 -1.50596 -0.00000 -0.00120 -0.00000 -0.00121 -1.50717 D14 2.67498 -0.00001 -0.00129 -0.00002 -0.00131 2.67367 D15 0.65836 0.00000 -0.00128 0.00001 -0.00127 0.65709 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001198 0.000006 NO RMS Displacement 0.000424 0.000004 NO Predicted change in Energy=-8.714667D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058565 -0.012447 0.037192 2 6 0 1.345227 0.665530 0.489997 3 16 0 2.870105 -0.234170 -0.030015 4 1 0 2.930651 -1.074792 1.015709 5 1 0 1.424261 1.656639 0.039217 6 1 0 1.369451 0.783175 1.572588 7 8 0 -0.098453 -1.320132 0.565383 8 1 0 0.588183 -1.876296 0.176150 9 1 0 0.010511 -0.026352 -1.058088 10 1 0 -0.795472 0.562665 0.404139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523215 0.000000 3 S 2.821070 1.845298 0.000000 4 H 3.214802 2.412190 1.343075 0.000000 5 H 2.156613 1.091671 2.381263 3.268556 0.000000 6 H 2.169995 1.089234 2.419770 2.489879 1.765552 7 O 1.419042 2.456165 3.216543 3.072207 3.384771 8 H 1.942612 2.670673 2.818910 2.614273 3.633099 9 H 1.096422 2.157946 3.045882 3.731900 2.456670 10 H 1.093061 2.144888 3.776227 4.115735 2.501433 6 7 8 9 10 6 H 0.000000 7 O 2.755559 0.000000 8 H 3.103740 0.965551 0.000000 9 H 3.069610 2.078797 2.297681 0.000000 10 H 2.469978 2.014139 2.813363 1.770496 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 1.265513 0.470972 0.289247 2 6 0 -0.072155 0.901843 -0.298272 3 16 0 -1.460525 -0.236784 0.127267 4 1 0 -1.280901 -1.101648 -0.884462 5 1 0 -0.360721 1.875149 0.103162 6 1 0 -0.018171 0.985582 -1.382940 7 8 0 1.691962 -0.802299 -0.169667 8 1 0 1.078707 -1.459690 0.182533 9 1 0 1.215937 0.493831 1.384309 10 1 0 2.037712 1.176833 -0.027374 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407878 3.3783160 2.8735015 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 167.0480626490 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000019 0.000045 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) = -553.314779015 A.U. after 6 cycles NFock= 6 Conv=0.73D-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 0.000008818 0.000010334 -0.000004823 2 6 -0.000012910 0.000000229 0.000002777 3 16 0.000005033 -0.000001173 -0.000000626 4 1 -0.000000415 0.000000238 0.000001763 5 1 0.000002127 -0.000001165 -0.000001364 6 1 0.000001205 0.000000530 -0.000001528 7 8 -0.000003533 -0.000007094 0.000004262 8 1 0.000000026 0.000003409 0.000000543 9 1 0.000000905 -0.000001035 0.000000076 10 1 -0.000001254 -0.000004274 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012910 RMS 0.000004244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005234 RMS 0.000002072 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 8 11 12 13 14 15 16 DE= -1.32D-08 DEPred=-8.71D-09 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.65D-03 DXMaxT set to 7.42D-01 ITU= 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00317 0.00823 0.04444 0.05049 Eigenvalues --- 0.05636 0.05922 0.09805 0.11487 0.13012 Eigenvalues --- 0.14191 0.16367 0.18626 0.21340 0.22447 Eigenvalues --- 0.23758 0.26351 0.30875 0.34141 0.34551 Eigenvalues --- 0.34668 0.35099 0.43118 0.54013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.02887316D-10. 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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07247 -0.07574 0.00327 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002947 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 2.87846 -0.00000 -0.00000 -0.00002 -0.00002 2.87844 R2 2.68160 0.00001 0.00000 0.00001 0.00002 2.68162 R3 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 R4 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48711 0.00001 0.00001 0.00002 0.00003 3.48714 R6 2.06296 -0.00000 -0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 -0.00000 -0.00000 -0.00000 -0.00000 2.05835 R8 2.53804 0.00000 -0.00000 0.00000 0.00000 2.53804 R9 1.82463 -0.00000 -0.00000 -0.00000 -0.00000 1.82462 A1 1.97467 0.00000 -0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 -0.00000 0.00000 0.00001 0.00001 1.91732 A3 1.90287 0.00000 0.00000 0.00002 0.00003 1.90290 A4 1.93402 0.00000 -0.00000 0.00000 -0.00000 1.93402 A5 1.84777 -0.00000 0.00000 -0.00004 -0.00004 1.84774 A6 1.88366 -0.00000 -0.00000 0.00000 0.00000 1.88366 A7 1.97931 0.00000 0.00000 -0.00001 -0.00001 1.97930 A8 1.92037 0.00000 0.00001 0.00001 0.00002 1.92039 A9 1.94155 0.00000 0.00000 0.00002 0.00003 1.94157 A10 1.84051 -0.00000 -0.00000 -0.00003 -0.00003 1.84048 A11 1.89059 -0.00000 -0.00001 -0.00001 -0.00002 1.89057 A12 1.88677 -0.00000 -0.00000 0.00001 0.00000 1.88677 A13 1.69411 0.00000 0.00000 -0.00000 0.00000 1.69411 A14 1.87766 -0.00001 -0.00000 -0.00004 -0.00004 1.87762 D1 1.06470 0.00000 -0.00002 0.00004 0.00002 1.06472 D2 3.12121 -0.00000 -0.00002 0.00001 -0.00001 3.12121 D3 -1.07154 0.00000 -0.00001 0.00004 0.00003 -1.07151 D4 -1.10667 0.00000 -0.00001 0.00004 0.00002 -1.10665 D5 0.94984 -0.00000 -0.00001 0.00001 -0.00001 0.94984 D6 3.04028 0.00000 -0.00001 0.00003 0.00003 3.04030 D7 3.11567 -0.00000 -0.00002 0.00001 -0.00000 3.11567 D8 -1.11100 -0.00000 -0.00002 -0.00002 -0.00003 -1.11103 D9 0.97943 -0.00000 -0.00001 0.00001 0.00000 0.97944 D10 -1.16853 0.00000 0.00005 0.00003 0.00008 -1.16845 D11 0.99371 0.00000 0.00004 0.00004 0.00009 0.99380 D12 3.03169 -0.00000 0.00004 0.00003 0.00007 3.03176 D13 -1.50717 -0.00000 -0.00004 0.00001 -0.00003 -1.50720 D14 2.67367 -0.00000 -0.00004 0.00002 -0.00003 2.67364 D15 0.65709 0.00000 -0.00004 0.00003 -0.00001 0.65708 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.035538D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058559 -0.012437 0.037182 2 6 0 1.345210 0.665526 0.490003 3 16 0 2.870098 -0.234181 -0.030028 4 1 0 2.930659 -1.074800 1.015698 5 1 0 1.424279 1.656633 0.039227 6 1 0 1.369457 0.783158 1.572593 7 8 0 -0.098472 -1.320129 0.565378 8 1 0 0.588223 -1.876250 0.176193 9 1 0 0.010514 -0.026345 -1.058097 10 1 0 -0.795497 0.562644 0.404125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523204 0.000000 3 S 2.821070 1.845315 0.000000 4 H 3.214819 2.412206 1.343075 0.000000 5 H 2.156615 1.091670 2.381254 3.268548 0.000000 6 H 2.170002 1.089232 2.419772 2.489877 1.765552 7 O 1.419052 2.456161 3.216551 3.072232 3.384777 8 H 1.942593 2.670606 2.818842 2.614211 3.633045 9 H 1.096421 2.157942 3.045873 3.731907 2.456678 10 H 1.093059 2.144898 3.776242 4.115760 2.501473 6 7 8 9 10 6 H 0.000000 7 O 2.755561 0.000000 8 H 3.103661 0.965550 0.000000 9 H 3.069617 2.078803 2.297687 0.000000 10 H 2.470015 2.014120 2.813332 1.770495 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 1.265510 0.470973 0.289254 2 6 0 -0.072137 0.901844 -0.298284 3 16 0 -1.460528 -0.236780 0.127269 4 1 0 -1.280924 -1.101645 -0.884463 5 1 0 -0.360728 1.875145 0.103142 6 1 0 -0.018169 0.985565 -1.382952 7 8 0 1.691965 -0.802306 -0.169662 8 1 0 1.078642 -1.459661 0.182483 9 1 0 1.215923 0.493828 1.384314 10 1 0 2.037741 1.176801 -0.027357 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407656 3.3783043 2.8734967 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 167.0478717047 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000002 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) = -553.314779016 A.U. after 4 cycles NFock= 4 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 0.000001294 0.000004387 -0.000000520 2 6 -0.000003583 0.000000371 0.000000335 3 16 0.000001527 -0.000000481 0.000000755 4 1 -0.000000321 0.000000361 0.000001776 5 1 0.000000056 -0.000000262 -0.000001139 6 1 -0.000000613 0.000000504 -0.000000454 7 8 -0.000000024 -0.000002424 0.000000447 8 1 0.000000713 -0.000001334 0.000000714 9 1 0.000001284 -0.000001186 -0.000000346 10 1 -0.000000333 0.000000063 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004387 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003480 RMS 0.000000792 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 8 11 12 13 14 15 16 17 DE= -7.80D-10 DEPred=-6.04D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.76D-04 DXMaxT set to 7.42D-01 ITU= 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00310 0.00844 0.04415 0.04795 Eigenvalues --- 0.05680 0.05951 0.09515 0.11548 0.12915 Eigenvalues --- 0.14097 0.17161 0.18919 0.21005 0.22891 Eigenvalues --- 0.23145 0.26363 0.30635 0.34128 0.34609 Eigenvalues --- 0.34716 0.35069 0.42152 0.54726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.75884627D-11. 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= 1.61190468D-03 Quartic linear search produced a step of 0.05230. Iteration 1 RMS(Cart)= 0.00003241 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 2.87844 -0.00000 -0.00000 -0.00001 -0.00001 2.87843 R2 2.68162 0.00000 0.00000 0.00001 0.00001 2.68163 R3 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R5 3.48714 0.00000 0.00000 0.00001 0.00001 3.48715 R6 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06296 R7 2.05835 -0.00000 -0.00000 -0.00000 -0.00000 2.05835 R8 2.53804 0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82462 0.00000 -0.00000 0.00000 0.00000 1.82462 A1 1.97467 0.00000 -0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90290 0.00000 0.00000 0.00001 0.00001 1.90291 A4 1.93402 -0.00000 -0.00000 -0.00001 -0.00001 1.93401 A5 1.84774 0.00000 -0.00000 0.00000 0.00000 1.84774 A6 1.88366 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97930 -0.00000 -0.00000 0.00000 0.00000 1.97930 A8 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94157 0.00000 0.00000 0.00000 0.00001 1.94158 A10 1.84048 -0.00000 -0.00000 -0.00001 -0.00001 1.84047 A11 1.89057 -0.00000 -0.00000 0.00000 -0.00000 1.89057 A12 1.88677 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 0.00000 0.00000 0.00000 0.00000 1.69411 A14 1.87762 0.00000 -0.00000 0.00001 0.00001 1.87763 D1 1.06472 -0.00000 0.00000 -0.00000 -0.00000 1.06472 D2 3.12121 -0.00000 -0.00000 -0.00002 -0.00002 3.12119 D3 -1.07151 -0.00000 0.00000 -0.00001 -0.00001 -1.07152 D4 -1.10665 0.00000 0.00000 0.00001 0.00001 -1.10664 D5 0.94984 -0.00000 -0.00000 -0.00000 -0.00000 0.94983 D6 3.04030 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 0.00000 -0.00000 0.00000 0.00000 3.11567 D8 -1.11103 -0.00000 -0.00000 -0.00001 -0.00001 -1.11104 D9 0.97944 0.00000 0.00000 -0.00000 -0.00000 0.97943 D10 -1.16845 0.00000 0.00000 -0.00006 -0.00005 -1.16850 D11 0.99380 -0.00000 0.00000 -0.00007 -0.00007 0.99373 D12 3.03176 -0.00000 0.00000 -0.00007 -0.00006 3.03169 D13 -1.50720 0.00000 -0.00000 0.00010 0.00009 -1.50710 D14 2.67364 0.00000 -0.00000 0.00010 0.00010 2.67374 D15 0.65708 0.00000 -0.00000 0.00010 0.00010 0.65718 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.654135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058569 -0.012435 0.037191 2 6 0 1.345207 0.665542 0.490008 3 16 0 2.870112 -0.234153 -0.030010 4 1 0 2.930609 -1.074847 1.015661 5 1 0 1.424274 1.656641 0.039215 6 1 0 1.369454 0.783190 1.572596 7 8 0 -0.098450 -1.320131 0.565397 8 1 0 0.588218 -1.876266 0.176181 9 1 0 0.010534 -0.026359 -1.058087 10 1 0 -0.795500 0.562637 0.404121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821072 1.845319 0.000000 4 H 3.214769 2.412211 1.343076 0.000000 5 H 2.156611 1.091670 2.381247 3.268565 0.000000 6 H 2.170002 1.089232 2.419774 2.489916 1.765553 7 O 1.419058 2.456161 3.216553 3.072149 3.384779 8 H 1.942605 2.670638 2.818880 2.614153 3.633068 9 H 1.096420 2.157934 3.045867 3.731835 2.456669 10 H 1.093059 2.144899 3.776248 4.115729 2.501479 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103709 0.965550 0.000000 9 H 3.069613 2.078804 2.297671 0.000000 10 H 2.470021 2.014127 2.813340 1.770497 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 1.265507 0.470979 0.289254 2 6 0 -0.072136 0.901847 -0.298283 3 16 0 -1.460532 -0.236780 0.127263 4 1 0 -1.280847 -1.101711 -0.884400 5 1 0 -0.360737 1.875141 0.103155 6 1 0 -0.018171 0.985579 -1.382950 7 8 0 1.691964 -0.802305 -0.169665 8 1 0 1.078675 -1.459672 0.182517 9 1 0 1.215911 0.493824 1.384313 10 1 0 2.037741 1.176808 -0.027347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407139 3.3783069 2.8734910 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 167.0477376610 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000001 -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) = -553.314779016 A.U. after 5 cycles NFock= 5 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 0.000000817 -0.000000496 -0.000001231 2 6 -0.000000434 0.000000445 0.000000411 3 16 0.000000458 -0.000000086 0.000000995 4 1 -0.000000468 0.000000774 0.000001780 5 1 -0.000000157 -0.000000055 -0.000000783 6 1 -0.000000796 0.000000622 -0.000000097 7 8 -0.000000559 -0.000000031 0.000000105 8 1 0.000000433 0.000000014 0.000000709 9 1 0.000000706 -0.000000856 -0.000000667 10 1 0.000000000 -0.000000333 -0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000171 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 8 11 12 13 14 15 16 17 18 DE= 1.19D-10 DEPred=-6.65D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 2.06D-04 DXMaxT set to 3.71D-01 ITU= -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00316 0.00848 0.04400 0.04946 Eigenvalues --- 0.05784 0.05958 0.09538 0.11569 0.12865 Eigenvalues --- 0.14365 0.17001 0.19123 0.22395 0.22633 Eigenvalues --- 0.23372 0.26367 0.30748 0.34131 0.34619 Eigenvalues --- 0.34731 0.35208 0.42088 0.55122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.57142605D-12. 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= 1.52281008D-03 Quartic linear search produced a step of -0.86060. Iteration 1 RMS(Cart)= 0.00007279 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 0.00000 0.00001 -0.00001 0.00000 2.87843 R2 2.68163 -0.00000 -0.00001 0.00001 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 -0.00000 0.00000 2.07193 R4 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R5 3.48715 0.00000 -0.00001 0.00002 0.00001 3.48716 R6 2.06296 0.00000 -0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 0.00000 0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 -0.00000 -0.00000 -0.00000 -0.00000 2.53804 R9 1.82462 -0.00000 -0.00000 0.00000 0.00000 1.82463 A1 1.97467 0.00000 0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 0.00000 0.00000 -0.00000 0.00000 1.91732 A3 1.90291 -0.00000 -0.00001 0.00001 -0.00000 1.90291 A4 1.93401 -0.00000 0.00001 -0.00000 0.00000 1.93402 A5 1.84774 -0.00000 -0.00000 0.00000 0.00000 1.84774 A6 1.88367 0.00000 -0.00000 0.00000 -0.00000 1.88366 A7 1.97930 -0.00000 -0.00000 -0.00001 -0.00001 1.97929 A8 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 0.00000 -0.00001 0.00001 -0.00000 1.94158 A10 1.84047 0.00000 0.00001 0.00000 0.00001 1.84049 A11 1.89057 0.00000 0.00000 -0.00001 -0.00001 1.89056 A12 1.88678 0.00000 -0.00000 0.00001 0.00000 1.88678 A13 1.69411 -0.00000 -0.00000 0.00000 0.00000 1.69411 A14 1.87763 -0.00000 -0.00001 -0.00000 -0.00001 1.87762 D1 1.06472 0.00000 0.00000 -0.00001 -0.00001 1.06471 D2 3.12119 0.00000 0.00001 -0.00001 0.00001 3.12120 D3 -1.07152 0.00000 0.00001 0.00000 0.00001 -1.07151 D4 -1.10664 -0.00000 -0.00001 0.00000 -0.00001 -1.10665 D5 0.94983 -0.00000 0.00000 0.00000 0.00000 0.94984 D6 3.04031 -0.00000 -0.00000 0.00001 0.00001 3.04032 D7 3.11567 -0.00000 -0.00000 -0.00000 -0.00001 3.11567 D8 -1.11104 -0.00000 0.00001 -0.00000 0.00001 -1.11104 D9 0.97943 -0.00000 0.00000 0.00001 0.00001 0.97945 D10 -1.16850 -0.00000 0.00005 0.00010 0.00015 -1.16835 D11 0.99373 0.00000 0.00006 0.00009 0.00015 0.99388 D12 3.03169 0.00000 0.00006 0.00009 0.00015 3.03184 D13 -1.50710 -0.00000 -0.00008 -0.00014 -0.00022 -1.50732 D14 2.67374 0.00000 -0.00009 -0.00014 -0.00023 2.67351 D15 0.65718 -0.00000 -0.00009 -0.00015 -0.00024 0.65695 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.257293D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058544 -0.012427 0.037176 2 6 0 1.345201 0.665511 0.490000 3 16 0 2.870073 -0.234227 -0.030056 4 1 0 2.930723 -1.074749 1.015742 5 1 0 1.424286 1.656622 0.039237 6 1 0 1.369464 0.783122 1.572591 7 8 0 -0.098497 -1.320131 0.565350 8 1 0 0.588244 -1.876233 0.176214 9 1 0 0.010500 -0.026322 -1.058104 10 1 0 -0.795509 0.562654 0.404125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821065 1.845324 0.000000 4 H 3.214892 2.412217 1.343075 0.000000 5 H 2.156614 1.091670 2.381262 3.268532 0.000000 6 H 2.170002 1.089231 2.419773 2.489838 1.765554 7 O 1.419056 2.456159 3.216536 3.072334 3.384779 8 H 1.942598 2.670564 2.818772 2.614267 3.633015 9 H 1.096420 2.157935 3.045860 3.731988 2.456675 10 H 1.093059 2.144899 3.776245 4.115819 2.501480 6 7 8 9 10 6 H 0.000000 7 O 2.755561 0.000000 8 H 3.103602 0.965551 0.000000 9 H 3.069615 2.078803 2.297716 0.000000 10 H 2.470025 2.014125 2.813341 1.770496 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 1.265514 0.470971 0.289251 2 6 0 -0.072125 0.901849 -0.298287 3 16 0 -1.460520 -0.236779 0.127278 4 1 0 -1.281028 -1.101559 -0.884547 5 1 0 -0.360714 1.875152 0.103135 6 1 0 -0.018165 0.985558 -1.382956 7 8 0 1.691955 -0.802321 -0.169656 8 1 0 1.078575 -1.459658 0.182427 9 1 0 1.215922 0.493828 1.384311 10 1 0 2.037756 1.176788 -0.027358 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406517 3.3783228 2.8735090 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 167.0478617668 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Lowest energy guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 -0.000001 0.000004 Ang= -0.00 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000002 0.000005 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) = -553.314779016 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 0.000000381 -0.000000043 -0.000000702 2 6 -0.000000510 0.000000118 -0.000000043 3 16 0.000000534 0.000000266 0.000001473 4 1 -0.000000535 0.000000388 0.000001533 5 1 -0.000000161 -0.000000063 -0.000000829 6 1 -0.000000809 0.000000824 -0.000000124 7 8 0.000000065 -0.000000046 0.000000334 8 1 0.000000198 -0.000000256 0.000000422 9 1 0.000000924 -0.000000930 -0.000000636 10 1 -0.000000088 -0.000000259 -0.000001429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001533 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000126 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 8 11 12 13 14 15 16 17 18 19 DE= -4.37D-10 DEPred=-1.26D-10 R= 3.47D+00 Trust test= 3.47D+00 RLast= 4.74D-04 DXMaxT set to 3.71D-01 ITU= 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00317 0.00845 0.04435 0.04987 Eigenvalues --- 0.05795 0.06001 0.09691 0.11591 0.12889 Eigenvalues --- 0.14309 0.17289 0.19117 0.22197 0.22521 Eigenvalues --- 0.23346 0.26383 0.30519 0.34137 0.34620 Eigenvalues --- 0.34729 0.35245 0.41726 0.55043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.88406242D-12. 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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12584 0.87416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00000 -0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R3 2.07193 -0.00000 -0.00000 0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48716 0.00000 -0.00001 0.00000 -0.00001 3.48715 R6 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53804 -0.00000 0.00000 -0.00000 0.00000 2.53805 R9 1.82463 0.00000 -0.00000 0.00000 -0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 0.00000 -0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 -0.00000 -0.00000 0.00000 -0.00000 1.93402 A5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 A6 1.88366 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97929 -0.00000 0.00001 -0.00000 0.00001 1.97930 A8 1.92039 -0.00000 -0.00000 -0.00000 -0.00001 1.92039 A9 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84049 0.00000 -0.00001 -0.00000 -0.00001 1.84047 A11 1.89056 0.00000 0.00001 -0.00000 0.00001 1.89057 A12 1.88678 0.00000 -0.00000 0.00000 -0.00000 1.88678 A13 1.69411 -0.00000 -0.00000 -0.00000 -0.00000 1.69411 A14 1.87762 0.00000 0.00001 -0.00000 0.00001 1.87763 D1 1.06471 0.00000 0.00000 0.00000 0.00001 1.06472 D2 3.12120 0.00000 -0.00001 0.00000 -0.00000 3.12119 D3 -1.07151 0.00000 -0.00001 0.00000 -0.00001 -1.07152 D4 -1.10665 -0.00000 0.00001 0.00000 0.00001 -1.10664 D5 0.94984 -0.00000 -0.00000 -0.00000 -0.00000 0.94983 D6 3.04032 0.00000 -0.00001 0.00000 -0.00001 3.04031 D7 3.11567 -0.00000 0.00000 0.00000 0.00001 3.11567 D8 -1.11104 -0.00000 -0.00001 -0.00000 -0.00001 -1.11104 D9 0.97945 -0.00000 -0.00001 0.00000 -0.00001 0.97944 D10 -1.16835 -0.00000 -0.00013 0.00000 -0.00013 -1.16848 D11 0.99388 -0.00000 -0.00013 0.00001 -0.00012 0.99376 D12 3.03184 -0.00000 -0.00013 0.00001 -0.00012 3.03172 D13 -1.50732 0.00000 0.00019 0.00000 0.00020 -1.50713 D14 2.67351 0.00000 0.00020 0.00001 0.00020 2.67372 D15 0.65695 0.00000 0.00021 0.00000 0.00021 0.65716 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.324619D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058567 -0.012434 0.037188 2 6 0 1.345207 0.665538 0.490008 3 16 0 2.870108 -0.234160 -0.030017 4 1 0 2.930621 -1.074835 1.015668 5 1 0 1.424274 1.656639 0.039219 6 1 0 1.369456 0.783181 1.572597 7 8 0 -0.098458 -1.320131 0.565390 8 1 0 0.588222 -1.876261 0.176190 9 1 0 0.010532 -0.026355 -1.058090 10 1 0 -0.795499 0.562639 0.404120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214780 2.412210 1.343076 0.000000 5 H 2.156610 1.091670 2.381250 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489905 1.765554 7 O 1.419058 2.456162 3.216555 3.072172 3.384779 8 H 1.942603 2.670628 2.818869 2.614162 3.633061 9 H 1.096420 2.157935 3.045865 3.731850 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501477 6 7 8 9 10 6 H 0.000000 7 O 2.755569 0.000000 8 H 3.103694 0.965550 0.000000 9 H 3.069615 2.078804 2.297679 0.000000 10 H 2.470022 2.014125 2.813338 1.770497 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 1.265506 0.470978 0.289255 2 6 0 -0.072135 0.901847 -0.298285 3 16 0 -1.460531 -0.236781 0.127264 4 1 0 -1.280866 -1.101694 -0.884416 5 1 0 -0.360734 1.875142 0.103152 6 1 0 -0.018172 0.985575 -1.382952 7 8 0 1.691966 -0.802306 -0.169663 8 1 0 1.078664 -1.459670 0.182501 9 1 0 1.215910 0.493824 1.384314 10 1 0 2.037741 1.176807 -0.027347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407147 3.3783040 2.8734906 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 167.0477172181 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 -0.000005 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) = -553.314779016 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 0.000000222 -0.000000269 -0.000000664 2 6 -0.000000295 0.000000210 -0.000000126 3 16 0.000000337 0.000000016 0.000001223 4 1 -0.000000339 0.000000642 0.000001752 5 1 -0.000000106 -0.000000101 -0.000000632 6 1 -0.000000913 0.000000665 -0.000000206 7 8 0.000000032 -0.000000024 -0.000000045 8 1 0.000000312 -0.000000135 0.000000710 9 1 0.000000856 -0.000000847 -0.000000595 10 1 -0.000000107 -0.000000156 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000034 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 8 11 12 13 14 15 16 17 20 DE= 3.55D-10 DEPred=-1.32D-10 R=-2.68D+00 Trust test=-2.68D+00 RLast= 4.14D-04 DXMaxT set to 1.85D-01 ITU= -1 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00317 0.00854 0.04455 0.04965 Eigenvalues --- 0.05796 0.06033 0.09655 0.11613 0.12869 Eigenvalues --- 0.14330 0.17215 0.19259 0.21717 0.22594 Eigenvalues --- 0.23188 0.26391 0.30531 0.34131 0.34613 Eigenvalues --- 0.34740 0.35178 0.41658 0.55095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.86635368D-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= 1.54002949D-03 Quartic linear search produced a step of -0.90934. Iteration 1 RMS(Cart)= 0.00005832 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00000 0.00000 -0.00000 0.00000 2.87843 R2 2.68163 0.00000 -0.00000 0.00000 -0.00000 2.68163 R3 2.07193 -0.00000 0.00000 -0.00000 0.00000 2.07193 R4 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48715 0.00000 0.00001 0.00000 0.00001 3.48716 R6 2.06296 -0.00000 -0.00000 0.00000 -0.00000 2.06296 R7 2.05835 -0.00000 -0.00000 0.00000 -0.00000 2.05835 R8 2.53805 -0.00000 -0.00000 -0.00000 -0.00000 2.53804 R9 1.82463 -0.00000 0.00000 0.00000 0.00000 1.82463 A1 1.97467 0.00000 -0.00000 0.00000 -0.00000 1.97467 A2 1.91732 0.00000 -0.00000 0.00000 -0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 0.00000 1.90291 A4 1.93402 -0.00000 0.00000 -0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 A6 1.88367 0.00000 -0.00000 0.00000 -0.00000 1.88367 A7 1.97930 0.00000 -0.00001 -0.00000 -0.00001 1.97929 A8 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A9 1.94158 -0.00000 -0.00000 0.00000 -0.00000 1.94158 A10 1.84047 0.00000 0.00001 0.00000 0.00001 1.84049 A11 1.89057 -0.00000 -0.00000 -0.00000 -0.00001 1.89056 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 0.00000 1.69411 A14 1.87763 0.00000 -0.00001 -0.00000 -0.00001 1.87762 D1 1.06472 -0.00000 -0.00001 -0.00000 -0.00001 1.06471 D2 3.12119 0.00000 0.00000 -0.00000 0.00000 3.12119 D3 -1.07152 0.00000 0.00001 0.00000 0.00001 -1.07151 D4 -1.10664 -0.00000 -0.00001 -0.00000 -0.00001 -1.10664 D5 0.94983 0.00000 0.00000 -0.00000 0.00000 0.94983 D6 3.04031 -0.00000 0.00001 0.00000 0.00001 3.04032 D7 3.11567 -0.00000 -0.00001 -0.00000 -0.00001 3.11567 D8 -1.11104 0.00000 0.00001 -0.00000 0.00000 -1.11104 D9 0.97944 0.00000 0.00001 -0.00000 0.00001 0.97944 D10 -1.16848 -0.00000 0.00011 0.00000 0.00012 -1.16836 D11 0.99376 -0.00000 0.00011 0.00000 0.00012 0.99388 D12 3.03172 0.00000 0.00011 0.00000 0.00011 3.03183 D13 -1.50713 0.00000 -0.00018 0.00000 -0.00018 -1.50730 D14 2.67372 0.00000 -0.00019 0.00000 -0.00018 2.67353 D15 0.65716 -0.00000 -0.00019 0.00000 -0.00019 0.65697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.100263D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058547 -0.012428 0.037176 2 6 0 1.345201 0.665514 0.490000 3 16 0 2.870076 -0.234221 -0.030053 4 1 0 2.930712 -1.074757 1.015735 5 1 0 1.424285 1.656624 0.039235 6 1 0 1.369463 0.783127 1.572591 7 8 0 -0.098494 -1.320132 0.565353 8 1 0 0.588242 -1.876236 0.176212 9 1 0 0.010503 -0.026325 -1.058103 10 1 0 -0.795507 0.562653 0.404125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821065 1.845324 0.000000 4 H 3.214880 2.412216 1.343075 0.000000 5 H 2.156613 1.091670 2.381262 3.268535 0.000000 6 H 2.170002 1.089231 2.419773 2.489844 1.765555 7 O 1.419056 2.456160 3.216538 3.072319 3.384779 8 H 1.942599 2.670570 2.818781 2.614256 3.633020 9 H 1.096420 2.157935 3.045861 3.731975 2.456674 10 H 1.093059 2.144898 3.776244 4.115810 2.501479 6 7 8 9 10 6 H 0.000000 7 O 2.755562 0.000000 8 H 3.103610 0.965551 0.000000 9 H 3.069615 2.078803 2.297713 0.000000 10 H 2.470024 2.014125 2.813341 1.770496 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 1.265513 0.470972 0.289252 2 6 0 -0.072126 0.901849 -0.298287 3 16 0 -1.460521 -0.236779 0.127277 4 1 0 -1.281012 -1.101571 -0.884535 5 1 0 -0.360716 1.875152 0.103137 6 1 0 -0.018166 0.985560 -1.382955 7 8 0 1.691956 -0.802319 -0.169656 8 1 0 1.078583 -1.459659 0.182433 9 1 0 1.215921 0.493828 1.384312 10 1 0 2.037754 1.176790 -0.027358 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406537 3.3783212 2.8735071 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 167.0478409714 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Lowest energy guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 -0.000002 0.000005 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) = -553.314779016 A.U. after 1 cycles NFock= 1 Conv=0.98D-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 -0.000000254 -0.000000600 2 6 -0.000000219 0.000000101 -0.000000041 3 16 0.000000444 0.000000337 0.000001424 4 1 -0.000000503 0.000000395 0.000001594 5 1 -0.000000133 -0.000000168 -0.000000738 6 1 -0.000000849 0.000000838 -0.000000224 7 8 0.000000237 0.000000044 0.000000261 8 1 0.000000142 -0.000000216 0.000000461 9 1 0.000000938 -0.000000870 -0.000000639 10 1 -0.000000177 -0.000000208 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000095 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 8 11 12 13 14 15 16 17 18 21 DE= -3.32D-10 DEPred=-1.10D-10 R= 3.02D+00 Trust test= 3.02D+00 RLast= 3.77D-04 DXMaxT set to 1.85D-01 ITU= 0 -1 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00153 0.00317 0.00845 0.04465 0.05007 Eigenvalues --- 0.05783 0.06037 0.09676 0.11610 0.12919 Eigenvalues --- 0.14226 0.17377 0.19157 0.21534 0.22626 Eigenvalues --- 0.23298 0.26390 0.30377 0.34146 0.34614 Eigenvalues --- 0.34739 0.35215 0.41375 0.55013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.67113235D-12. 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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00014 0.99986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005835 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00000 -0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R3 2.07193 0.00000 -0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48716 -0.00000 -0.00001 0.00000 -0.00001 3.48715 R6 2.06296 -0.00000 0.00000 -0.00000 0.00000 2.06296 R7 2.05835 -0.00000 0.00000 -0.00000 0.00000 2.05835 R8 2.53804 0.00000 0.00000 -0.00000 0.00000 2.53805 R9 1.82463 0.00000 -0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 -0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 -0.00000 -0.00000 0.00000 -0.00000 1.93402 A5 1.84774 0.00000 -0.00000 0.00000 -0.00000 1.84774 A6 1.88367 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97929 0.00000 0.00001 0.00000 0.00001 1.97930 A8 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 -0.00000 0.00000 1.94158 A10 1.84049 -0.00000 -0.00001 0.00000 -0.00001 1.84047 A11 1.89056 0.00000 0.00001 -0.00000 0.00001 1.89057 A12 1.88678 0.00000 -0.00000 0.00000 -0.00000 1.88678 A13 1.69411 -0.00000 -0.00000 -0.00000 -0.00000 1.69411 A14 1.87762 0.00000 0.00001 0.00000 0.00001 1.87763 D1 1.06471 0.00000 0.00001 0.00000 0.00001 1.06472 D2 3.12119 0.00000 -0.00000 0.00000 -0.00000 3.12119 D3 -1.07151 -0.00000 -0.00001 0.00000 -0.00001 -1.07151 D4 -1.10664 0.00000 0.00001 0.00000 0.00001 -1.10664 D5 0.94983 0.00000 -0.00000 0.00000 -0.00000 0.94983 D6 3.04032 -0.00000 -0.00001 0.00000 -0.00001 3.04031 D7 3.11567 0.00000 0.00001 0.00000 0.00001 3.11567 D8 -1.11104 -0.00000 -0.00000 0.00000 -0.00000 -1.11104 D9 0.97944 -0.00000 -0.00001 0.00000 -0.00001 0.97944 D10 -1.16836 -0.00000 -0.00012 -0.00000 -0.00012 -1.16848 D11 0.99388 -0.00000 -0.00012 -0.00000 -0.00012 0.99376 D12 3.03183 -0.00000 -0.00011 0.00000 -0.00011 3.03172 D13 -1.50730 0.00000 0.00018 0.00000 0.00018 -1.50713 D14 2.67353 0.00000 0.00018 0.00000 0.00018 2.67372 D15 0.65697 0.00000 0.00019 -0.00000 0.00019 0.65715 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.085041D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058567 -0.012434 0.037188 2 6 0 1.345207 0.665538 0.490008 3 16 0 2.870108 -0.234160 -0.030017 4 1 0 2.930620 -1.074835 1.015668 5 1 0 1.424274 1.656639 0.039219 6 1 0 1.369456 0.783180 1.572597 7 8 0 -0.098458 -1.320131 0.565390 8 1 0 0.588222 -1.876262 0.176190 9 1 0 0.010532 -0.026355 -1.058090 10 1 0 -0.795499 0.562639 0.404120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214780 2.412209 1.343076 0.000000 5 H 2.156610 1.091670 2.381250 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489904 1.765555 7 O 1.419058 2.456162 3.216555 3.072171 3.384779 8 H 1.942603 2.670628 2.818869 2.614162 3.633061 9 H 1.096420 2.157935 3.045865 3.731850 2.456669 10 H 1.093059 2.144898 3.776247 4.115735 2.501476 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965550 0.000000 9 H 3.069615 2.078804 2.297679 0.000000 10 H 2.470021 2.014125 2.813338 1.770497 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 1.265506 0.470978 0.289255 2 6 0 -0.072135 0.901847 -0.298285 3 16 0 -1.460531 -0.236781 0.127264 4 1 0 -1.280866 -1.101694 -0.884416 5 1 0 -0.360734 1.875142 0.103152 6 1 0 -0.018171 0.985575 -1.382952 7 8 0 1.691967 -0.802306 -0.169663 8 1 0 1.078664 -1.459670 0.182501 9 1 0 1.215910 0.493824 1.384314 10 1 0 2.037740 1.176807 -0.027347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407150 3.3783037 2.8734904 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 167.0477139103 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 -0.000005 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) = -553.314779016 A.U. after 5 cycles NFock= 5 Conv=0.41D-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 0.000000183 -0.000000286 -0.000000622 2 6 -0.000000229 0.000000166 -0.000000148 3 16 0.000000273 0.000000053 0.000001261 4 1 -0.000000311 0.000000630 0.000001740 5 1 -0.000000067 -0.000000085 -0.000000626 6 1 -0.000000896 0.000000693 -0.000000197 7 8 0.000000018 -0.000000012 -0.000000042 8 1 0.000000317 -0.000000124 0.000000700 9 1 0.000000850 -0.000000849 -0.000000629 10 1 -0.000000138 -0.000000185 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001740 RMS 0.000000635 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 0.000000009 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 8 11 12 13 14 15 16 17 18 22 DE= 3.34D-10 DEPred=-1.09D-10 R=-3.07D+00 Trust test=-3.07D+00 RLast= 3.77D-04 DXMaxT set to 9.27D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00155 0.00316 0.00834 0.04486 0.04977 Eigenvalues --- 0.05698 0.05962 0.09505 0.11638 0.12901 Eigenvalues --- 0.13769 0.17044 0.19037 0.20945 0.22629 Eigenvalues --- 0.23510 0.26358 0.30666 0.34133 0.34614 Eigenvalues --- 0.34762 0.35177 0.41583 0.55074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.47221860D-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= 1.54817060D-03 Quartic linear search produced a step of -0.91810. Iteration 1 RMS(Cart)= 0.00005362 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 2.87843 0.00000 0.00000 -0.00000 0.00000 2.87843 R2 2.68163 -0.00000 -0.00000 0.00000 -0.00000 2.68163 R3 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 R4 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R5 3.48715 0.00000 0.00001 -0.00000 0.00001 3.48716 R6 2.06296 0.00000 -0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 0.00000 -0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 -0.00000 -0.00000 0.00000 -0.00000 2.53804 R9 1.82463 -0.00000 0.00000 0.00000 0.00000 1.82463 A1 1.97467 0.00000 -0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 0.00000 -0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 0.00000 1.90291 A4 1.93402 -0.00000 0.00000 -0.00000 0.00000 1.93402 A5 1.84774 -0.00000 0.00000 -0.00000 0.00000 1.84774 A6 1.88367 0.00000 -0.00000 0.00000 -0.00000 1.88367 A7 1.97930 0.00000 -0.00001 0.00000 -0.00001 1.97929 A8 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A9 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A10 1.84047 0.00000 0.00001 0.00000 0.00001 1.84048 A11 1.89057 -0.00000 -0.00000 0.00000 -0.00000 1.89056 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 0.00000 1.69411 A14 1.87763 0.00000 -0.00001 0.00000 -0.00001 1.87762 D1 1.06472 0.00000 -0.00001 0.00000 -0.00001 1.06472 D2 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07151 0.00000 0.00001 0.00000 0.00001 -1.07151 D4 -1.10664 -0.00000 -0.00001 0.00000 -0.00001 -1.10664 D5 0.94983 0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00001 0.00000 0.00001 3.04032 D7 3.11567 -0.00000 -0.00001 0.00000 -0.00001 3.11567 D8 -1.11104 0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97944 0.00000 0.00001 0.00000 0.00001 0.97944 D10 -1.16848 -0.00000 0.00011 -0.00000 0.00011 -1.16837 D11 0.99376 0.00000 0.00011 -0.00000 0.00011 0.99387 D12 3.03172 0.00000 0.00011 -0.00000 0.00011 3.03182 D13 -1.50713 0.00000 -0.00016 -0.00000 -0.00016 -1.50729 D14 2.67372 0.00000 -0.00017 -0.00000 -0.00017 2.67355 D15 0.65715 -0.00000 -0.00017 -0.00000 -0.00017 0.65698 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-9.370707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058548 -0.012428 0.037177 2 6 0 1.345202 0.665516 0.490001 3 16 0 2.870079 -0.234216 -0.030050 4 1 0 2.930705 -1.074763 1.015730 5 1 0 1.424284 1.656625 0.039234 6 1 0 1.369463 0.783131 1.572592 7 8 0 -0.098491 -1.320131 0.565356 8 1 0 0.588240 -1.876238 0.176210 9 1 0 0.010505 -0.026328 -1.058102 10 1 0 -0.795507 0.562652 0.404125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821066 1.845324 0.000000 4 H 3.214872 2.412215 1.343075 0.000000 5 H 2.156613 1.091670 2.381261 3.268537 0.000000 6 H 2.170002 1.089231 2.419773 2.489848 1.765555 7 O 1.419057 2.456160 3.216540 3.072307 3.384779 8 H 1.942599 2.670575 2.818788 2.614248 3.633023 9 H 1.096420 2.157935 3.045861 3.731965 2.456674 10 H 1.093059 2.144898 3.776244 4.115804 2.501478 6 7 8 9 10 6 H 0.000000 7 O 2.755563 0.000000 8 H 3.103616 0.965551 0.000000 9 H 3.069615 2.078803 2.297711 0.000000 10 H 2.470024 2.014125 2.813341 1.770496 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 1.265512 0.470972 0.289252 2 6 0 -0.072127 0.901849 -0.298287 3 16 0 -1.460522 -0.236779 0.127276 4 1 0 -1.281000 -1.101581 -0.884525 5 1 0 -0.360717 1.875151 0.103138 6 1 0 -0.018166 0.985561 -1.382955 7 8 0 1.691957 -0.802318 -0.169657 8 1 0 1.078590 -1.459660 0.182438 9 1 0 1.215920 0.493828 1.384312 10 1 0 2.037753 1.176791 -0.027357 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406590 3.3783195 2.8735056 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 167.0478287099 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Lowest energy guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000002 -0.000002 0.000004 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) = -553.314779016 A.U. after 3 cycles NFock= 3 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 0.000000143 -0.000000284 -0.000000591 2 6 -0.000000274 0.000000047 -0.000000077 3 16 0.000000438 0.000000297 0.000001442 4 1 -0.000000481 0.000000429 0.000001582 5 1 -0.000000111 -0.000000118 -0.000000743 6 1 -0.000000844 0.000000836 -0.000000207 7 8 0.000000229 0.000000033 0.000000204 8 1 0.000000140 -0.000000171 0.000000502 9 1 0.000000940 -0.000000853 -0.000000615 10 1 -0.000000180 -0.000000215 -0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001582 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000085 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 8 11 12 13 14 15 16 17 18 23 DE= -3.15D-10 DEPred=-9.37D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 3.46D-04 DXMaxT set to 9.27D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00151 0.00315 0.00836 0.04487 0.05031 Eigenvalues --- 0.05698 0.05964 0.09545 0.11634 0.12931 Eigenvalues --- 0.13745 0.17284 0.18853 0.20994 0.22589 Eigenvalues --- 0.23426 0.26357 0.30475 0.34129 0.34616 Eigenvalues --- 0.34744 0.35233 0.41451 0.55074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.45202942D-12. 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= 1.50726114D-03 Quartic linear search produced a step of -0.07433. Iteration 1 RMS(Cart)= 0.00000403 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 2.87843 -0.00000 -0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R3 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48716 -0.00000 -0.00000 0.00000 -0.00000 3.48716 R6 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53804 -0.00000 0.00000 -0.00000 0.00000 2.53804 R9 1.82463 -0.00000 -0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 -0.00000 -0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 -0.00000 -0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 -0.00000 -0.00000 -0.00000 -0.00000 1.93402 A5 1.84774 -0.00000 -0.00000 -0.00000 -0.00000 1.84774 A6 1.88367 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97929 0.00000 0.00000 0.00000 0.00000 1.97929 A8 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84048 -0.00000 -0.00000 -0.00000 -0.00000 1.84048 A11 1.89056 -0.00000 0.00000 -0.00000 0.00000 1.89056 A12 1.88678 0.00000 -0.00000 0.00000 -0.00000 1.88678 A13 1.69411 -0.00000 -0.00000 -0.00000 -0.00000 1.69411 A14 1.87762 0.00000 0.00000 -0.00000 0.00000 1.87762 D1 1.06472 0.00000 0.00000 -0.00000 0.00000 1.06472 D2 3.12119 -0.00000 -0.00000 -0.00000 -0.00000 3.12119 D3 -1.07151 -0.00000 -0.00000 -0.00000 -0.00000 -1.07151 D4 -1.10664 0.00000 0.00000 -0.00000 0.00000 -1.10664 D5 0.94983 -0.00000 -0.00000 -0.00000 -0.00000 0.94983 D6 3.04032 -0.00000 -0.00000 -0.00000 -0.00000 3.04032 D7 3.11567 0.00000 0.00000 -0.00000 0.00000 3.11567 D8 -1.11104 -0.00000 -0.00000 -0.00000 -0.00000 -1.11104 D9 0.97944 -0.00000 -0.00000 -0.00000 -0.00000 0.97944 D10 -1.16837 -0.00000 -0.00001 0.00000 -0.00001 -1.16838 D11 0.99387 -0.00000 -0.00001 0.00000 -0.00001 0.99386 D12 3.03182 -0.00000 -0.00001 0.00000 -0.00001 3.03182 D13 -1.50729 0.00000 0.00001 0.00000 0.00001 -1.50728 D14 2.67355 0.00000 0.00001 0.00000 0.00001 2.67356 D15 0.65698 0.00000 0.00001 0.00000 0.00001 0.65699 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 0.000004 0.000004 NO Predicted change in Energy=-1.291111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058550 -0.012429 0.037178 2 6 0 1.345202 0.665518 0.490001 3 16 0 2.870081 -0.234212 -0.030047 4 1 0 2.930698 -1.074769 1.015725 5 1 0 1.424283 1.656626 0.039232 6 1 0 1.369462 0.783135 1.572592 7 8 0 -0.098488 -1.320132 0.565358 8 1 0 0.588239 -1.876240 0.176209 9 1 0 0.010507 -0.026330 -1.058101 10 1 0 -0.795506 0.562651 0.404125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821066 1.845323 0.000000 4 H 3.214865 2.412215 1.343075 0.000000 5 H 2.156612 1.091670 2.381260 3.268539 0.000000 6 H 2.170002 1.089231 2.419773 2.489852 1.765555 7 O 1.419057 2.456160 3.216541 3.072296 3.384779 8 H 1.942599 2.670579 2.818794 2.614241 3.633026 9 H 1.096420 2.157935 3.045862 3.731956 2.456673 10 H 1.093059 2.144898 3.776245 4.115798 2.501478 6 7 8 9 10 6 H 0.000000 7 O 2.755563 0.000000 8 H 3.103622 0.965551 0.000000 9 H 3.069615 2.078803 2.297708 0.000000 10 H 2.470023 2.014125 2.813340 1.770496 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 1.265512 0.470973 0.289252 2 6 0 -0.072127 0.901849 -0.298287 3 16 0 -1.460523 -0.236780 0.127275 4 1 0 -1.280990 -1.101590 -0.884517 5 1 0 -0.360718 1.875150 0.103139 6 1 0 -0.018166 0.985562 -1.382955 7 8 0 1.691958 -0.802317 -0.169657 8 1 0 1.078595 -1.459661 0.182443 9 1 0 1.215920 0.493827 1.384312 10 1 0 2.037752 1.176793 -0.027357 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1406633 3.3783183 2.8735044 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 167.0478197454 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.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) = -553.314779016 A.U. after 3 cycles NFock= 3 Conv=0.51D-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 0.000000107 -0.000000300 -0.000000580 2 6 -0.000000228 0.000000068 -0.000000078 3 16 0.000000419 0.000000280 0.000001418 4 1 -0.000000466 0.000000438 0.000001600 5 1 -0.000000109 -0.000000115 -0.000000728 6 1 -0.000000853 0.000000831 -0.000000199 7 8 0.000000202 0.000000062 0.000000202 8 1 0.000000175 -0.000000196 0.000000499 9 1 0.000000932 -0.000000856 -0.000000638 10 1 -0.000000180 -0.000000212 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001600 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000079 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 8 11 12 13 14 15 16 17 18 24 DE= 1.78D-11 DEPred=-1.29D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00151 0.00314 0.00834 0.04470 0.05047 Eigenvalues --- 0.05702 0.05968 0.09579 0.11624 0.12952 Eigenvalues --- 0.13659 0.17309 0.18818 0.21021 0.22555 Eigenvalues --- 0.23226 0.26347 0.30431 0.34129 0.34615 Eigenvalues --- 0.34734 0.35237 0.41325 0.55228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.68381711D-12. 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= 1.51051897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004950 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 2.87843 0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 0.00000 0.00000 0.00000 0.00000 2.68163 R3 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R5 3.48716 -0.00000 0.00000 -0.00001 -0.00001 3.48715 R6 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53804 -0.00000 0.00000 0.00000 0.00000 2.53805 R9 1.82463 0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 -0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 -0.00000 0.00000 -0.00000 -0.00000 1.93402 A5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 A6 1.88367 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97929 0.00000 0.00000 0.00001 0.00001 1.97930 A8 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84048 -0.00000 0.00000 -0.00001 -0.00001 1.84047 A11 1.89056 0.00000 0.00000 0.00000 0.00000 1.89057 A12 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87762 0.00000 0.00000 0.00001 0.00001 1.87763 D1 1.06472 0.00000 0.00000 0.00001 0.00001 1.06472 D2 3.12119 0.00000 0.00000 -0.00000 -0.00000 3.12119 D3 -1.07151 -0.00000 0.00000 -0.00001 -0.00001 -1.07151 D4 -1.10664 0.00000 0.00000 0.00001 0.00001 -1.10664 D5 0.94983 0.00000 0.00000 -0.00000 -0.00000 0.94983 D6 3.04032 -0.00000 0.00000 -0.00001 -0.00001 3.04031 D7 3.11567 0.00000 0.00000 0.00001 0.00001 3.11567 D8 -1.11104 -0.00000 0.00000 -0.00000 -0.00000 -1.11104 D9 0.97944 -0.00000 0.00000 -0.00001 -0.00001 0.97944 D10 -1.16838 -0.00000 0.00000 -0.00010 -0.00010 -1.16848 D11 0.99386 -0.00000 0.00000 -0.00010 -0.00010 0.99376 D12 3.03182 -0.00000 0.00000 -0.00010 -0.00010 3.03172 D13 -1.50728 0.00000 0.00000 0.00015 0.00015 -1.50713 D14 2.67356 0.00000 0.00000 0.00016 0.00016 2.67372 D15 0.65699 0.00000 0.00000 0.00016 0.00016 0.65715 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.745716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058567 -0.012434 0.037188 2 6 0 1.345207 0.665538 0.490008 3 16 0 2.870108 -0.234160 -0.030017 4 1 0 2.930621 -1.074835 1.015668 5 1 0 1.424274 1.656639 0.039219 6 1 0 1.369456 0.783180 1.572597 7 8 0 -0.098458 -1.320131 0.565390 8 1 0 0.588221 -1.876262 0.176190 9 1 0 0.010532 -0.026355 -1.058090 10 1 0 -0.795499 0.562639 0.404120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214780 2.412209 1.343076 0.000000 5 H 2.156610 1.091670 2.381250 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489905 1.765555 7 O 1.419058 2.456163 3.216555 3.072172 3.384779 8 H 1.942603 2.670629 2.818870 2.614162 3.633061 9 H 1.096420 2.157935 3.045865 3.731850 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501476 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965550 0.000000 9 H 3.069615 2.078804 2.297679 0.000000 10 H 2.470022 2.014125 2.813338 1.770497 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 1.265506 0.470978 0.289255 2 6 0 -0.072135 0.901847 -0.298285 3 16 0 -1.460531 -0.236781 0.127264 4 1 0 -1.280866 -1.101694 -0.884416 5 1 0 -0.360734 1.875142 0.103152 6 1 0 -0.018171 0.985575 -1.382952 7 8 0 1.691967 -0.802305 -0.169663 8 1 0 1.078665 -1.459670 0.182501 9 1 0 1.215910 0.493824 1.384314 10 1 0 2.037740 1.176807 -0.027347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407158 3.3783032 2.8734902 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 167.0477104054 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000002 0.000002 -0.000004 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) = -553.314779016 A.U. after 4 cycles NFock= 4 Conv=0.93D-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 0.000000187 -0.000000272 -0.000000631 2 6 -0.000000211 0.000000185 -0.000000158 3 16 0.000000294 0.000000027 0.000001252 4 1 -0.000000312 0.000000638 0.000001744 5 1 -0.000000083 -0.000000093 -0.000000622 6 1 -0.000000907 0.000000687 -0.000000197 7 8 0.000000040 -0.000000037 -0.000000043 8 1 0.000000309 -0.000000117 0.000000711 9 1 0.000000848 -0.000000849 -0.000000631 10 1 -0.000000165 -0.000000170 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001744 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000016 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 8 11 12 13 14 15 16 17 18 25 DE= 2.94D-10 DEPred=-7.75D-11 R=-3.80D+00 Trust test=-3.80D+00 RLast= 3.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 1 1 1 -1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00143 0.00314 0.00845 0.04448 0.04963 Eigenvalues --- 0.05780 0.05943 0.09479 0.11617 0.12913 Eigenvalues --- 0.13467 0.17086 0.18812 0.20967 0.22576 Eigenvalues --- 0.23489 0.26337 0.30784 0.34136 0.34607 Eigenvalues --- 0.34779 0.35195 0.41336 0.55388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.54953294D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97932 0.02068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000106 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 2.87843 0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 0.00000 -0.00000 0.00000 -0.00000 2.68163 R3 2.07193 -0.00000 0.00000 -0.00000 0.00000 2.07193 R4 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R5 3.48715 0.00000 0.00000 0.00000 0.00000 3.48715 R6 2.06296 -0.00000 -0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 0.00000 -0.00000 0.00000 0.00000 2.05835 R8 2.53805 -0.00000 -0.00000 -0.00000 -0.00000 2.53805 R9 1.82463 -0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 -0.00000 -0.00000 -0.00000 -0.00000 1.97467 A2 1.91732 0.00000 -0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 -0.00000 0.00000 -0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 -0.00000 0.00000 1.84774 A6 1.88367 -0.00000 -0.00000 0.00000 -0.00000 1.88367 A7 1.97930 0.00000 -0.00000 0.00000 -0.00000 1.97930 A8 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A9 1.94158 -0.00000 -0.00000 -0.00000 -0.00000 1.94158 A10 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 A11 1.89057 -0.00000 -0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 0.00000 -0.00000 0.00000 -0.00000 1.87763 D1 1.06472 -0.00000 -0.00000 -0.00000 -0.00000 1.06472 D2 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07151 0.00000 0.00000 0.00000 0.00000 -1.07151 D4 -1.10664 -0.00000 -0.00000 -0.00000 -0.00000 -1.10664 D5 0.94983 0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00000 -0.00000 0.00000 3.04031 D7 3.11567 -0.00000 -0.00000 -0.00000 -0.00000 3.11567 D8 -1.11104 0.00000 0.00000 -0.00000 0.00000 -1.11104 D9 0.97944 -0.00000 0.00000 -0.00000 0.00000 0.97944 D10 -1.16848 -0.00000 0.00000 -0.00000 0.00000 -1.16848 D11 0.99376 0.00000 0.00000 -0.00000 0.00000 0.99376 D12 3.03172 0.00000 0.00000 -0.00000 0.00000 3.03172 D13 -1.50713 -0.00000 -0.00000 0.00000 -0.00000 -1.50713 D14 2.67372 0.00000 -0.00000 0.00000 -0.00000 2.67371 D15 0.65715 -0.00000 -0.00000 -0.00000 -0.00000 0.65715 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=-6.730484D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4191 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8453 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0285 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8109 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.8676 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4056 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A9 A(1,2,6) 111.2444 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.4514 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.3216 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.1044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0654 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.5802 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.0042 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.8312 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.3933 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.4056 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 54.4214 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 174.1969 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 178.515 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -63.658 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 56.1176 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -66.949 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 56.9383 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 173.7047 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -86.352 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 153.1927 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 37.6522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058567 -0.012434 0.037188 2 6 0 1.345207 0.665538 0.490008 3 16 0 2.870108 -0.234160 -0.030017 4 1 0 2.930621 -1.074835 1.015668 5 1 0 1.424274 1.656639 0.039219 6 1 0 1.369456 0.783180 1.572597 7 8 0 -0.098458 -1.320131 0.565390 8 1 0 0.588221 -1.876262 0.176190 9 1 0 0.010532 -0.026355 -1.058090 10 1 0 -0.795499 0.562639 0.404120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214780 2.412209 1.343076 0.000000 5 H 2.156610 1.091670 2.381250 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489905 1.765555 7 O 1.419058 2.456163 3.216555 3.072172 3.384779 8 H 1.942603 2.670629 2.818870 2.614162 3.633061 9 H 1.096420 2.157935 3.045865 3.731850 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501476 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965550 0.000000 9 H 3.069615 2.078804 2.297679 0.000000 10 H 2.470022 2.014125 2.813338 1.770497 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 1.265506 0.470978 0.289255 2 6 0 -0.072135 0.901847 -0.298285 3 16 0 -1.460531 -0.236781 0.127264 4 1 0 -1.280866 -1.101694 -0.884416 5 1 0 -0.360734 1.875142 0.103152 6 1 0 -0.018171 0.985575 -1.382952 7 8 0 1.691967 -0.802305 -0.169663 8 1 0 1.078665 -1.459670 0.182501 9 1 0 1.215910 0.493824 1.384314 10 1 0 2.037740 1.176807 -0.027347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407158 3.3783032 2.8734902 ********************************************************************** 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 -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08742 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20693 0.22171 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31030 0.31945 0.33479 0.35843 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43522 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58187 0.60571 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94317 0.97415 1.01824 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22407 1.24533 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37279 1.43805 1.47477 1.51619 Alpha virt. eigenvalues -- 1.52243 1.60402 1.66680 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92414 Alpha virt. eigenvalues -- 1.98521 2.02462 2.06006 2.11434 2.13403 Alpha virt. eigenvalues -- 2.17061 2.19976 2.22837 2.24801 2.26367 Alpha virt. eigenvalues -- 2.30522 2.31841 2.33575 2.39380 2.42962 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72331 Alpha virt. eigenvalues -- 2.75028 2.77449 2.79701 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24951 3.29791 3.34505 3.38982 Alpha virt. eigenvalues -- 3.41872 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74897 3.90293 4.18929 4.21322 4.39567 Alpha virt. eigenvalues -- 5.04224 5.39131 5.74926 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84430 23.93189 49.93418 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960069 0.209762 -0.003376 -0.024252 -0.058138 -0.022323 2 C 0.209762 5.163049 0.075916 0.012846 0.419631 0.396723 3 S -0.003376 0.075916 15.908564 0.283827 -0.034368 -0.040199 4 H -0.024252 0.012846 0.283827 0.634241 0.004491 -0.010784 5 H -0.058138 0.419631 -0.034368 0.004491 0.558188 -0.027762 6 H -0.022323 0.396723 -0.040199 -0.010784 -0.027762 0.564706 7 O 0.188265 0.006424 -0.029989 0.001103 0.007127 -0.005706 8 H -0.010216 -0.028745 0.031422 -0.000197 0.000398 0.000144 9 H 0.407372 -0.022533 -0.013838 0.000039 -0.004254 0.006782 10 H 0.413391 -0.046421 0.015265 -0.000215 -0.000014 -0.006903 7 8 9 10 1 C 0.188265 -0.010216 0.407372 0.413391 2 C 0.006424 -0.028745 -0.022533 -0.046421 3 S -0.029989 0.031422 -0.013838 0.015265 4 H 0.001103 -0.000197 0.000039 -0.000215 5 H 0.007127 0.000398 -0.004254 -0.000014 6 H -0.005706 0.000144 0.006782 -0.006903 7 O 8.076792 0.273973 -0.042069 -0.053936 8 H 0.273973 0.471939 -0.010058 0.010671 9 H -0.042069 -0.010058 0.610676 -0.042572 10 H -0.053936 0.010671 -0.042572 0.598370 Mulliken charges: 1 1 C -0.060555 2 C -0.186651 3 S -0.193224 4 H 0.098901 5 H 0.134703 6 H 0.145323 7 O -0.421984 8 H 0.260669 9 H 0.110455 10 H 0.112364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162264 2 C 0.093374 3 S -0.094324 7 O -0.161314 Electronic spatial extent (au): = 444.5291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2560 Y= 0.8403 Z= -0.0173 Tot= 0.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9848 YY= -29.6535 ZZ= -32.8792 XY= 3.2331 XZ= 1.9601 YZ= 0.4571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5190 ZZ= 1.2933 XY= 3.2331 XZ= 1.9601 YZ= 0.4571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5198 YYY= -5.8329 ZZZ= -1.9014 XYY= 0.7233 XXY= 2.9580 XXZ= 1.6527 XZZ= 1.4728 YZZ= 0.0218 YYZ= -0.3583 XYZ= -3.6501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9394 YYYY= -123.3739 ZZZZ= -65.5386 XXXY= 19.2342 XXXZ= -1.0674 YYYX= -5.8425 YYYZ= 2.4098 ZZZX= 2.1248 ZZZY= 1.2659 XXYY= -86.7846 XXZZ= -78.9995 YYZZ= -33.8921 XXYZ= 0.6888 YYXZ= 1.9917 ZZXY= -0.3096 N-N= 1.670477104054D+02 E-N=-1.643972621384D+03 KE= 5.521078188697D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\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 H-bond \\0,1\C,0.0585670681,-0.0124342851,0.0371882708\C,1.3452067803,0.66553 81951,0.4900083018\S,2.8701079641,-0.2341600875,-0.030016887\H,2.93062 08627,-1.0748347331,1.0156679632\H,1.4242739137,1.6566390977,0.0392187 641\H,1.3694562487,0.7831803508,1.5725967487\O,-0.0984581853,-1.320131 2763,0.565390459\H,0.5882213116,-1.876261873,0.1761898321\H,0.01053171 87,-0.0263547361,-1.058090244\H,-0.7954989125,0.5626393274,0.404120301 2\\Version=ES64L-G16RevC.01\State=1-A\HF=-553.314779\RMSD=9.287e-09\RM SF=6.349e-07\Dipole=0.0415988,0.3429691,-0.0108524\Quadrupole=-2.97290 23,2.3093968,0.6635055,-3.4974313,1.9742515,0.1572978\PG=C01 [X(C2H6O1 S1)]\\@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 29 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:15:08 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/44376/Gau-3023545.chk" --------------------------- 2-mercaptoethanol C1 H-bond --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0585670681,-0.0124342851,0.0371882708 C,0,1.3452067803,0.6655381951,0.4900083018 S,0,2.8701079641,-0.2341600875,-0.030016887 H,0,2.9306208627,-1.0748347331,1.0156679632 H,0,1.4242739137,1.6566390977,0.0392187641 H,0,1.3694562487,0.7831803508,1.5725967487 O,0,-0.0984581853,-1.3201312763,0.565390459 H,0,0.5882213116,-1.876261873,0.1761898321 H,0,0.0105317187,-0.0263547361,-1.058090244 H,0,-0.7954989125,0.5626393274,0.4041203012 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) 1.5232 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4191 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8453 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3431 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9656 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 113.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.8544 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.0285 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.8109 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.8676 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.9262 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4056 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.0301 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 111.2444 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 105.4514 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 108.3216 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.1044 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 97.0654 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 107.5802 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 61.0042 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 178.8312 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -61.3933 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -63.4056 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 54.4214 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 174.1969 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 178.515 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -63.658 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 56.1176 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -66.949 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 56.9383 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 173.7047 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -86.352 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 153.1927 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 37.6522 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 0.058567 -0.012434 0.037188 2 6 0 1.345207 0.665538 0.490008 3 16 0 2.870108 -0.234160 -0.030017 4 1 0 2.930621 -1.074835 1.015668 5 1 0 1.424274 1.656639 0.039219 6 1 0 1.369456 0.783180 1.572597 7 8 0 -0.098458 -1.320131 0.565390 8 1 0 0.588221 -1.876262 0.176190 9 1 0 0.010532 -0.026355 -1.058090 10 1 0 -0.795499 0.562639 0.404120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214780 2.412209 1.343076 0.000000 5 H 2.156610 1.091670 2.381250 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489905 1.765555 7 O 1.419058 2.456163 3.216555 3.072172 3.384779 8 H 1.942603 2.670629 2.818870 2.614162 3.633061 9 H 1.096420 2.157935 3.045865 3.731850 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501476 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965550 0.000000 9 H 3.069615 2.078804 2.297679 0.000000 10 H 2.470022 2.014125 2.813338 1.770497 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 1.265506 0.470978 0.289255 2 6 0 -0.072135 0.901847 -0.298285 3 16 0 -1.460531 -0.236781 0.127264 4 1 0 -1.280866 -1.101694 -0.884416 5 1 0 -0.360734 1.875142 0.103152 6 1 0 -0.018171 0.985575 -1.382952 7 8 0 1.691967 -0.802305 -0.169663 8 1 0 1.078665 -1.459670 0.182501 9 1 0 1.215910 0.493824 1.384314 10 1 0 2.037740 1.176807 -0.027347 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407158 3.3783032 2.8734902 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 167.0477104054 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.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) = -553.314779016 A.U. after 1 cycles NFock= 1 Conv=0.65D-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 0.28394506D+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=83404957. 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= 4.23D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08742 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20693 0.22171 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31030 0.31945 0.33479 0.35843 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43522 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58187 0.60571 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94317 0.97415 1.01824 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22407 1.24533 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37279 1.43805 1.47477 1.51619 Alpha virt. eigenvalues -- 1.52243 1.60402 1.66680 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92414 Alpha virt. eigenvalues -- 1.98522 2.02462 2.06006 2.11434 2.13403 Alpha virt. eigenvalues -- 2.17061 2.19976 2.22837 2.24801 2.26367 Alpha virt. eigenvalues -- 2.30522 2.31841 2.33575 2.39380 2.42962 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72331 Alpha virt. eigenvalues -- 2.75028 2.77449 2.79701 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24951 3.29791 3.34505 3.38983 Alpha virt. eigenvalues -- 3.41872 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74897 3.90293 4.18929 4.21322 4.39567 Alpha virt. eigenvalues -- 5.04224 5.39131 5.74926 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84430 23.93189 49.93418 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960068 0.209763 -0.003376 -0.024252 -0.058138 -0.022323 2 C 0.209763 5.163048 0.075916 0.012845 0.419631 0.396723 3 S -0.003376 0.075916 15.908565 0.283827 -0.034368 -0.040199 4 H -0.024252 0.012845 0.283827 0.634241 0.004491 -0.010784 5 H -0.058138 0.419631 -0.034368 0.004491 0.558188 -0.027763 6 H -0.022323 0.396723 -0.040199 -0.010784 -0.027763 0.564706 7 O 0.188265 0.006424 -0.029989 0.001103 0.007127 -0.005706 8 H -0.010216 -0.028745 0.031422 -0.000197 0.000398 0.000144 9 H 0.407372 -0.022533 -0.013838 0.000039 -0.004254 0.006782 10 H 0.413391 -0.046421 0.015265 -0.000215 -0.000014 -0.006903 7 8 9 10 1 C 0.188265 -0.010216 0.407372 0.413391 2 C 0.006424 -0.028745 -0.022533 -0.046421 3 S -0.029989 0.031422 -0.013838 0.015265 4 H 0.001103 -0.000197 0.000039 -0.000215 5 H 0.007127 0.000398 -0.004254 -0.000014 6 H -0.005706 0.000144 0.006782 -0.006903 7 O 8.076792 0.273973 -0.042069 -0.053936 8 H 0.273973 0.471940 -0.010058 0.010671 9 H -0.042069 -0.010058 0.610677 -0.042572 10 H -0.053936 0.010671 -0.042572 0.598371 Mulliken charges: 1 1 C -0.060554 2 C -0.186651 3 S -0.193225 4 H 0.098901 5 H 0.134702 6 H 0.145323 7 O -0.421983 8 H 0.260669 9 H 0.110455 10 H 0.112363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162264 2 C 0.093374 3 S -0.094324 7 O -0.161314 APT charges: 1 1 C 0.438118 2 C 0.140944 3 S -0.147000 4 H 0.026470 5 H -0.013779 6 H -0.029515 7 O -0.598234 8 H 0.264816 9 H -0.050061 10 H -0.031760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356298 2 C 0.097651 3 S -0.120530 7 O -0.333418 Electronic spatial extent (au): = 444.5291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2560 Y= 0.8403 Z= -0.0173 Tot= 0.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9848 YY= -29.6535 ZZ= -32.8792 XY= 3.2331 XZ= 1.9601 YZ= 0.4571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5190 ZZ= 1.2933 XY= 3.2331 XZ= 1.9601 YZ= 0.4571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5198 YYY= -5.8329 ZZZ= -1.9014 XYY= 0.7233 XXY= 2.9580 XXZ= 1.6526 XZZ= 1.4728 YZZ= 0.0218 YYZ= -0.3583 XYZ= -3.6501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9395 YYYY= -123.3739 ZZZZ= -65.5386 XXXY= 19.2342 XXXZ= -1.0674 YYYX= -5.8425 YYYZ= 2.4098 ZZZX= 2.1248 ZZZY= 1.2659 XXYY= -86.7847 XXZZ= -78.9996 YYZZ= -33.8922 XXYZ= 0.6888 YYXZ= 1.9917 ZZXY= -0.3096 N-N= 1.670477104054D+02 E-N=-1.643972607312D+03 KE= 5.521078136073D+02 Exact polarizability: 58.107 3.470 50.933 0.412 -0.527 44.549 Approx polarizability: 76.393 6.012 75.701 -1.760 1.070 66.643 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 --- -5.2423 -0.0020 0.0021 0.0025 5.7217 7.1248 Low frequencies --- 128.4175 165.1258 271.0564 Diagonal vibrational polarizability: 41.3262513 24.5627572 44.5421765 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 -- 128.4138 165.1215 271.0564 Red. masses -- 2.6403 1.2209 2.2238 Frc consts -- 0.0257 0.0196 0.0963 IR Inten -- 25.1725 46.2845 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.07 0.02 0.01 -0.03 -0.12 -0.03 0.12 2 6 0.01 -0.11 -0.03 -0.02 0.04 0.06 0.03 0.01 -0.12 3 16 -0.12 0.07 0.01 0.01 0.00 -0.03 0.11 0.00 0.03 4 1 0.24 -0.39 0.47 0.64 -0.42 0.44 0.22 -0.20 0.23 5 1 0.04 -0.06 -0.13 -0.04 -0.01 0.19 -0.03 0.08 -0.34 6 1 0.08 -0.20 -0.04 -0.05 0.18 0.06 0.17 -0.22 -0.13 7 8 0.20 0.05 -0.08 -0.08 -0.03 -0.01 -0.12 0.04 -0.07 8 1 0.48 -0.14 0.01 0.10 -0.02 0.30 -0.21 0.01 -0.27 9 1 -0.15 -0.24 0.06 0.11 0.06 -0.03 -0.40 -0.25 0.11 10 1 -0.07 0.07 0.26 0.02 -0.03 -0.13 -0.00 -0.01 0.45 4 5 6 A A A Frequencies -- 390.3765 468.2905 648.4625 Red. masses -- 1.1116 2.6468 4.4825 Frc consts -- 0.0998 0.3420 1.1106 IR Inten -- 93.7017 10.6650 7.0232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.17 0.10 0.10 0.11 0.01 -0.01 2 6 -0.01 0.01 -0.01 0.14 -0.11 0.06 0.19 0.36 -0.17 3 16 0.03 0.00 0.00 -0.07 -0.03 -0.02 -0.14 -0.13 0.05 4 1 -0.17 0.20 -0.20 -0.07 -0.04 -0.01 0.11 -0.02 0.01 5 1 0.01 0.04 -0.05 0.01 0.04 -0.39 0.18 0.30 -0.04 6 1 0.02 -0.03 -0.01 0.35 -0.54 0.04 0.06 0.33 -0.17 7 8 -0.04 0.00 -0.04 -0.14 0.08 -0.08 0.03 -0.05 0.00 8 1 0.56 -0.14 0.73 -0.08 0.16 0.17 0.03 0.02 0.13 9 1 -0.07 -0.07 0.01 0.42 0.14 0.11 -0.29 -0.18 -0.03 10 1 -0.03 0.00 0.09 0.12 0.06 -0.11 0.40 -0.11 0.42 7 8 9 A A A Frequencies -- 758.5354 902.3548 945.7970 Red. masses -- 1.2454 2.0161 1.4165 Frc consts -- 0.4222 0.9672 0.7465 IR Inten -- 1.8848 4.3930 20.0699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.10 -0.07 -0.11 0.13 0.06 -0.04 2 6 -0.07 0.08 0.06 0.17 -0.10 0.01 -0.08 -0.09 -0.00 3 16 -0.00 -0.01 0.00 -0.03 -0.01 0.02 -0.00 0.02 0.00 4 1 0.53 0.34 -0.19 0.49 0.35 -0.20 0.32 0.26 -0.14 5 1 0.08 0.31 -0.42 0.59 -0.08 0.25 -0.08 -0.10 0.02 6 1 0.00 -0.44 0.02 -0.02 0.06 0.01 -0.39 -0.07 -0.02 7 8 0.04 -0.05 -0.00 -0.05 0.11 0.04 -0.00 -0.03 -0.00 8 1 0.03 -0.10 -0.11 0.02 0.04 -0.01 -0.19 0.24 0.18 9 1 0.14 0.02 0.01 -0.22 0.05 -0.10 -0.32 -0.25 -0.05 10 1 -0.07 -0.05 -0.15 -0.16 0.04 -0.05 0.26 0.13 0.47 10 11 12 A A A Frequencies -- 1065.3583 1074.9636 1183.5181 Red. masses -- 1.9227 3.0752 1.1366 Frc consts -- 1.2858 2.0937 0.9380 IR Inten -- 21.5990 85.3840 12.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.14 -0.13 0.26 0.11 0.02 -0.07 -0.02 2 6 0.09 0.04 0.17 0.08 -0.08 -0.06 -0.06 0.01 -0.04 3 16 0.01 -0.01 -0.02 -0.02 0.00 0.02 -0.00 -0.00 0.01 4 1 -0.38 -0.32 0.17 0.29 0.27 -0.15 0.07 0.04 -0.02 5 1 0.18 0.19 -0.15 -0.09 -0.23 0.21 0.03 0.03 -0.02 6 1 0.04 -0.36 0.14 0.39 0.35 -0.01 0.47 0.17 -0.01 7 8 0.03 -0.06 0.00 0.06 -0.20 -0.09 0.02 0.01 0.01 8 1 -0.17 0.20 0.16 -0.11 0.01 0.05 -0.26 0.39 0.25 9 1 -0.31 -0.23 -0.15 -0.04 0.29 0.09 0.28 -0.41 -0.00 10 1 -0.12 0.27 0.22 -0.26 0.31 -0.07 -0.32 0.31 -0.02 13 14 15 A A A Frequencies -- 1235.6433 1310.8284 1386.3130 Red. masses -- 1.1942 1.2918 1.1793 Frc consts -- 1.0743 1.3078 1.3353 IR Inten -- 4.6695 22.4267 7.4808 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.10 0.03 0.06 -0.04 0.01 -0.09 0.03 2 6 -0.05 0.00 -0.04 -0.13 -0.05 0.02 -0.02 0.02 0.02 3 16 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.13 -0.13 0.07 -0.04 -0.04 0.02 0.01 0.00 -0.00 5 1 0.74 0.21 0.06 0.51 0.17 -0.03 -0.09 -0.02 0.05 6 1 -0.45 -0.01 -0.06 0.62 0.19 0.07 0.20 -0.10 0.03 7 8 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.04 0.01 -0.05 8 1 -0.10 0.13 0.08 0.13 -0.20 -0.13 -0.25 0.42 0.26 9 1 0.08 0.15 0.10 -0.18 0.05 -0.04 -0.48 0.55 0.01 10 1 -0.20 0.18 -0.06 0.32 -0.18 0.12 0.06 -0.24 -0.15 16 17 18 A A A Frequencies -- 1412.0821 1455.1346 1496.6034 Red. masses -- 1.2402 1.0946 1.0861 Frc consts -- 1.4570 1.3656 1.4333 IR Inten -- 36.8847 9.4525 2.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 -0.01 0.01 0.01 -0.01 -0.04 -0.06 -0.05 2 6 -0.01 0.02 0.01 -0.04 0.06 -0.05 -0.01 -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 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 5 1 -0.12 0.03 -0.08 0.06 -0.22 0.67 -0.03 0.00 -0.04 6 1 0.10 0.04 0.02 0.19 -0.66 -0.07 0.03 0.03 0.01 7 8 -0.04 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 8 1 0.18 -0.31 -0.19 0.04 -0.07 -0.04 -0.01 0.00 -0.00 9 1 -0.43 0.25 -0.04 0.05 -0.03 -0.00 0.45 0.54 -0.02 10 1 -0.45 0.58 -0.02 -0.00 0.07 0.05 0.06 0.18 0.68 19 20 21 A A A Frequencies -- 2672.8880 3001.8449 3055.9731 Red. masses -- 1.0387 1.0661 1.0696 Frc consts -- 4.3722 5.6602 5.8852 IR Inten -- 0.7861 44.9382 4.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.02 -0.07 0.03 0.03 -0.03 2 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.05 0.02 3 16 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.14 0.64 0.76 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.18 0.59 0.26 6 1 -0.00 0.00 -0.01 0.00 0.01 -0.05 0.03 0.02 -0.51 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 -0.01 0.00 0.01 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.05 -0.00 0.94 -0.00 0.00 0.18 10 1 -0.00 -0.00 0.00 0.23 0.21 -0.11 -0.35 -0.32 0.15 22 23 24 A A A Frequencies -- 3067.8431 3115.4331 3789.7433 Red. masses -- 1.0876 1.1056 1.0657 Frc consts -- 6.0312 6.3222 9.0180 IR Inten -- 33.5637 9.4944 27.6207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 0.01 -0.04 0.00 0.02 -0.03 -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 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 5 1 -0.14 0.44 0.19 -0.15 0.48 0.19 -0.00 0.00 0.00 6 1 0.01 0.01 -0.23 -0.03 -0.06 0.83 -0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 0.02 8 1 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.62 0.70 -0.36 9 1 0.00 -0.00 -0.24 -0.00 -0.00 0.11 -0.00 0.00 0.00 10 1 0.57 0.51 -0.23 -0.05 -0.04 0.02 0.01 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 -- 148.651960 534.215277 628.065905 X 0.999563 0.020081 0.021710 Y -0.020267 0.999760 0.008371 Z -0.021537 -0.008807 0.999729 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58266 0.16213 0.13791 Rotational constants (GHZ): 12.14072 3.37830 2.87349 Zero-point vibrational energy 209361.9 (Joules/Mol) 50.03870 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.76 237.57 389.99 561.66 673.77 (Kelvin) 932.99 1091.36 1298.29 1360.79 1532.81 1546.63 1702.82 1777.82 1885.99 1994.60 2031.67 2093.61 2153.28 3845.69 4318.99 4396.86 4413.94 4482.41 5452.60 Zero-point correction= 0.079742 (Hartree/Particle) Thermal correction to Energy= 0.085349 Thermal correction to Enthalpy= 0.086293 Thermal correction to Gibbs Free Energy= 0.050960 Sum of electronic and zero-point Energies= -553.235037 Sum of electronic and thermal Energies= -553.229430 Sum of electronic and thermal Enthalpies= -553.228486 Sum of electronic and thermal Free Energies= -553.263819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.557 18.431 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.415 Vibrational 51.780 12.469 9.972 Vibration 1 0.611 1.925 2.970 Vibration 2 0.624 1.885 2.490 Vibration 3 0.675 1.727 1.589 Vibration 4 0.758 1.491 0.999 Vibration 5 0.825 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.362994D-23 -23.440100 -53.972825 Total V=0 0.173190D+14 13.238522 30.482824 Vib (Bot) 0.167647D-35 -35.775604 -82.376372 Vib (Bot) 1 0.158819D+01 0.200903 0.462596 Vib (Bot) 2 0.122239D+01 0.087208 0.200805 Vib (Bot) 3 0.712608D+00 -0.147149 -0.338823 Vib (Bot) 4 0.459768D+00 -0.337462 -0.777034 Vib (Bot) 5 0.360709D+00 -0.442843 -1.019683 Vib (V=0) 0.799869D+01 0.903019 2.079277 Vib (V=0) 1 0.216504D+01 0.335466 0.772438 Vib (V=0) 2 0.182069D+01 0.260236 0.599217 Vib (V=0) 3 0.137052D+01 0.136886 0.315193 Vib (V=0) 4 0.117925D+01 0.071607 0.164882 Vib (V=0) 5 0.111653D+01 0.047871 0.110227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.799451D+05 4.902792 11.289095 ================================================== 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 = -0.891054 Inertia moments : X= 41.62679 , Y= 149.59551 , Z= 175.87637 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 -0.167248D-02 0.000000D+00 3 0.413323D-02 -0.295452D-01 0.000000D+00 4 -0.140474D-02 -0.327593D-01 -0.137457D-02 0.000000D+00 5 0.605069D-02 -0.500864D-02 0.259279D-01 -0.211086D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 0.267681D-02 0.393166D-02 0.000000D+00 7 0.138537D-01 -0.135312D+00 0.514111D+00 -0.358760D+00 -0.354816D+00 8 -0.534620D-01 0.909276D+00 0.217798D+00 0.104697D+00 -0.225048D-01 9 -0.212681D+00 -0.909119D-01 0.154322D+00 -0.167115D+00 -0.174532D+00 10 0.325092D+00 0.507737D-01 0.176902D-01 -0.594096D-01 -0.592784D+00 11 -0.146740D+00 -0.222112D+00 0.125342D-01 0.235568D-01 0.331989D-01 12 0.116946D+00 0.101953D-01 0.488766D-02 0.000000D+00 -0.137545D+00 13 0.277138D+00 -0.939737D-01 0.406682D-01 0.850031D-01 0.334294D+00 14 0.939713D-01 -0.104576D+00 0.950224D-01 0.259246D+00 -0.294744D-01 15 -0.144641D+00 -0.118872D+00 0.793128D-01 0.363577D+00 -0.271508D+00 16 0.187609D+00 0.842422D-02 0.169401D+00 -0.731948D-01 0.331613D+00 17 -0.377506D-01 -0.274174D-01 0.152877D+00 0.113670D+00 -0.650723D-01 18 -0.831850D-01 0.135644D+00 -0.392930D+00 -0.494161D+00 -0.551731D-01 19 0.512327D-01 0.449673D-01 0.911970D-01 -0.373191D-02 0.111521D+00 20 -0.122656D+00 -0.734416D-01 0.258422D+00 0.276440D+00 0.429041D-01 21 0.451047D+00 0.647135D-02 -0.870398D-02 -0.621908D-01 0.620095D-01 22 -0.100162D+00 0.548483D-01 -0.281403D-01 -0.216146D+00 0.191707D+00 23 0.190433D+00 -0.272168D-01 0.443929D-01 0.172719D+00 -0.618998D-01 24 0.000000D+00 0.158330D-01 0.106692D-01 -0.998135D-01 0.133981D+00 6 7 8 9 10 6 0.000000D+00 7 0.339286D-02 0.000000D+00 8 -0.160989D-01 -0.279953D-01 0.000000D+00 9 -0.487254D-02 -0.380452D+00 -0.180277D-01 0.000000D+00 10 -0.225420D-02 0.750915D-01 0.649780D-02 -0.657520D-01 0.000000D+00 11 0.325877D-01 0.162153D+00 -0.112467D+00 0.901755D-01 -0.540172D-01 12 0.130774D+00 -0.112075D+00 -0.121557D+00 -0.292721D-01 -0.361729D-01 13 -0.462710D-01 -0.224247D+00 -0.440676D-01 -0.364751D-01 0.806883D-01 14 -0.177712D+00 -0.549997D-01 0.516534D-01 0.199268D-02 -0.123039D+00 15 -0.262900D+00 0.541475D-01 0.575397D-01 -0.151473D+00 -0.233689D-02 16 -0.229888D+00 0.220468D-01 0.292981D-01 0.213957D+00 -0.575330D-01 17 -0.289232D+00 -0.370134D-01 -0.638727D-01 -0.336464D-02 0.129223D+00 18 -0.342048D+00 0.208794D-02 -0.631202D-01 -0.328195D-01 -0.282426D-01 19 -0.530038D-01 0.643281D-01 0.280060D-01 0.521410D-01 -0.106862D+00 20 -0.998906D-02 -0.961772D-02 0.113756D-01 0.324997D-01 -0.562526D-01 21 -0.261929D+00 0.832210D-02 -0.520060D-01 -0.179365D+00 0.271285D+00 22 0.188471D+00 0.403192D-01 0.520510D-01 0.162890D+00 -0.164988D+00 23 0.553157D+00 0.110299D-01 -0.198567D-01 -0.112466D+00 0.108130D+00 24 0.390449D+00 -0.231441D-01 0.488770D-02 0.510823D-01 0.282435D-01 11 12 13 14 15 11 0.000000D+00 12 0.886493D-01 0.000000D+00 13 -0.792660D-01 0.125013D+00 0.000000D+00 14 0.135493D+00 -0.175404D+00 -0.559915D-01 0.000000D+00 15 0.138285D+00 0.786670D-01 -0.244365D+00 0.279175D+00 0.000000D+00 16 -0.649019D-01 -0.410427D-02 0.136725D+00 -0.660425D-01 -0.204022D+00 17 -0.384560D-01 0.554691D-01 0.322294D-01 -0.146965D+00 0.168194D-01 18 -0.288790D-01 -0.110568D+00 -0.283731D-01 -0.139290D-01 0.107722D+00 19 -0.585395D-01 0.731379D-01 0.155014D+00 0.110807D+00 0.241491D+00 20 -0.519590D-01 0.123775D+00 0.108943D+00 -0.189297D+00 0.241656D+00 21 -0.149286D+00 0.144376D+00 0.274329D+00 0.139020D+00 -0.144071D+00 22 0.166121D-01 0.377017D-01 -0.122061D+00 0.401557D+00 -0.276450D-01 23 -0.440500D-01 0.234521D-01 0.154884D+00 -0.741309D-01 0.533174D-01 24 -0.344343D-01 0.764388D-01 -0.472589D-01 0.269458D+00 -0.116020D+00 16 17 18 19 20 16 0.000000D+00 17 -0.879479D-01 0.000000D+00 18 -0.328067D-01 -0.799289D-01 0.000000D+00 19 0.147636D+00 0.659642D-01 -0.117185D+00 0.000000D+00 20 -0.286050D-01 0.605902D-01 -0.432869D-01 -0.408653D-02 0.000000D+00 21 0.179791D+00 -0.751044D-01 -0.898673D-01 -0.211034D-02 -0.101567D+00 22 0.158815D+00 -0.504166D-01 -0.346508D-01 -0.266384D+00 -0.157704D+00 23 0.240269D-01 0.277162D-01 0.788587D-01 0.259928D+00 0.117351D+00 24 0.855006D-01 -0.949696D-01 0.668187D-01 -0.175254D+00 -0.129721D+00 21 22 23 24 21 0.000000D+00 22 0.106076D-01 0.000000D+00 23 -0.107751D-01 0.363135D-01 0.000000D+00 24 0.656674D-01 -0.115882D+00 0.113120D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.114269D-02 0.000000D+00 3 0.000000D+00 -0.482010D-02 0.000000D+00 4 0.000000D+00 -0.122950D-01 -0.460798D-02 0.000000D+00 5 -0.349083D-02 0.203416D-02 -0.284886D-01 0.111352D-01 0.000000D+00 6 0.223675D-02 -0.327494D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 -0.590158D-02 0.101982D+00 -0.527140D+00 0.303703D+00 0.259961D+00 8 0.124196D-01 0.293072D+00 0.216854D-01 0.616987D-01 0.544912D-02 9 0.425361D-01 -0.127854D-01 0.180559D+00 -0.251898D+00 -0.395259D+00 10 -0.749580D-01 0.104325D+00 0.128237D+00 -0.241106D+00 -0.387577D+00 11 0.290356D-01 0.609238D+00 -0.140812D+00 -0.142872D+00 -0.272244D+00 12 -0.244200D-01 -0.155155D+00 0.337108D+00 0.315317D+00 0.971650D-01 13 -0.411839D-01 0.428354D+00 -0.769627D-01 -0.222933D+00 0.235375D+00 14 -0.131752D-01 0.143183D+00 0.251706D-01 -0.118718D+00 0.705982D-01 15 0.202300D-01 0.551970D-01 0.112505D+00 -0.505778D-01 0.198571D+00 16 -0.433198D-01 -0.220760D+00 -0.109132D+00 0.227747D+00 -0.436630D+00 17 0.127123D-02 -0.325668D-01 0.115382D+00 0.163970D+00 -0.870858D-01 18 0.609647D-01 0.254506D-01 -0.203039D-02 -0.961661D-01 0.175241D+00 19 -0.384495D-01 -0.463550D-01 -0.759944D-01 0.975548D-01 -0.227129D+00 20 0.104286D+00 -0.503936D-01 0.323653D-01 0.155906D+00 -0.171348D+00 21 -0.639478D+00 0.179571D-01 -0.278252D-01 -0.389348D-02 -0.440914D-01 22 0.102928D+00 0.423680D-01 -0.143956D+00 -0.263231D-01 -0.229089D+00 23 -0.221324D+00 -0.258119D-02 0.530287D-01 0.123340D-01 0.958987D-01 24 -0.965677D-01 0.284646D-01 -0.520031D-01 -0.680717D-02 -0.943992D-01 6 7 8 9 10 6 0.000000D+00 7 0.659421D-02 0.000000D+00 8 -0.398855D-02 0.113850D-02 0.000000D+00 9 0.497885D-02 -0.303294D+00 -0.906788D-01 0.000000D+00 10 0.442529D-02 0.600069D-01 -0.561830D-01 -0.807631D-01 0.000000D+00 11 -0.315692D-01 0.146106D+00 0.328473D+00 0.250028D-01 -0.462910D-01 12 -0.848352D-01 -0.156141D+00 0.451250D+00 -0.169612D+00 0.948660D-01 13 0.401501D-01 -0.219565D+00 -0.434098D-02 0.117313D-01 0.184279D-01 14 0.116741D+00 -0.414427D-01 -0.109465D+00 -0.599360D-01 0.346957D-01 15 0.190067D+00 0.256079D-01 -0.106369D+00 -0.172410D+00 0.558926D-01 16 0.191249D+00 0.690646D-01 0.263647D-01 0.173071D+00 -0.573061D-01 17 0.250333D+00 -0.335571D-01 0.198626D+00 0.905544D-01 0.441941D-01 18 0.334427D+00 -0.308455D-01 0.121481D+00 -0.911243D-01 -0.655063D-01 19 0.872478D-01 0.826087D-01 -0.397867D-02 0.732756D-01 0.000000D+00 20 -0.171471D-02 0.476891D-02 0.628187D-01 0.173490D+00 -0.171439D+00 21 -0.166891D+00 0.135656D-01 -0.476258D-01 -0.212463D+00 0.326890D+00 22 0.730623D-01 0.324921D-01 -0.461581D-01 0.580811D-01 -0.189641D-01 23 0.481381D+00 0.229324D-01 -0.289749D-01 -0.917712D-01 0.148652D+00 24 0.202434D+00 -0.440140D-01 -0.192486D-02 -0.425890D-01 0.119047D-01 11 12 13 14 15 11 0.000000D+00 12 -0.134407D+00 0.000000D+00 13 -0.519771D-01 0.515290D-01 0.000000D+00 14 -0.625055D-01 -0.253165D+00 -0.553910D-01 0.000000D+00 15 -0.177351D+00 -0.124617D+00 -0.125426D+00 0.250220D+00 0.000000D+00 16 -0.150964D+00 0.191612D+00 0.151908D+00 0.114993D+00 0.185109D+00 17 -0.140476D-01 -0.187499D+00 -0.364663D-01 -0.118515D+00 -0.112242D+00 18 0.269629D+00 0.263367D+00 0.174562D-01 -0.101003D+00 0.700903D-01 19 -0.945646D-01 -0.111771D-01 0.000000D+00 0.484753D-01 -0.230269D+00 20 -0.107823D+00 -0.301596D+00 0.904572D-01 -0.145219D+00 0.119559D+00 21 -0.160798D+00 0.709514D-01 0.353879D+00 0.174147D+00 -0.142831D+00 22 0.199173D-01 -0.158750D-01 -0.158790D-01 0.167295D+00 -0.366475D+00 23 -0.403235D-01 0.105599D+00 0.302496D-01 -0.919918D-01 -0.849123D-01 24 -0.416773D-01 0.635157D-01 0.919560D-01 -0.102455D+00 -0.306377D+00 16 17 18 19 20 16 0.000000D+00 17 0.956834D-01 0.000000D+00 18 0.932827D-02 0.106757D+00 0.000000D+00 19 -0.716299D-01 0.102202D+00 -0.613681D-01 0.000000D+00 20 0.418401D-01 0.895476D-01 -0.152807D+00 0.185688D+00 0.000000D+00 21 0.222869D+00 0.157205D+00 0.704371D-01 0.680893D-01 0.281112D-02 22 -0.325694D+00 0.335360D+00 -0.203134D-01 0.931774D-01 0.105608D+00 23 0.000000D+00 -0.479122D+00 -0.285707D+00 -0.831161D-01 -0.306009D-01 24 -0.176287D+00 0.191224D-01 -0.160468D+00 -0.732927D-01 0.161925D+00 21 22 23 24 21 0.000000D+00 22 0.329723D-01 0.000000D+00 23 -0.660836D-01 0.167714D+00 0.000000D+00 24 0.112195D+00 -0.288962D+00 -0.445155D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.168820D-02 0.000000D+00 3 0.668365D-02 -0.306402D-02 0.000000D+00 4 -0.455872D-02 0.000000D+00 -0.391266D-02 0.000000D+00 5 -0.122995D-02 0.202931D-02 0.698603D-02 0.247964D-02 0.000000D+00 6 0.107070D-02 0.240995D-02 0.104035D-02 0.175629D-02 0.000000D+00 7 0.134034D-01 0.168651D-02 0.880749D-01 -0.375675D-01 0.459198D-02 8 -0.699172D-01 0.266398D-01 0.211640D-01 -0.481020D-01 0.139210D-01 9 -0.285309D+00 0.000000D+00 0.603558D+00 -0.296865D+00 0.208700D+00 10 0.418597D+00 0.556134D-01 -0.761939D-01 0.102186D+00 -0.732633D-01 11 -0.193476D+00 -0.231785D+00 -0.508608D+00 -0.216412D+00 -0.694471D-01 12 0.148860D+00 -0.392635D+00 -0.143808D+00 -0.559288D+00 0.113651D+00 13 0.396743D+00 -0.498471D-01 0.304810D+00 -0.279516D+00 0.163108D+00 14 0.135169D+00 0.542224D-01 0.102911D+00 0.422059D-01 0.125738D-01 15 -0.214382D+00 0.444222D-01 -0.305245D-01 0.111360D+00 -0.463514D-01 16 0.242355D+00 -0.958485D-02 -0.249822D-01 0.277850D-01 -0.274285D-02 17 -0.618022D-01 -0.157236D+00 -0.603483D-01 -0.207455D+00 0.407297D-01 18 -0.235516D-01 -0.746374D-01 -0.917129D-01 -0.125006D+00 0.829442D-02 19 0.155448D-01 0.972902D-02 -0.961590D-01 0.734865D-01 -0.387264D-01 20 -0.274017D-02 -0.414987D-01 -0.228411D-01 -0.185040D-01 0.119677D-01 21 -0.462783D+00 -0.723862D-02 -0.713767D-02 -0.173793D-01 0.734866D-02 22 0.268205D-01 0.233083D-01 -0.255339D-01 0.306436D-01 -0.104112D-01 23 -0.103631D+00 0.743770D-02 -0.122582D-01 0.382643D-01 -0.156548D-01 24 -0.185231D+00 -0.169938D-01 0.491363D-01 -0.594178D-01 0.368018D-01 6 7 8 9 10 6 0.000000D+00 7 -0.581028D-02 0.000000D+00 8 0.000000D+00 -0.568946D-01 0.000000D+00 9 -0.722978D-02 0.484787D+00 0.401657D-01 0.000000D+00 10 -0.612983D-02 0.459001D+00 0.908671D-01 -0.147938D+00 0.000000D+00 11 0.313363D-01 0.169848D-01 0.558065D+00 0.191571D-01 0.252986D+00 12 0.104542D+00 0.803403D-01 -0.599689D-01 -0.337443D-01 -0.147341D+00 13 -0.474668D-01 -0.204638D+00 0.342184D+00 0.416883D-01 0.884047D-01 14 -0.134065D+00 0.174115D-01 0.199421D+00 0.190123D+00 -0.126644D+00 15 -0.209819D+00 0.113995D-01 0.388712D-01 -0.901634D-01 -0.258906D-01 16 -0.199182D+00 0.761039D-01 -0.209575D+00 0.141206D+00 0.390893D+00 17 -0.260134D+00 0.102700D+00 0.288820D-01 -0.945791D-01 0.258982D-01 18 -0.342328D+00 -0.794505D-01 -0.114409D-01 -0.533251D-01 -0.245468D+00 19 -0.814362D-01 0.201394D-01 -0.785706D-01 0.488491D-02 0.136346D+00 20 0.000000D+00 0.912634D-01 -0.289588D-01 0.109724D+00 0.522198D-01 21 0.943710D-01 -0.121928D-01 0.413192D-01 0.134018D+00 -0.158198D+00 22 -0.277850D-01 0.456974D-02 -0.246719D-02 -0.356783D-01 0.180970D+00 23 -0.307772D+00 -0.368084D-01 -0.943181D-02 0.211757D-01 -0.766900D-01 24 -0.101832D+00 0.177980D-01 0.552103D-01 0.860290D-01 -0.236492D-02 11 12 13 14 15 11 0.000000D+00 12 0.492807D-02 0.000000D+00 13 0.221576D-01 -0.135559D+00 0.000000D+00 14 0.217155D+00 -0.817434D-01 0.558441D-01 0.000000D+00 15 -0.397918D-01 -0.184255D+00 0.360490D+00 -0.104740D+00 0.000000D+00 16 0.121833D+00 0.513871D-02 -0.736551D-01 -0.313783D+00 0.301869D+00 17 0.980441D-01 -0.732990D-01 -0.390702D-01 0.268890D+00 0.773414D-01 18 -0.231745D+00 0.338179D+00 -0.159753D+00 0.167172D-01 -0.199863D+00 19 -0.489952D-01 -0.105716D+00 -0.146883D+00 0.929876D-01 -0.252834D-01 20 0.141564D+00 -0.108354D+00 -0.573947D-01 0.546504D+00 -0.216139D+00 21 0.753169D-01 -0.652313D-01 -0.227814D+00 0.856320D-01 0.103802D+00 22 0.325956D-02 0.162841D+00 -0.240589D+00 -0.218449D-01 -0.156926D+00 23 0.686245D-01 -0.129211D-01 0.616890D-01 -0.293811D+00 -0.183173D+00 24 0.586028D-01 0.111355D+00 -0.249757D+00 0.193490D+00 -0.191693D+00 16 17 18 19 20 16 0.000000D+00 17 0.126814D+00 0.000000D+00 18 0.387537D-01 0.128413D+00 0.000000D+00 19 -0.144232D+00 0.425990D+00 -0.220663D+00 0.000000D+00 20 -0.281805D+00 -0.527553D-01 -0.200469D-01 0.304401D+00 0.000000D+00 21 -0.265323D-01 0.170671D+00 0.164716D+00 0.738439D-01 0.999106D-02 22 -0.251391D-01 0.779553D-01 -0.136022D+00 0.501784D-01 -0.141582D+00 23 -0.369513D+00 -0.148190D+00 -0.436532D+00 0.644681D-01 -0.182257D+00 24 0.211965D-01 -0.409172D+00 -0.279217D-02 -0.307775D+00 0.410271D+00 21 22 23 24 21 0.000000D+00 22 -0.489835D-01 0.000000D+00 23 -0.339706D-01 0.107523D+00 0.000000D+00 24 0.520077D-01 0.487707D-01 -0.592627D-01 0.000000D+00 271 Coriolis couplings larger than .100D-02 along the X axis 268 Coriolis couplings larger than .100D-02 along the Y axis 271 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) -1.10700 0.82450 -0.95580 -0.40994 -0.47853 -1.60073 Q( 2) -0.58227 0.34595 -1.37673 0.01720 -0.48350 0.81453 Q( 3) 1.76052 -0.50795 1.19047 0.47798 0.00271 2.43673 Q( 4) 2.25076 0.80177 1.12390 -0.00621 -0.61166 0.24318 Q( 5) 2.45058 -0.30740 2.50421 0.25842 0.17011 0.62422 Q( 6) -2.62489 -0.24439 -1.54098 -0.27364 1.29788 -1.15390 Q( 7) 0.11704 0.00063 -0.29626 -0.86249 -1.05250 0.66045 Q( 8) 0.31768 -0.03609 0.56190 -0.00910 -1.30936 -0.23388 Q( 9) 2.24659 -0.04962 -1.23407 0.26112 -0.04411 1.86890 Q( 10) -1.82339 0.92335 1.46674 1.88269 -1.10329 -1.03692 Q( 11) 0.15428 -1.32133 0.28782 0.68166 -0.30798 1.96016 Q( 12) 3.17125 -0.93907 0.83455 -2.18741 -0.77564 1.40720 Q( 13) -0.97084 0.21217 0.57663 0.23386 2.10848 -0.95889 Q( 14) 5.25031 0.87285 0.55965 2.09823 -1.57614 2.97660 Q( 15) -0.39646 0.93617 4.69218 -1.20508 1.21401 -0.76983 Q( 16) -2.08595 0.82278 2.80231 -0.79665 -0.37334 0.69490 Q( 17) -5.20561 -3.33498 -5.05113 2.23788 0.76252 -9.18939 Q( 18) 2.13953 3.53331 0.26330 0.52631 -0.23514 2.68985 Q( 19) 6.79305 -3.72645 9.46893 1.42567 2.13634 14.37820 Q( 20) 1.79889 7.13553 -3.79586 0.38149 1.72463 -1.01828 Q( 21) 1.13687 1.47459 -3.29032 -0.48015 0.68422 -4.28265 Q( 22) 0.92689 -0.49972 -13.34195 1.05658 0.10418 -15.70201 Q( 23) 1.28044 0.15273 -7.05997 -0.05890 -0.31390 -2.74011 Q( 24) -2.74644 3.33233 13.42616 1.96054 -0.70451 9.92409 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00018 -0.00001 -0.00001 Q( 2) -0.00044 -0.00002 -0.00001 Q( 3) -0.00026 -0.00002 -0.00002 Q( 4) -0.00031 -0.00002 -0.00001 Q( 5) -0.00038 -0.00003 -0.00000 Q( 6) -0.00039 -0.00002 -0.00001 Q( 7) -0.00115 -0.00006 -0.00018 Q( 8) 0.00030 -0.00010 -0.00011 Q( 9) 0.00083 0.00004 0.00008 Q( 10) 0.00013 0.00001 0.00005 Q( 11) 0.00002 0.00003 0.00011 Q( 12) -0.00029 0.00003 -0.00002 Q( 13) -0.00010 -0.00000 -0.00001 Q( 14) -0.00028 0.00001 -0.00005 Q( 15) 0.00015 -0.00002 0.00001 Q( 16) 0.00022 0.00002 0.00005 Q( 17) 0.00004 -0.00002 -0.00002 Q( 18) 0.00021 0.00001 -0.00000 Q( 19) -0.00042 -0.00002 -0.00000 Q( 20) -0.00016 -0.00002 0.00003 Q( 21) 0.00069 0.00006 0.00002 Q( 22) 0.00072 -0.00007 -0.00006 Q( 23) 0.00084 0.00009 0.00008 Q( 24) 0.00073 -0.00012 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -5.25802 -0.31461 -0.42529 Q( 2) -13.15650 -0.72074 -0.16663 Q( 3) -7.72719 -0.55355 -0.56162 Q( 4) -9.21662 -0.50504 -0.42584 Q( 5) -11.47228 -0.87489 -0.07213 Q( 6) -11.67293 -0.54758 -0.29826 Q( 7) -34.55086 -1.79894 -5.49467 Q( 8) 8.94912 -3.08863 -3.20469 Q( 9) 24.85893 1.12139 2.33004 Q( 10) 3.79747 0.28189 1.45843 Q( 11) 0.48004 0.84784 3.15611 Q( 12) -8.82148 0.87497 -0.46402 Q( 13) -3.13294 -0.06188 -0.33739 Q( 14) -8.39980 0.21782 -1.57178 Q( 15) 4.53193 -0.66049 0.24286 Q( 16) 6.62016 0.65426 1.44445 Q( 17) 1.06939 -0.48076 -0.51904 Q( 18) 6.15064 0.16491 -0.06132 Q( 19) -12.44800 -0.73158 -0.12118 Q( 20) -4.81875 -0.70902 0.76567 Q( 21) 20.67089 1.91165 0.62314 Q( 22) 21.49608 -2.04413 -1.72811 Q( 23) 25.19625 2.60961 2.33168 Q( 24) 21.92830 -3.53786 1.20763 ================================================== 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 -0.4764366508D-05 -0.1428321146D+00 TauP bbaa 0.3047537940D-06 0.9136288900D-02 TauP bbbb -0.5967699501D-06 -0.1789071302D-01 TauP ccaa 0.4117025377D-06 0.1234253157D-01 TauP ccbb -0.3398303119D-06 -0.1018785645D-01 TauP cccc -0.2073458080D-06 -0.6216070943D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910541099 | [2B-A-C]/[A-C] Delta : 0.0544729451 | [B-C]/[A-C] Sigma : 35.7144707803 | [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 : 0.1005144698D-06 0.3013347996D-02 DELTA K : 0.1486277071D-05 0.4455746565D-01 DELTA JK : -0.3956999143D-06 -0.1186278499D-01 delta J : 0.2433900888D-07 0.7296651299D-03 delta K : 0.2668326627D-06 0.7999441981D-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 0.404970688 0.404970657 12140.71485 b 0.112688066 0.112688638 3378.32037 c 0.095849315 0.095848775 2873.47398 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9662524682D-07 0.2896752025D-02 DJK -0.3723645766D-06 -0.1116320917D-01 DK 0.1466830957D-05 0.4397448580D-01 dJ 0.2433900888D-07 0.7296651299D-03 R5 0.5485207966D-08 0.1644423979D-03 R6 -0.1944611473D-08 -0.5829798535D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9677883185D-07 0.2901356388D-02 D JK : -0.3732860867D-06 -0.1119083535D-01 D K : 0.1467598882D-05 0.4399750761D-01 d 1 : -0.2433900888D-07 -0.7296651299D-03 d 2 : -0.1867818960D-08 -0.5599580371D-04 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 0.404970688 0.404970675 12140.71541 b 0.112688066 0.112688096 3378.30414 c 0.095849315 0.095849301 2873.48976 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1491924875D-06 0.4472678255D-02 DJK -0.4507618721D-06 -0.1351350096D-01 DK 0.1492661011D-05 0.4474885136D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9662524682D-07 0.2896752025D-02 DJK -0.3723645766D-06 -0.1116320917D-01 DK 0.1466830957D-05 0.4397448580D-01 dJ 0.2433900888D-07 0.7296651299D-03 R5 0.5485207966D-08 0.1644423979D-03 R6 -0.1944611473D-08 -0.5829798535D-04 ================================================== 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 0.015885 0.015885 0.068581 2 0.019323 0.019323 0.101482 3 0.019623 0.019623 0.104655 4 0.019699 0.019699 0.105469 5 0.020054 0.020054 0.109307 6 0.022522 0.022522 0.137868 7 0.040224 0.040283 0.439756 8 0.041371 0.041444 0.465178 9 0.042632 0.042726 0.493976 10 0.043424 0.043532 0.512510 11 0.045925 0.046090 0.573236 12 0.048719 0.048971 0.645118 13 0.050865 0.051203 0.703195 14 0.056002 0.056631 0.852389 15 0.056507 0.057172 0.867829 16 0.063650 0.064990 1.101107 17 0.066714 0.068451 1.209680 18 0.079363 0.083553 1.711881 19 0.092834 0.101329 2.342370 20 0.128552 0.158513 4.491534 21 0.154209 0.209495 6.463355 22 0.222093 0.386674 13.406209 23 0.364578 0.962991 36.125827 24 0.468794 1.561121 59.731281 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040917 0.046919 Y(1) (Angs) 0.034298 0.042646 Z(1) (Angs) 0.037448 0.048799 X(2) (Angs) 0.036432 0.038623 Y(2) (Angs) 0.046208 0.063113 Z(2) (Angs) 0.037500 0.048145 X(3) (Angs) 0.035352 0.056274 Y(3) (Angs) 0.019403 0.031604 Z(3) (Angs) 0.012380 0.017842 X(4) (Angs) 0.224437 0.339535 Y(4) (Angs) 0.182160 0.277012 Z(4) (Angs) 0.187045 0.296756 X(5) (Angs) 0.116475 0.118728 Y(5) (Angs) 0.093645 0.097690 Z(5) (Angs) 0.137199 0.169218 X(6) (Angs) 0.124661 0.133252 Y(6) (Angs) 0.146535 0.181114 Z(6) (Angs) 0.080136 0.086865 X(7) (Angs) 0.059029 0.097867 Y(7) (Angs) 0.027870 0.035571 Z(7) (Angs) 0.027426 0.041655 X(8) (Angs) 0.173742 0.251768 Y(8) (Angs) 0.103498 0.116486 Z(8) (Angs) 0.184122 0.234476 X(9) (Angs) 0.141401 0.167778 Y(9) (Angs) 0.128356 0.158578 Z(9) (Angs) 0.080247 0.085445 X(10) (Angs) 0.101956 0.105789 Y(10) (Angs) 0.099869 0.103657 Z(10) (Angs) 0.144480 0.187437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000201 -0.000000322 -0.000000629 2 6 -0.000000301 0.000000173 -0.000000141 3 16 0.000000284 0.000000049 0.000001257 4 1 -0.000000312 0.000000628 0.000001747 5 1 -0.000000068 -0.000000108 -0.000000616 6 1 -0.000000893 0.000000683 -0.000000235 7 8 0.000000069 -0.000000003 -0.000000081 8 1 0.000000276 -0.000000068 0.000000723 9 1 0.000000858 -0.000000839 -0.000000581 10 1 -0.000000114 -0.000000194 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000636 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 167.0665253102 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000086 0.000132 -0.000086 Rot= 1.000000 -0.000040 -0.000009 0.000019 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) = -553.314778910 A.U. after 7 cycles NFock= 7 Conv=0.69D-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 0.28303434D+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=83404586. 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= 4.23D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85490 -19.13141 -10.22908 -10.21279 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90162 -5.89528 -1.03387 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52552 -0.47289 -0.46450 Alpha occ. eigenvalues -- -0.42396 -0.39028 -0.35993 -0.33200 -0.29403 Alpha occ. eigenvalues -- -0.25488 Alpha virt. eigenvalues -- -0.01133 0.00038 0.01818 0.02820 0.03424 Alpha virt. eigenvalues -- 0.04035 0.06387 0.06832 0.07139 0.08737 Alpha virt. eigenvalues -- 0.09995 0.10387 0.12719 0.13979 0.15808 Alpha virt. eigenvalues -- 0.16369 0.16889 0.18923 0.20706 0.22174 Alpha virt. eigenvalues -- 0.24048 0.24799 0.25874 0.27509 0.29662 Alpha virt. eigenvalues -- 0.31024 0.31944 0.33472 0.35828 0.37016 Alpha virt. eigenvalues -- 0.40832 0.42206 0.43514 0.45170 0.49272 Alpha virt. eigenvalues -- 0.50499 0.53393 0.55271 0.58205 0.60565 Alpha virt. eigenvalues -- 0.63166 0.64253 0.66649 0.69518 0.70316 Alpha virt. eigenvalues -- 0.76193 0.78396 0.81897 0.85725 0.89491 Alpha virt. eigenvalues -- 0.94317 0.97414 1.01827 1.05499 1.06130 Alpha virt. eigenvalues -- 1.10698 1.15990 1.22393 1.24517 1.30296 Alpha virt. eigenvalues -- 1.31082 1.37306 1.43824 1.47488 1.51623 Alpha virt. eigenvalues -- 1.52251 1.60403 1.66677 1.69705 1.73458 Alpha virt. eigenvalues -- 1.74423 1.78157 1.80946 1.86415 1.92385 Alpha virt. eigenvalues -- 1.98504 2.02472 2.06038 2.11422 2.13419 Alpha virt. eigenvalues -- 2.17085 2.19952 2.22857 2.24793 2.26373 Alpha virt. eigenvalues -- 2.30520 2.31863 2.33579 2.39367 2.42962 Alpha virt. eigenvalues -- 2.46335 2.53140 2.61220 2.70575 2.72337 Alpha virt. eigenvalues -- 2.75010 2.77477 2.79711 2.95703 3.13559 Alpha virt. eigenvalues -- 3.21371 3.24947 3.29806 3.34523 3.38969 Alpha virt. eigenvalues -- 3.41849 3.46794 3.50958 3.53815 3.55011 Alpha virt. eigenvalues -- 3.74905 3.90289 4.18918 4.21336 4.39565 Alpha virt. eigenvalues -- 5.04220 5.39155 5.74924 6.87500 6.97260 Alpha virt. eigenvalues -- 7.02104 7.14948 7.31280 7.90551 17.32891 Alpha virt. eigenvalues -- 17.37592 17.55469 23.84429 23.93196 49.93425 Alpha virt. eigenvalues -- 189.06447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961949 0.208829 -0.004195 -0.024218 -0.058581 -0.022354 2 C 0.208829 5.163257 0.076439 0.012869 0.419990 0.396893 3 S -0.004195 0.076439 15.908821 0.283844 -0.034301 -0.040172 4 H -0.024218 0.012869 0.283844 0.634114 0.004478 -0.010814 5 H -0.058581 0.419990 -0.034301 0.004478 0.558191 -0.027782 6 H -0.022354 0.396893 -0.040172 -0.010814 -0.027782 0.564656 7 O 0.188308 0.006534 -0.030130 0.001071 0.007123 -0.005709 8 H -0.010412 -0.028722 0.031591 -0.000233 0.000401 0.000144 9 H 0.407115 -0.022307 -0.013808 0.000037 -0.004262 0.006782 10 H 0.413284 -0.046314 0.015292 -0.000216 0.000016 -0.006931 7 8 9 10 1 C 0.188308 -0.010412 0.407115 0.413284 2 C 0.006534 -0.028722 -0.022307 -0.046314 3 S -0.030130 0.031591 -0.013808 0.015292 4 H 0.001071 -0.000233 0.000037 -0.000216 5 H 0.007123 0.000401 -0.004262 0.000016 6 H -0.005709 0.000144 0.006782 -0.006931 7 O 8.076799 0.274060 -0.042149 -0.053930 8 H 0.274060 0.471771 -0.010010 0.010664 9 H -0.042149 -0.010010 0.610840 -0.042604 10 H -0.053930 0.010664 -0.042604 0.598388 Mulliken charges: 1 1 C -0.059723 2 C -0.187468 3 S -0.193380 4 H 0.099069 5 H 0.134726 6 H 0.145289 7 O -0.421977 8 H 0.260746 9 H 0.110366 10 H 0.112352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162995 2 C 0.092547 3 S -0.094312 7 O -0.161230 APT charges: 1 1 C 0.438008 2 C 0.141045 3 S -0.147017 4 H 0.026499 5 H -0.013817 6 H -0.029508 7 O -0.598382 8 H 0.265041 9 H -0.050186 10 H -0.031682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356139 2 C 0.097720 3 S -0.120518 7 O -0.333341 Electronic spatial extent (au): = 444.3456 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2600 Y= 0.8455 Z= -0.0212 Tot= 0.8848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9775 YY= -29.6693 ZZ= -32.8675 XY= 3.2433 XZ= 1.9606 YZ= 0.4593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8061 YY= 4.5021 ZZ= 1.3040 XY= 3.2433 XZ= 1.9606 YZ= 0.4593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5357 YYY= -5.8148 ZZZ= -1.8991 XYY= 0.7101 XXY= 2.9591 XXZ= 1.6272 XZZ= 1.4547 YZZ= 0.0173 YYZ= -0.3607 XYZ= -3.6467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5680 YYYY= -123.5063 ZZZZ= -65.5020 XXXY= 19.2167 XXXZ= -1.0739 YYYX= -5.8563 YYYZ= 2.4176 ZZZX= 2.1051 ZZZY= 1.2770 XXYY= -86.7915 XXZZ= -78.9180 YYZZ= -33.8982 XXYZ= 0.7003 YYXZ= 1.9790 ZZXY= -0.3113 N-N= 1.670665253102D+02 E-N=-1.644010163618D+03 KE= 5.521079043251D+02 Exact polarizability: 58.105 3.471 50.934 0.413 -0.524 44.542 Approx polarizability: 76.395 6.017 75.693 -1.754 1.074 66.646 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 -0.000001648 -0.000006436 0.000006479 2 6 0.000001026 -0.000009424 -0.000002618 3 16 -0.000026922 0.000014313 -0.000002406 4 1 0.000001450 0.000000133 0.000004659 5 1 0.000000382 -0.000000642 -0.000000420 6 1 0.000001332 -0.000000692 0.000000176 7 8 0.000022331 0.000005267 -0.000008455 8 1 0.000004707 0.000000359 -0.000001407 9 1 -0.000001721 -0.000002805 0.000000500 10 1 -0.000000938 -0.000000075 0.000003493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026922 RMS 0.000007728 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 167.0287310589 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000086 -0.000132 0.000086 Rot= 1.000000 0.000040 0.000009 -0.000019 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) = -553.314778899 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.28486623D+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=83404586. 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= 4.23D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85483 -19.13154 -10.22912 -10.21275 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90155 -5.89521 -1.03393 -0.80437 Alpha occ. eigenvalues -- -0.71204 -0.61815 -0.52562 -0.47287 -0.46446 Alpha occ. eigenvalues -- -0.42396 -0.39020 -0.36001 -0.33197 -0.29417 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01130 0.00041 0.01818 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04043 0.06381 0.06833 0.07141 0.08746 Alpha virt. eigenvalues -- 0.09991 0.10389 0.12723 0.13992 0.15784 Alpha virt. eigenvalues -- 0.16364 0.16859 0.18925 0.20680 0.22169 Alpha virt. eigenvalues -- 0.24055 0.24804 0.25883 0.27509 0.29666 Alpha virt. eigenvalues -- 0.31036 0.31945 0.33485 0.35858 0.37020 Alpha virt. eigenvalues -- 0.40800 0.42183 0.43530 0.45175 0.49257 Alpha virt. eigenvalues -- 0.50509 0.53400 0.55278 0.58170 0.60576 Alpha virt. eigenvalues -- 0.63177 0.64243 0.66641 0.69528 0.70339 Alpha virt. eigenvalues -- 0.76206 0.78381 0.81890 0.85733 0.89459 Alpha virt. eigenvalues -- 0.94317 0.97416 1.01822 1.05521 1.06152 Alpha virt. eigenvalues -- 1.10690 1.15970 1.22421 1.24549 1.30303 Alpha virt. eigenvalues -- 1.31065 1.37253 1.43786 1.47464 1.51615 Alpha virt. eigenvalues -- 1.52235 1.60401 1.66683 1.69727 1.73428 Alpha virt. eigenvalues -- 1.74423 1.78176 1.80969 1.86430 1.92443 Alpha virt. eigenvalues -- 1.98538 2.02452 2.05975 2.11444 2.13387 Alpha virt. eigenvalues -- 2.17037 2.20001 2.22816 2.24808 2.26361 Alpha virt. eigenvalues -- 2.30523 2.31820 2.33572 2.39392 2.42961 Alpha virt. eigenvalues -- 2.46363 2.53120 2.61187 2.70580 2.72323 Alpha virt. eigenvalues -- 2.75045 2.77422 2.79691 2.95681 3.13581 Alpha virt. eigenvalues -- 3.21358 3.24955 3.29777 3.34486 3.38996 Alpha virt. eigenvalues -- 3.41894 3.46782 3.50993 3.53810 3.55001 Alpha virt. eigenvalues -- 3.74888 3.90298 4.18940 4.21307 4.39568 Alpha virt. eigenvalues -- 5.04228 5.39106 5.74928 6.87494 6.97219 Alpha virt. eigenvalues -- 7.02100 7.14937 7.31271 7.90538 17.32892 Alpha virt. eigenvalues -- 17.37596 17.55471 23.84430 23.93181 49.93412 Alpha virt. eigenvalues -- 189.06432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958215 0.210665 -0.002557 -0.024281 -0.057694 -0.022289 2 C 0.210665 5.162874 0.075394 0.012817 0.419272 0.396551 3 S -0.002557 0.075394 15.908315 0.283810 -0.034435 -0.040226 4 H -0.024281 0.012817 0.283810 0.634366 0.004504 -0.010754 5 H -0.057694 0.419272 -0.034435 0.004504 0.558185 -0.027743 6 H -0.022289 0.396551 -0.040226 -0.010754 -0.027743 0.564756 7 O 0.188223 0.006312 -0.029848 0.001136 0.007130 -0.005704 8 H -0.010017 -0.028769 0.031250 -0.000161 0.000395 0.000145 9 H 0.407627 -0.022758 -0.013869 0.000040 -0.004247 0.006783 10 H 0.413502 -0.046530 0.015239 -0.000213 -0.000044 -0.006876 7 8 9 10 1 C 0.188223 -0.010017 0.407627 0.413502 2 C 0.006312 -0.028769 -0.022758 -0.046530 3 S -0.029848 0.031250 -0.013869 0.015239 4 H 0.001136 -0.000161 0.000040 -0.000213 5 H 0.007130 0.000395 -0.004247 -0.000044 6 H -0.005704 0.000145 0.006783 -0.006876 7 O 8.076788 0.273885 -0.041987 -0.053943 8 H 0.273885 0.472106 -0.010105 0.010678 9 H -0.041987 -0.010105 0.610513 -0.042541 10 H -0.053943 0.010678 -0.042541 0.598353 Mulliken charges: 1 1 C -0.061393 2 C -0.185829 3 S -0.193073 4 H 0.098735 5 H 0.134678 6 H 0.145357 7 O -0.421991 8 H 0.260594 9 H 0.110545 10 H 0.112376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161527 2 C 0.094207 3 S -0.094338 7 O -0.161397 APT charges: 1 1 C 0.438225 2 C 0.140843 3 S -0.146986 4 H 0.026445 5 H -0.013741 6 H -0.029521 7 O -0.598085 8 H 0.264592 9 H -0.049935 10 H -0.031837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356454 2 C 0.097581 3 S -0.120541 7 O -0.333494 Electronic spatial extent (au): = 444.7130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2519 Y= 0.8350 Z= -0.0133 Tot= 0.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9922 YY= -29.6377 ZZ= -32.8910 XY= 3.2227 XZ= 1.9597 YZ= 0.4548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8185 YY= 4.5359 ZZ= 1.2826 XY= 3.2227 XZ= 1.9597 YZ= 0.4548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5038 YYY= -5.8508 ZZZ= -1.9038 XYY= 0.7365 XXY= 2.9569 XXZ= 1.6781 XZZ= 1.4909 YZZ= 0.0264 YYZ= -0.3558 XYZ= -3.6534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3112 YYYY= -123.2417 ZZZZ= -65.5753 XXXY= 19.2512 XXXZ= -1.0608 YYYX= -5.8289 YYYZ= 2.4019 ZZZX= 2.1446 ZZZY= 1.2546 XXYY= -86.7778 XXZZ= -79.0813 YYZZ= -33.8862 XXYZ= 0.6771 YYXZ= 2.0043 ZZXY= -0.3079 N-N= 1.670287310589D+02 E-N=-1.643934713668D+03 KE= 5.521076912965D+02 Exact polarizability: 58.109 3.469 50.933 0.410 -0.529 44.556 Approx polarizability: 76.393 6.007 75.709 -1.767 1.067 66.640 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 0.000002116 0.000005389 -0.000005050 2 6 -0.000000869 0.000010267 0.000002987 3 16 0.000027936 -0.000019187 -0.000006391 4 1 -0.000002092 0.000005914 -0.000002172 5 1 -0.000000172 0.000000269 0.000001559 6 1 0.000000119 0.000002256 0.000000680 7 8 -0.000025346 -0.000007075 0.000010698 8 1 -0.000002281 0.000002521 -0.000001680 9 1 0.000000448 0.000000682 -0.000000381 10 1 0.000000141 -0.000001036 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027936 RMS 0.000008639 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 167.0384948319 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000157 0.000051 -0.000167 Rot= 1.000000 -0.000069 0.000007 0.000033 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) = -553.314778851 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 0.28268031D+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=83404586. 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= 4.24D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85490 -19.13142 -10.22908 -10.21280 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90162 -5.89528 -1.03386 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61816 -0.52552 -0.47286 -0.46449 Alpha occ. eigenvalues -- -0.42400 -0.39023 -0.35995 -0.33199 -0.29404 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01136 0.00040 0.01817 0.02816 0.03418 Alpha virt. eigenvalues -- 0.04035 0.06392 0.06833 0.07141 0.08737 Alpha virt. eigenvalues -- 0.10000 0.10387 0.12712 0.13974 0.15831 Alpha virt. eigenvalues -- 0.16373 0.16885 0.18916 0.20701 0.22174 Alpha virt. eigenvalues -- 0.24059 0.24799 0.25872 0.27506 0.29659 Alpha virt. eigenvalues -- 0.31023 0.31945 0.33475 0.35813 0.37019 Alpha virt. eigenvalues -- 0.40817 0.42214 0.43508 0.45172 0.49270 Alpha virt. eigenvalues -- 0.50501 0.53400 0.55281 0.58196 0.60569 Alpha virt. eigenvalues -- 0.63170 0.64252 0.66658 0.69512 0.70319 Alpha virt. eigenvalues -- 0.76185 0.78387 0.81883 0.85747 0.89488 Alpha virt. eigenvalues -- 0.94285 0.97409 1.01839 1.05518 1.06144 Alpha virt. eigenvalues -- 1.10690 1.16000 1.22383 1.24508 1.30295 Alpha virt. eigenvalues -- 1.31069 1.37299 1.43828 1.47492 1.51574 Alpha virt. eigenvalues -- 1.52290 1.60390 1.66661 1.69700 1.73442 Alpha virt. eigenvalues -- 1.74428 1.78166 1.80960 1.86417 1.92395 Alpha virt. eigenvalues -- 1.98466 2.02450 2.06057 2.11442 2.13446 Alpha virt. eigenvalues -- 2.17081 2.19959 2.22850 2.24798 2.26373 Alpha virt. eigenvalues -- 2.30512 2.31855 2.33556 2.39378 2.42944 Alpha virt. eigenvalues -- 2.46365 2.53144 2.61195 2.70572 2.72322 Alpha virt. eigenvalues -- 2.75011 2.77460 2.79735 2.95713 3.13579 Alpha virt. eigenvalues -- 3.21369 3.24944 3.29797 3.34511 3.38971 Alpha virt. eigenvalues -- 3.41854 3.46799 3.50986 3.53795 3.55007 Alpha virt. eigenvalues -- 3.74865 3.90303 4.18944 4.21305 4.39567 Alpha virt. eigenvalues -- 5.04217 5.39156 5.74924 6.87501 6.97257 Alpha virt. eigenvalues -- 7.02104 7.14954 7.31284 7.90543 17.32892 Alpha virt. eigenvalues -- 17.37595 17.55470 23.84427 23.93196 49.93422 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964309 0.207040 -0.004942 -0.024184 -0.059039 -0.022205 2 C 0.207040 5.163889 0.077055 0.013062 0.420515 0.396852 3 S -0.004942 0.077055 15.909143 0.283753 -0.034416 -0.040086 4 H -0.024184 0.013062 0.283753 0.634108 0.004465 -0.010852 5 H -0.059039 0.420515 -0.034416 0.004465 0.558207 -0.027783 6 H -0.022205 0.396852 -0.040086 -0.010852 -0.027783 0.564528 7 O 0.188517 0.006597 -0.030004 0.000993 0.007115 -0.005784 8 H -0.010717 -0.028242 0.031481 -0.000245 0.000399 0.000130 9 H 0.406945 -0.022110 -0.013854 0.000034 -0.004226 0.006778 10 H 0.413037 -0.046035 0.015297 -0.000218 -0.000010 -0.006918 7 8 9 10 1 C 0.188517 -0.010717 0.406945 0.413037 2 C 0.006597 -0.028242 -0.022110 -0.046035 3 S -0.030004 0.031481 -0.013854 0.015297 4 H 0.000993 -0.000245 0.000034 -0.000218 5 H 0.007115 0.000399 -0.004226 -0.000010 6 H -0.005784 0.000130 0.006778 -0.006918 7 O 8.076603 0.273968 -0.042164 -0.053985 8 H 0.273968 0.471842 -0.010006 0.010669 9 H -0.042164 -0.010006 0.610810 -0.042605 10 H -0.053985 0.010669 -0.042605 0.598414 Mulliken charges: 1 1 C -0.058761 2 C -0.188623 3 S -0.193427 4 H 0.099083 5 H 0.134774 6 H 0.145340 7 O -0.421856 8 H 0.260719 9 H 0.110397 10 H 0.112354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163990 2 C 0.091492 3 S -0.094344 7 O -0.161138 APT charges: 1 1 C 0.438066 2 C 0.141219 3 S -0.147111 4 H 0.026413 5 H -0.013938 6 H -0.029422 7 O -0.598321 8 H 0.264953 9 H -0.050115 10 H -0.031743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356207 2 C 0.097859 3 S -0.120698 7 O -0.333368 Electronic spatial extent (au): = 444.6187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2628 Y= 0.8419 Z= -0.0250 Tot= 0.8823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9859 YY= -29.6701 ZZ= -32.8647 XY= 3.2448 XZ= 1.9693 YZ= 0.4654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5035 ZZ= 1.3089 XY= 3.2448 XZ= 1.9693 YZ= 0.4654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5015 YYY= -5.8120 ZZZ= -1.8986 XYY= 0.7368 XXY= 2.9396 XXZ= 1.6192 XZZ= 1.4429 YZZ= 0.0154 YYZ= -0.3710 XYZ= -3.6442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1052 YYYY= -123.3395 ZZZZ= -65.5405 XXXY= 19.3271 XXXZ= -0.9938 YYYX= -5.8475 YYYZ= 2.4236 ZZZX= 2.1280 ZZZY= 1.2761 XXYY= -86.8171 XXZZ= -78.9983 YYZZ= -33.8939 XXYZ= 0.7136 YYXZ= 1.9828 ZZXY= -0.2891 N-N= 1.670384948319D+02 E-N=-1.643953985197D+03 KE= 5.521076868413D+02 Exact polarizability: 58.116 3.471 50.928 0.410 -0.521 44.541 Approx polarizability: 76.404 6.027 75.674 -1.752 1.077 66.644 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 0.000003081 0.000002941 -0.000005368 2 6 -0.000003326 0.000010010 0.000011650 3 16 0.000009833 -0.000007845 -0.000027827 4 1 0.000009934 0.000000896 0.000015066 5 1 -0.000000379 -0.000000648 0.000003699 6 1 -0.000000006 0.000003949 0.000001892 7 8 -0.000025295 -0.000011329 -0.000000938 8 1 0.000004875 0.000002817 0.000002688 9 1 0.000001182 0.000000056 -0.000000142 10 1 0.000000101 -0.000000847 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027827 RMS 0.000008939 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 167.0565934318 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000157 -0.000051 0.000167 Rot= 1.000000 0.000069 -0.000007 -0.000033 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) = -553.314778811 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 0.28518239D+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=83404586. 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= 4.23D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85483 -19.13153 -10.22912 -10.21275 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90155 -5.89521 -1.03394 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61813 -0.52562 -0.47291 -0.46447 Alpha occ. eigenvalues -- -0.42392 -0.39025 -0.35999 -0.33197 -0.29416 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01127 0.00038 0.01819 0.02816 0.03428 Alpha virt. eigenvalues -- 0.04044 0.06376 0.06832 0.07140 0.08746 Alpha virt. eigenvalues -- 0.09986 0.10389 0.12729 0.13996 0.15761 Alpha virt. eigenvalues -- 0.16360 0.16864 0.18932 0.20685 0.22169 Alpha virt. eigenvalues -- 0.24044 0.24805 0.25885 0.27512 0.29669 Alpha virt. eigenvalues -- 0.31037 0.31945 0.33482 0.35874 0.37017 Alpha virt. eigenvalues -- 0.40815 0.42175 0.43535 0.45173 0.49259 Alpha virt. eigenvalues -- 0.50507 0.53393 0.55267 0.58178 0.60572 Alpha virt. eigenvalues -- 0.63173 0.64244 0.66631 0.69534 0.70335 Alpha virt. eigenvalues -- 0.76213 0.78389 0.81904 0.85711 0.89462 Alpha virt. eigenvalues -- 0.94349 0.97421 1.01810 1.05502 1.06138 Alpha virt. eigenvalues -- 1.10698 1.15961 1.22431 1.24558 1.30304 Alpha virt. eigenvalues -- 1.31078 1.37260 1.43782 1.47459 1.51664 Alpha virt. eigenvalues -- 1.52197 1.60414 1.66700 1.69732 1.73444 Alpha virt. eigenvalues -- 1.74417 1.78167 1.80956 1.86428 1.92433 Alpha virt. eigenvalues -- 1.98576 2.02472 2.05956 2.11425 2.13360 Alpha virt. eigenvalues -- 2.17041 2.19995 2.22823 2.24803 2.26359 Alpha virt. eigenvalues -- 2.30531 2.31827 2.33594 2.39381 2.42979 Alpha virt. eigenvalues -- 2.46333 2.53116 2.61211 2.70582 2.72337 Alpha virt. eigenvalues -- 2.75043 2.77438 2.79667 2.95670 3.13561 Alpha virt. eigenvalues -- 3.21360 3.24959 3.29786 3.34498 3.38994 Alpha virt. eigenvalues -- 3.41889 3.46776 3.50964 3.53829 3.55005 Alpha virt. eigenvalues -- 3.74929 3.90284 4.18913 4.21338 4.39566 Alpha virt. eigenvalues -- 5.04232 5.39105 5.74926 6.87493 6.97222 Alpha virt. eigenvalues -- 7.02099 7.14931 7.31268 7.90544 17.32891 Alpha virt. eigenvalues -- 17.37592 17.55470 23.84432 23.93182 49.93414 Alpha virt. eigenvalues -- 189.06441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956004 0.212304 -0.001827 -0.024304 -0.057249 -0.022426 2 C 0.212304 5.162397 0.074797 0.012612 0.418759 0.396576 3 S -0.001827 0.074797 15.907997 0.283900 -0.034320 -0.040314 4 H -0.024304 0.012612 0.283900 0.634371 0.004517 -0.010715 5 H -0.057249 0.418759 -0.034320 0.004517 0.558173 -0.027745 6 H -0.022426 0.396576 -0.040314 -0.010715 -0.027745 0.564891 7 O 0.188028 0.006239 -0.029978 0.001214 0.007138 -0.005628 8 H -0.009720 -0.029244 0.031362 -0.000150 0.000397 0.000158 9 H 0.407797 -0.022955 -0.013823 0.000043 -0.004283 0.006787 10 H 0.413742 -0.046805 0.015234 -0.000211 -0.000017 -0.006889 7 8 9 10 1 C 0.188028 -0.009720 0.407797 0.413742 2 C 0.006239 -0.029244 -0.022955 -0.046805 3 S -0.029978 0.031362 -0.013823 0.015234 4 H 0.001214 -0.000150 0.000043 -0.000211 5 H 0.007138 0.000397 -0.004283 -0.000017 6 H -0.005628 0.000158 0.006787 -0.006889 7 O 8.076982 0.273974 -0.041973 -0.053888 8 H 0.273974 0.472038 -0.010109 0.010672 9 H -0.041973 -0.010109 0.610543 -0.042539 10 H -0.053888 0.010672 -0.042539 0.598327 Mulliken charges: 1 1 C -0.062350 2 C -0.184680 3 S -0.193030 4 H 0.098723 5 H 0.134630 6 H 0.145305 7 O -0.422108 8 H 0.260621 9 H 0.110513 10 H 0.112374 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160537 2 C 0.095255 3 S -0.094306 7 O -0.161486 APT charges: 1 1 C 0.438168 2 C 0.140665 3 S -0.146900 4 H 0.026541 5 H -0.013621 6 H -0.029608 7 O -0.598140 8 H 0.264677 9 H -0.050005 10 H -0.031776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356387 2 C 0.097436 3 S -0.120360 7 O -0.333464 Electronic spatial extent (au): = 444.4401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2491 Y= 0.8387 Z= -0.0095 Tot= 0.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9836 YY= -29.6370 ZZ= -32.8938 XY= 3.2212 XZ= 1.9511 YZ= 0.4486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8121 YY= 4.5345 ZZ= 1.2777 XY= 3.2212 XZ= 1.9511 YZ= 0.4486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5377 YYY= -5.8535 ZZZ= -1.9043 XYY= 0.7100 XXY= 2.9766 XXZ= 1.6859 XZZ= 1.5028 YZZ= 0.0282 YYZ= -0.3455 XYZ= -3.6557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7723 YYYY= -123.4091 ZZZZ= -65.5372 XXXY= 19.1409 XXXZ= -1.1404 YYYX= -5.8378 YYYZ= 2.3958 ZZZX= 2.1217 ZZZY= 1.2554 XXYY= -86.7526 XXZZ= -79.0009 YYZZ= -33.8906 XXYZ= 0.6636 YYXZ= 2.0004 ZZXY= -0.3301 N-N= 1.670565934318D+02 E-N=-1.643990515263D+03 KE= 5.521078610049D+02 Exact polarizability: 58.099 3.470 50.939 0.413 -0.532 44.558 Approx polarizability: 76.384 5.997 75.728 -1.769 1.065 66.643 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 -0.000003330 -0.000003366 0.000006816 2 6 0.000003194 -0.000008111 -0.000012168 3 16 -0.000006188 -0.000008194 0.000007334 4 1 -0.000013001 0.000015964 -0.000000601 5 1 0.000000934 -0.000000169 -0.000002816 6 1 0.000001706 -0.000002463 -0.000000353 7 8 0.000018396 0.000004498 0.000005094 8 1 0.000001444 0.000003550 -0.000007931 9 1 -0.000002557 -0.000002075 0.000000840 10 1 -0.000000596 0.000000366 0.000003784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018396 RMS 0.000006789 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 167.0134229504 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000039 0.000089 -0.000007 Rot= 1.000000 -0.000011 -0.000033 -0.000001 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) = -553.314778510 A.U. after 7 cycles NFock= 7 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 0.28466523D+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=83404586. 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= 4.24D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13149 -10.22913 -10.21279 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03389 -0.80432 Alpha occ. eigenvalues -- -0.71207 -0.61814 -0.52553 -0.47284 -0.46445 Alpha occ. eigenvalues -- -0.42396 -0.39026 -0.35998 -0.33195 -0.29410 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01132 0.00039 0.01817 0.02815 0.03425 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06831 0.07143 0.08742 Alpha virt. eigenvalues -- 0.09989 0.10389 0.12722 0.13980 0.15795 Alpha virt. eigenvalues -- 0.16363 0.16883 0.18926 0.20697 0.22176 Alpha virt. eigenvalues -- 0.24043 0.24800 0.25873 0.27510 0.29659 Alpha virt. eigenvalues -- 0.31029 0.31945 0.33487 0.35845 0.37018 Alpha virt. eigenvalues -- 0.40819 0.42198 0.43527 0.45174 0.49259 Alpha virt. eigenvalues -- 0.50486 0.53387 0.55273 0.58182 0.60574 Alpha virt. eigenvalues -- 0.63161 0.64236 0.66635 0.69525 0.70336 Alpha virt. eigenvalues -- 0.76200 0.78394 0.81899 0.85702 0.89458 Alpha virt. eigenvalues -- 0.94323 0.97419 1.01804 1.05484 1.06135 Alpha virt. eigenvalues -- 1.10695 1.15970 1.22442 1.24518 1.30298 Alpha virt. eigenvalues -- 1.31087 1.37273 1.43814 1.47484 1.51609 Alpha virt. eigenvalues -- 1.52254 1.60389 1.66695 1.69721 1.73436 Alpha virt. eigenvalues -- 1.74419 1.78118 1.80957 1.86429 1.92422 Alpha virt. eigenvalues -- 1.98527 2.02432 2.06006 2.11451 2.13377 Alpha virt. eigenvalues -- 2.17047 2.19957 2.22825 2.24805 2.26356 Alpha virt. eigenvalues -- 2.30534 2.31835 2.33569 2.39374 2.42937 Alpha virt. eigenvalues -- 2.46311 2.53143 2.61180 2.70562 2.72318 Alpha virt. eigenvalues -- 2.75012 2.77446 2.79683 2.95673 3.13527 Alpha virt. eigenvalues -- 3.21369 3.24932 3.29789 3.34491 3.38989 Alpha virt. eigenvalues -- 3.41872 3.46805 3.50948 3.53821 3.55016 Alpha virt. eigenvalues -- 3.74923 3.90288 4.18915 4.21348 4.39525 Alpha virt. eigenvalues -- 5.04212 5.39124 5.74925 6.87488 6.97236 Alpha virt. eigenvalues -- 7.02098 7.14943 7.31268 7.90522 17.32888 Alpha virt. eigenvalues -- 17.37592 17.55451 23.84419 23.93174 49.93413 Alpha virt. eigenvalues -- 189.06412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960623 0.209656 -0.003506 -0.024206 -0.058179 -0.022292 2 C 0.209656 5.162956 0.076063 0.012692 0.419559 0.396691 3 S -0.003506 0.076063 15.908421 0.283972 -0.034314 -0.040310 4 H -0.024206 0.012692 0.283972 0.634146 0.004488 -0.010781 5 H -0.058179 0.419559 -0.034314 0.004488 0.558249 -0.027757 6 H -0.022292 0.396691 -0.040310 -0.010781 -0.027757 0.564835 7 O 0.188051 0.006525 -0.029646 0.001090 0.007126 -0.005670 8 H -0.010103 -0.028779 0.031209 -0.000209 0.000393 0.000136 9 H 0.407224 -0.022433 -0.013757 0.000034 -0.004292 0.006786 10 H 0.413400 -0.046445 0.015261 -0.000214 0.000004 -0.006945 7 8 9 10 1 C 0.188051 -0.010103 0.407224 0.413400 2 C 0.006525 -0.028779 -0.022433 -0.046445 3 S -0.029646 0.031209 -0.013757 0.015261 4 H 0.001090 -0.000209 0.000034 -0.000214 5 H 0.007126 0.000393 -0.004292 0.000004 6 H -0.005670 0.000136 0.006786 -0.006945 7 O 8.076704 0.274058 -0.042151 -0.053950 8 H 0.274058 0.471773 -0.010038 0.010659 9 H -0.042151 -0.010038 0.610822 -0.042575 10 H -0.053950 0.010659 -0.042575 0.598416 Mulliken charges: 1 1 C -0.060668 2 C -0.186485 3 S -0.193394 4 H 0.098988 5 H 0.134721 6 H 0.145307 7 O -0.422137 8 H 0.260901 9 H 0.110380 10 H 0.112387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162099 2 C 0.093543 3 S -0.094406 7 O -0.161236 APT charges: 1 1 C 0.438342 2 C 0.141008 3 S -0.147032 4 H 0.026471 5 H -0.013805 6 H -0.029625 7 O -0.598230 8 H 0.264830 9 H -0.050204 10 H -0.031756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356383 2 C 0.097578 3 S -0.120561 7 O -0.333400 Electronic spatial extent (au): = 444.8021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2553 Y= 0.8414 Z= -0.0169 Tot= 0.8795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9827 YY= -29.6606 ZZ= -32.8735 XY= 3.2335 XZ= 1.9644 YZ= 0.4540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8105 YY= 4.5117 ZZ= 1.2988 XY= 3.2335 XZ= 1.9644 YZ= 0.4540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5072 YYY= -5.8353 ZZZ= -1.9001 XYY= 0.7343 XXY= 2.9483 XXZ= 1.6407 XZZ= 1.4693 YZZ= 0.0187 YYZ= -0.3493 XYZ= -3.6624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3467 YYYY= -123.4231 ZZZZ= -65.4878 XXXY= 19.2625 XXXZ= -1.0708 YYYX= -5.8553 YYYZ= 2.3935 ZZZX= 2.1213 ZZZY= 1.2666 XXYY= -86.8564 XXZZ= -79.0349 YYZZ= -33.8787 XXYZ= 0.6861 YYXZ= 1.9989 ZZXY= -0.3063 N-N= 1.670134229504D+02 E-N=-1.643903581842D+03 KE= 5.521071000591D+02 Exact polarizability: 58.118 3.474 50.938 0.414 -0.527 44.547 Approx polarizability: 76.402 6.021 75.694 -1.753 1.069 66.643 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 -0.000051085 -0.000010575 0.000053005 2 6 0.000011900 0.000005947 -0.000052678 3 16 0.000118863 0.000004344 0.000034972 4 1 0.000007918 -0.000006107 0.000007046 5 1 -0.000000956 0.000002167 -0.000011676 6 1 0.000006830 -0.000006954 -0.000003512 7 8 -0.000070448 0.000021633 -0.000037070 8 1 -0.000006923 0.000001008 -0.000010819 9 1 -0.000014921 -0.000009870 0.000002897 10 1 -0.000001177 -0.000001592 0.000017836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118863 RMS 0.000032595 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 167.0818655683 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000039 -0.000089 0.000007 Rot= 1.000000 0.000011 0.000033 0.000001 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) = -553.314778528 A.U. after 7 cycles NFock= 7 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 0.28322968D+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=83404586. 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= 4.23D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85486 -19.13146 -10.22908 -10.21276 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89524 -1.03391 -0.80442 Alpha occ. eigenvalues -- -0.71203 -0.61815 -0.52560 -0.47293 -0.46450 Alpha occ. eigenvalues -- -0.42396 -0.39022 -0.35996 -0.33201 -0.29410 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01131 0.00040 0.01819 0.02818 0.03421 Alpha virt. eigenvalues -- 0.04039 0.06383 0.06834 0.07137 0.08741 Alpha virt. eigenvalues -- 0.09997 0.10387 0.12720 0.13991 0.15797 Alpha virt. eigenvalues -- 0.16371 0.16864 0.18923 0.20689 0.22167 Alpha virt. eigenvalues -- 0.24060 0.24803 0.25883 0.27508 0.29668 Alpha virt. eigenvalues -- 0.31031 0.31945 0.33470 0.35842 0.37018 Alpha virt. eigenvalues -- 0.40812 0.42191 0.43516 0.45171 0.49270 Alpha virt. eigenvalues -- 0.50522 0.53406 0.55276 0.58193 0.60567 Alpha virt. eigenvalues -- 0.63182 0.64260 0.66655 0.69521 0.70318 Alpha virt. eigenvalues -- 0.76199 0.78383 0.81887 0.85756 0.89492 Alpha virt. eigenvalues -- 0.94311 0.97412 1.01845 1.05536 1.06147 Alpha virt. eigenvalues -- 1.10694 1.15991 1.22371 1.24548 1.30301 Alpha virt. eigenvalues -- 1.31059 1.37286 1.43796 1.47469 1.51630 Alpha virt. eigenvalues -- 1.52232 1.60415 1.66665 1.69711 1.73451 Alpha virt. eigenvalues -- 1.74425 1.78215 1.80959 1.86417 1.92406 Alpha virt. eigenvalues -- 1.98516 2.02492 2.06007 2.11416 2.13428 Alpha virt. eigenvalues -- 2.17074 2.19996 2.22848 2.24796 2.26378 Alpha virt. eigenvalues -- 2.30509 2.31847 2.33582 2.39384 2.42987 Alpha virt. eigenvalues -- 2.46386 2.53116 2.61226 2.70592 2.72343 Alpha virt. eigenvalues -- 2.75044 2.77453 2.79718 2.95712 3.13612 Alpha virt. eigenvalues -- 3.21361 3.24970 3.29794 3.34519 3.38977 Alpha virt. eigenvalues -- 3.41872 3.46770 3.51002 3.53804 3.54996 Alpha virt. eigenvalues -- 3.74870 3.90298 4.18941 4.21295 4.39608 Alpha virt. eigenvalues -- 5.04237 5.39137 5.74927 6.87507 6.97243 Alpha virt. eigenvalues -- 7.02106 7.14942 7.31284 7.90566 17.32895 Alpha virt. eigenvalues -- 17.37596 17.55490 23.84440 23.93203 49.93424 Alpha virt. eigenvalues -- 189.06467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959515 0.209867 -0.003242 -0.024295 -0.058097 -0.022353 2 C 0.209867 5.163146 0.075770 0.012999 0.419702 0.396754 3 S -0.003242 0.075770 15.908706 0.283681 -0.034423 -0.040088 4 H -0.024295 0.012999 0.283681 0.634337 0.004494 -0.010787 5 H -0.058097 0.419702 -0.034423 0.004494 0.558127 -0.027768 6 H -0.022353 0.396754 -0.040088 -0.010787 -0.027768 0.564576 7 O 0.188478 0.006321 -0.030333 0.001116 0.007127 -0.005743 8 H -0.010327 -0.028712 0.031634 -0.000185 0.000403 0.000153 9 H 0.407520 -0.022634 -0.013920 0.000043 -0.004217 0.006778 10 H 0.413383 -0.046397 0.015269 -0.000215 -0.000032 -0.006862 7 8 9 10 1 C 0.188478 -0.010327 0.407520 0.413383 2 C 0.006321 -0.028712 -0.022634 -0.046397 3 S -0.030333 0.031634 -0.013920 0.015269 4 H 0.001116 -0.000185 0.000043 -0.000215 5 H 0.007127 0.000403 -0.004217 -0.000032 6 H -0.005743 0.000153 0.006778 -0.006862 7 O 8.076886 0.273885 -0.041986 -0.053923 8 H 0.273885 0.472108 -0.010077 0.010682 9 H -0.041986 -0.010077 0.610531 -0.042569 10 H -0.053923 0.010682 -0.042569 0.598325 Mulliken charges: 1 1 C -0.060448 2 C -0.186815 3 S -0.193053 4 H 0.098813 5 H 0.134684 6 H 0.145340 7 O -0.421828 8 H 0.260436 9 H 0.110531 10 H 0.112341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162424 2 C 0.093208 3 S -0.094240 7 O -0.161392 APT charges: 1 1 C 0.437895 2 C 0.140879 3 S -0.146967 4 H 0.026468 5 H -0.013753 6 H -0.029405 7 O -0.598237 8 H 0.264801 9 H -0.049918 10 H -0.031764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356212 2 C 0.097722 3 S -0.120498 7 O -0.333436 Electronic spatial extent (au): = 444.2566 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2566 Y= 0.8391 Z= -0.0176 Tot= 0.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9870 YY= -29.6464 ZZ= -32.8849 XY= 3.2326 XZ= 1.9559 YZ= 0.4602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8142 YY= 4.5263 ZZ= 1.2878 XY= 3.2326 XZ= 1.9559 YZ= 0.4602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5324 YYY= -5.8304 ZZZ= -1.9028 XYY= 0.7122 XXY= 2.9677 XXZ= 1.6646 XZZ= 1.4763 YZZ= 0.0249 YYZ= -0.3673 XYZ= -3.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5328 YYYY= -123.3249 ZZZZ= -65.5897 XXXY= 19.2058 XXXZ= -1.0640 YYYX= -5.8298 YYYZ= 2.4261 ZZZX= 2.1283 ZZZY= 1.2651 XXYY= -86.7131 XXZZ= -78.9643 YYZZ= -33.9056 XXYZ= 0.6914 YYXZ= 1.9844 ZZXY= -0.3129 N-N= 1.670818655683D+02 E-N=-1.644041361349D+03 KE= 5.521085000789D+02 Exact polarizability: 58.096 3.466 50.928 0.409 -0.526 44.551 Approx polarizability: 76.386 6.004 75.708 -1.768 1.072 66.643 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 0.000052296 0.000011190 -0.000050266 2 6 -0.000011459 -0.000004297 0.000052309 3 16 -0.000119435 -0.000005375 -0.000038846 4 1 -0.000007399 0.000008459 -0.000009394 5 1 0.000001303 -0.000003644 0.000012433 6 1 -0.000005291 0.000008579 0.000006079 7 8 0.000069311 -0.000022616 0.000038327 8 1 0.000007951 0.000000496 0.000008642 9 1 0.000013589 0.000008113 -0.000005147 10 1 -0.000000866 -0.000000905 -0.000014137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119435 RMS 0.000032659 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 167.0440862500 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000066 -0.000001 -0.000118 Rot= 1.000000 -0.000050 -0.000032 0.000004 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) = -553.314777980 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 0.27781848D+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=83404586. 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= 4.24D+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= 6.24D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.74D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85502 -19.13146 -10.22910 -10.21288 -7.94138 Alpha occ. eigenvalues -- -5.90512 -5.90173 -5.89539 -1.03390 -0.80441 Alpha occ. eigenvalues -- -0.71213 -0.61824 -0.52539 -0.47318 -0.46443 Alpha occ. eigenvalues -- -0.42390 -0.39031 -0.36002 -0.33213 -0.29404 Alpha occ. eigenvalues -- -0.25495 Alpha virt. eigenvalues -- -0.01138 0.00031 0.01816 0.02827 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06379 0.06833 0.07136 0.08735 Alpha virt. eigenvalues -- 0.09991 0.10388 0.12718 0.13966 0.15782 Alpha virt. eigenvalues -- 0.16361 0.16868 0.18927 0.20703 0.22178 Alpha virt. eigenvalues -- 0.24036 0.24787 0.25891 0.27488 0.29664 Alpha virt. eigenvalues -- 0.31031 0.31936 0.33462 0.35848 0.37032 Alpha virt. eigenvalues -- 0.40777 0.42174 0.43522 0.45172 0.49251 Alpha virt. eigenvalues -- 0.50504 0.53393 0.55261 0.58180 0.60567 Alpha virt. eigenvalues -- 0.63177 0.64296 0.66656 0.69508 0.70295 Alpha virt. eigenvalues -- 0.76187 0.78391 0.81884 0.85756 0.89471 Alpha virt. eigenvalues -- 0.94301 0.97357 1.01846 1.05489 1.06165 Alpha virt. eigenvalues -- 1.10700 1.16000 1.22381 1.24456 1.30298 Alpha virt. eigenvalues -- 1.31071 1.37363 1.43876 1.47455 1.51568 Alpha virt. eigenvalues -- 1.52229 1.60372 1.66702 1.69644 1.73494 Alpha virt. eigenvalues -- 1.74417 1.78131 1.80909 1.86375 1.92317 Alpha virt. eigenvalues -- 1.98464 2.02480 2.06129 2.11362 2.13398 Alpha virt. eigenvalues -- 2.17109 2.19998 2.22826 2.24784 2.26386 Alpha virt. eigenvalues -- 2.30508 2.31882 2.33607 2.39344 2.42906 Alpha virt. eigenvalues -- 2.46312 2.53116 2.61222 2.70568 2.72371 Alpha virt. eigenvalues -- 2.75019 2.77390 2.79662 2.95754 3.13553 Alpha virt. eigenvalues -- 3.21433 3.24942 3.29835 3.34500 3.38925 Alpha virt. eigenvalues -- 3.41785 3.46811 3.50958 3.53815 3.55018 Alpha virt. eigenvalues -- 3.74880 3.90301 4.18923 4.21332 4.39547 Alpha virt. eigenvalues -- 5.04189 5.39173 5.74885 6.87487 6.97295 Alpha virt. eigenvalues -- 7.02082 7.14963 7.31288 7.90534 17.32873 Alpha virt. eigenvalues -- 17.37578 17.55459 23.84409 23.93194 49.93413 Alpha virt. eigenvalues -- 189.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960109 0.208117 -0.002077 -0.024294 -0.058044 -0.022345 2 C 0.208117 5.164073 0.075420 0.012966 0.419820 0.396789 3 S -0.002077 0.075420 15.908273 0.283530 -0.034618 -0.040298 4 H -0.024294 0.012966 0.283530 0.634607 0.004511 -0.010762 5 H -0.058044 0.419820 -0.034618 0.004511 0.558160 -0.027778 6 H -0.022345 0.396789 -0.040298 -0.010762 -0.027778 0.564739 7 O 0.188779 0.007147 -0.031269 0.001142 0.007066 -0.005753 8 H -0.010549 -0.028788 0.032179 -0.000138 0.000425 0.000171 9 H 0.406955 -0.021825 -0.014024 0.000043 -0.004257 0.006774 10 H 0.413666 -0.046450 0.015176 -0.000213 -0.000034 -0.006915 7 8 9 10 1 C 0.188779 -0.010549 0.406955 0.413666 2 C 0.007147 -0.028788 -0.021825 -0.046450 3 S -0.031269 0.032179 -0.014024 0.015176 4 H 0.001142 -0.000138 0.000043 -0.000213 5 H 0.007066 0.000425 -0.004257 -0.000034 6 H -0.005753 0.000171 0.006774 -0.006915 7 O 8.077053 0.273405 -0.042239 -0.054034 8 H 0.273405 0.472747 -0.009911 0.010714 9 H -0.042239 -0.009911 0.610869 -0.042746 10 H -0.054034 0.010714 -0.042746 0.598499 Mulliken charges: 1 1 C -0.060318 2 C -0.187269 3 S -0.192293 4 H 0.098607 5 H 0.134750 6 H 0.145378 7 O -0.421298 8 H 0.259744 9 H 0.110361 10 H 0.112338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162381 2 C 0.092859 3 S -0.093686 7 O -0.161554 APT charges: 1 1 C 0.437759 2 C 0.141190 3 S -0.146965 4 H 0.026379 5 H -0.013634 6 H -0.029588 7 O -0.598185 8 H 0.264828 9 H -0.050217 10 H -0.031567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355975 2 C 0.097968 3 S -0.120586 7 O -0.333357 Electronic spatial extent (au): = 444.5723 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2661 Y= 0.8445 Z= -0.0273 Tot= 0.8859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9938 YY= -29.6547 ZZ= -32.8945 XY= 3.2507 XZ= 1.9391 YZ= 0.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8128 YY= 4.5263 ZZ= 1.2865 XY= 3.2507 XZ= 1.9391 YZ= 0.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4953 YYY= -5.8121 ZZZ= -1.8948 XYY= 0.6810 XXY= 3.0104 XXZ= 1.6538 XZZ= 1.4705 YZZ= 0.0351 YYZ= -0.3941 XYZ= -3.6201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9124 YYYY= -123.3922 ZZZZ= -65.5347 XXXY= 19.2490 XXXZ= -1.1016 YYYX= -5.7911 YYYZ= 2.4598 ZZZX= 2.1330 ZZZY= 1.2525 XXYY= -86.8506 XXZZ= -79.0386 YYZZ= -33.8992 XXYZ= 0.7156 YYXZ= 1.9445 ZZXY= -0.3114 N-N= 1.670440862500D+02 E-N=-1.643962186679D+03 KE= 5.521074372288D+02 Exact polarizability: 58.126 3.469 50.927 0.405 -0.513 44.551 Approx polarizability: 76.448 6.003 75.711 -1.770 1.094 66.628 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 -0.000050339 -0.000018600 0.000020932 2 6 -0.000015501 0.000017159 -0.000014306 3 16 0.000095970 0.000000588 0.000004254 4 1 -0.000017921 0.000022647 -0.000020996 5 1 0.000000884 0.000003748 -0.000005007 6 1 0.000002526 -0.000002020 -0.000001002 7 8 -0.000091103 -0.000030230 -0.000054991 8 1 0.000086751 0.000014294 0.000059129 9 1 -0.000008584 -0.000008338 0.000001547 10 1 -0.000002682 0.000000751 0.000010441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095970 RMS 0.000035749 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 167.0508456136 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000066 0.000001 0.000118 Rot= 1.000000 0.000050 0.000032 -0.000004 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) = -553.314777988 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 0.28986940D+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=83404586. 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= 4.23D+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= 6.20D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.85D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 5.00D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85471 -19.13149 -10.22909 -10.21266 -7.94109 Alpha occ. eigenvalues -- -5.90483 -5.90143 -5.89510 -1.03388 -0.80433 Alpha occ. eigenvalues -- -0.71196 -0.61804 -0.52575 -0.47258 -0.46452 Alpha occ. eigenvalues -- -0.42401 -0.39017 -0.35991 -0.33184 -0.29415 Alpha occ. eigenvalues -- -0.25470 Alpha virt. eigenvalues -- -0.01125 0.00047 0.01820 0.02805 0.03422 Alpha virt. eigenvalues -- 0.04039 0.06389 0.06832 0.07145 0.08748 Alpha virt. eigenvalues -- 0.09995 0.10389 0.12725 0.14004 0.15809 Alpha virt. eigenvalues -- 0.16372 0.16880 0.18921 0.20683 0.22164 Alpha virt. eigenvalues -- 0.24067 0.24817 0.25866 0.27531 0.29664 Alpha virt. eigenvalues -- 0.31028 0.31954 0.33495 0.35839 0.37004 Alpha virt. eigenvalues -- 0.40856 0.42215 0.43522 0.45173 0.49277 Alpha virt. eigenvalues -- 0.50504 0.53400 0.55286 0.58193 0.60574 Alpha virt. eigenvalues -- 0.63164 0.64198 0.66634 0.69538 0.70362 Alpha virt. eigenvalues -- 0.76212 0.78385 0.81903 0.85702 0.89477 Alpha virt. eigenvalues -- 0.94332 0.97473 1.01804 1.05531 1.06118 Alpha virt. eigenvalues -- 1.10689 1.15960 1.22429 1.24611 1.30301 Alpha virt. eigenvalues -- 1.31076 1.37197 1.43735 1.47498 1.51673 Alpha virt. eigenvalues -- 1.52259 1.60431 1.66657 1.69787 1.73378 Alpha virt. eigenvalues -- 1.74439 1.78202 1.81008 1.86469 1.92512 Alpha virt. eigenvalues -- 1.98576 2.02442 2.05881 2.11506 2.13409 Alpha virt. eigenvalues -- 2.17012 2.19955 2.22845 2.24816 2.26347 Alpha virt. eigenvalues -- 2.30533 2.31799 2.33543 2.39415 2.43012 Alpha virt. eigenvalues -- 2.46391 2.53143 2.61185 2.70587 2.72288 Alpha virt. eigenvalues -- 2.75037 2.77507 2.79739 2.95617 3.13587 Alpha virt. eigenvalues -- 3.21294 3.24960 3.29749 3.34510 3.39037 Alpha virt. eigenvalues -- 3.41960 3.46763 3.50992 3.53809 3.54993 Alpha virt. eigenvalues -- 3.74913 3.90285 4.18934 4.21311 4.39586 Alpha virt. eigenvalues -- 5.04260 5.39085 5.74949 6.87507 6.97186 Alpha virt. eigenvalues -- 7.02123 7.14920 7.31266 7.90556 17.32910 Alpha virt. eigenvalues -- 17.37610 17.55481 23.84450 23.93185 49.93419 Alpha virt. eigenvalues -- 189.06455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959868 0.211466 -0.004619 -0.024202 -0.058207 -0.022295 2 C 0.211466 5.162077 0.076344 0.012729 0.419421 0.396652 3 S -0.004619 0.076344 15.908873 0.284111 -0.034123 -0.040103 4 H -0.024202 0.012729 0.284111 0.633884 0.004472 -0.010806 5 H -0.058207 0.419421 -0.034123 0.004472 0.558218 -0.027747 6 H -0.022295 0.396652 -0.040103 -0.010806 -0.027747 0.564675 7 O 0.187763 0.005668 -0.028704 0.001058 0.007186 -0.005660 8 H -0.009869 -0.028703 0.030659 -0.000252 0.000371 0.000119 9 H 0.407805 -0.023246 -0.013659 0.000034 -0.004253 0.006791 10 H 0.413139 -0.046415 0.015358 -0.000217 0.000007 -0.006892 7 8 9 10 1 C 0.187763 -0.009869 0.407805 0.413139 2 C 0.005668 -0.028703 -0.023246 -0.046415 3 S -0.028704 0.030659 -0.013659 0.015358 4 H 0.001058 -0.000252 0.000034 -0.000217 5 H 0.007186 0.000371 -0.004253 0.000007 6 H -0.005660 0.000119 0.006791 -0.006892 7 O 8.076603 0.274485 -0.041896 -0.053843 8 H 0.274485 0.471181 -0.010207 0.010627 9 H -0.041896 -0.010207 0.610484 -0.042402 10 H -0.053843 0.010627 -0.042402 0.598248 Mulliken charges: 1 1 C -0.060848 2 C -0.185994 3 S -0.194136 4 H 0.099188 5 H 0.134655 6 H 0.145267 7 O -0.422659 8 H 0.261588 9 H 0.110549 10 H 0.112389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162090 2 C 0.093929 3 S -0.094948 7 O -0.161071 APT charges: 1 1 C 0.438460 2 C 0.140703 3 S -0.147031 4 H 0.026558 5 H -0.013921 6 H -0.029443 7 O -0.598253 8 H 0.264790 9 H -0.049902 10 H -0.031961 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356597 2 C 0.097339 3 S -0.120473 7 O -0.333463 Electronic spatial extent (au): = 444.4865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2458 Y= 0.8360 Z= -0.0072 Tot= 0.8715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9756 YY= -29.6525 ZZ= -32.8638 XY= 3.2153 XZ= 1.9813 YZ= 0.4344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8117 YY= 4.5114 ZZ= 1.3002 XY= 3.2153 XZ= 1.9813 YZ= 0.4344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5445 YYY= -5.8530 ZZZ= -1.9079 XYY= 0.7653 XXY= 2.9051 XXZ= 1.6520 XZZ= 1.4753 YZZ= 0.0083 YYZ= -0.3223 XYZ= -3.6802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9651 YYYY= -123.3575 ZZZZ= -65.5427 XXXY= 19.2179 XXXZ= -1.0324 YYYX= -5.8938 YYYZ= 2.3596 ZZZX= 2.1165 ZZZY= 1.2790 XXYY= -86.7186 XXZZ= -78.9603 YYZZ= -33.8848 XXYZ= 0.6613 YYXZ= 2.0391 ZZXY= -0.3081 N-N= 1.670508456136D+02 E-N=-1.643982005651D+03 KE= 5.521080360498D+02 Exact polarizability: 58.090 3.472 50.940 0.418 -0.540 44.547 Approx polarizability: 76.341 6.022 75.692 -1.751 1.047 66.658 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 0.000050923 0.000020083 -0.000018833 2 6 0.000016297 -0.000016494 0.000014824 3 16 -0.000095839 -0.000003075 -0.000010151 4 1 0.000017715 -0.000019119 0.000020590 5 1 -0.000000600 -0.000004050 0.000006091 6 1 -0.000001050 0.000003740 0.000001649 7 8 0.000033406 -0.000031054 0.000087182 8 1 -0.000030357 0.000042833 -0.000092936 9 1 0.000006915 0.000006507 -0.000001029 10 1 0.000002591 0.000000629 -0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095839 RMS 0.000034549 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 167.0540284483 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000103 0.000026 0.000024 Rot= 1.000000 -0.000110 -0.000002 -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) = -553.314777547 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.28334662D+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=83404586. 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= 4.23D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85486 -19.13150 -10.22908 -10.21280 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90159 -5.89525 -1.03385 -0.80452 Alpha occ. eigenvalues -- -0.71202 -0.61816 -0.52555 -0.47290 -0.46445 Alpha occ. eigenvalues -- -0.42400 -0.39024 -0.36001 -0.33201 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01133 0.00041 0.01819 0.02819 0.03423 Alpha virt. eigenvalues -- 0.04041 0.06386 0.06835 0.07140 0.08743 Alpha virt. eigenvalues -- 0.09995 0.10387 0.12721 0.13987 0.15795 Alpha virt. eigenvalues -- 0.16363 0.16868 0.18925 0.20685 0.22186 Alpha virt. eigenvalues -- 0.24047 0.24800 0.25882 0.27499 0.29672 Alpha virt. eigenvalues -- 0.31034 0.31946 0.33473 0.35843 0.37009 Alpha virt. eigenvalues -- 0.40808 0.42193 0.43516 0.45169 0.49255 Alpha virt. eigenvalues -- 0.50508 0.53425 0.55280 0.58180 0.60563 Alpha virt. eigenvalues -- 0.63178 0.64249 0.66630 0.69520 0.70333 Alpha virt. eigenvalues -- 0.76217 0.78403 0.81879 0.85746 0.89486 Alpha virt. eigenvalues -- 0.94321 0.97431 1.01827 1.05473 1.06186 Alpha virt. eigenvalues -- 1.10700 1.15913 1.22416 1.24547 1.30292 Alpha virt. eigenvalues -- 1.31077 1.37277 1.43814 1.47473 1.51644 Alpha virt. eigenvalues -- 1.52239 1.60386 1.66672 1.69663 1.73463 Alpha virt. eigenvalues -- 1.74419 1.78184 1.80923 1.86419 1.92409 Alpha virt. eigenvalues -- 1.98526 2.02500 2.06023 2.11450 2.13383 Alpha virt. eigenvalues -- 2.17036 2.20009 2.22817 2.24807 2.26360 Alpha virt. eigenvalues -- 2.30521 2.31848 2.33597 2.39348 2.42946 Alpha virt. eigenvalues -- 2.46311 2.53167 2.61210 2.70576 2.72346 Alpha virt. eigenvalues -- 2.75033 2.77448 2.79665 2.95716 3.13554 Alpha virt. eigenvalues -- 3.21382 3.24883 3.29853 3.34521 3.38945 Alpha virt. eigenvalues -- 3.41877 3.46814 3.50979 3.53814 3.55022 Alpha virt. eigenvalues -- 3.74909 3.90269 4.18919 4.21343 4.39515 Alpha virt. eigenvalues -- 5.04191 5.39122 5.74912 6.87482 6.97240 Alpha virt. eigenvalues -- 7.02077 7.14962 7.31277 7.90578 17.32898 Alpha virt. eigenvalues -- 17.37590 17.55477 23.84418 23.93176 49.93416 Alpha virt. eigenvalues -- 189.06480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959855 0.209676 -0.003210 -0.024287 -0.058082 -0.022489 2 C 0.209676 5.162964 0.075862 0.012671 0.419808 0.396753 3 S -0.003210 0.075862 15.908212 0.283939 -0.034423 -0.040138 4 H -0.024287 0.012671 0.283939 0.634311 0.004503 -0.010751 5 H -0.058082 0.419808 -0.034423 0.004503 0.558080 -0.027800 6 H -0.022489 0.396753 -0.040138 -0.010751 -0.027800 0.564808 7 O 0.188402 0.006757 -0.030158 0.001136 0.007077 -0.005632 8 H -0.010153 -0.028672 0.031376 -0.000189 0.000394 0.000145 9 H 0.407313 -0.022307 -0.013998 0.000040 -0.004340 0.006786 10 H 0.413395 -0.046438 0.015284 -0.000214 -0.000022 -0.006868 7 8 9 10 1 C 0.188402 -0.010153 0.407313 0.413395 2 C 0.006757 -0.028672 -0.022307 -0.046438 3 S -0.030158 0.031376 -0.013998 0.015284 4 H 0.001136 -0.000189 0.000040 -0.000214 5 H 0.007077 0.000394 -0.004340 -0.000022 6 H -0.005632 0.000145 0.006786 -0.006868 7 O 8.076721 0.273889 -0.042189 -0.054006 8 H 0.273889 0.471991 -0.010051 0.010674 9 H -0.042189 -0.010051 0.610806 -0.042560 10 H -0.054006 0.010674 -0.042560 0.598443 Mulliken charges: 1 1 C -0.060420 2 C -0.187074 3 S -0.192746 4 H 0.098841 5 H 0.134805 6 H 0.145185 7 O -0.421996 8 H 0.260595 9 H 0.110499 10 H 0.112311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162390 2 C 0.092916 3 S -0.093905 7 O -0.161401 APT charges: 1 1 C 0.438483 2 C 0.140331 3 S -0.146737 4 H 0.026465 5 H -0.013566 6 H -0.029517 7 O -0.598216 8 H 0.264755 9 H -0.050135 10 H -0.031863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356485 2 C 0.097248 3 S -0.120272 7 O -0.333461 Electronic spatial extent (au): = 444.5000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2604 Y= 0.8402 Z= -0.0196 Tot= 0.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9978 YY= -29.6464 ZZ= -32.8801 XY= 3.2296 XZ= 1.9550 YZ= 0.4583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8231 YY= 4.5284 ZZ= 1.2947 XY= 3.2296 XZ= 1.9550 YZ= 0.4583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5123 YYY= -5.8447 ZZZ= -1.9050 XYY= 0.7246 XXY= 2.9561 XXZ= 1.6503 XZZ= 1.4632 YZZ= 0.0272 YYZ= -0.3598 XYZ= -3.6426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9160 YYYY= -123.4083 ZZZZ= -65.5284 XXXY= 19.3207 XXXZ= -1.0707 YYYX= -5.7623 YYYZ= 2.4357 ZZZX= 2.1285 ZZZY= 1.2732 XXYY= -86.7756 XXZZ= -78.9889 YYZZ= -33.8902 XXYZ= 0.6936 YYXZ= 1.9861 ZZXY= -0.2820 N-N= 1.670540284483D+02 E-N=-1.643985000754D+03 KE= 5.521080292055D+02 Exact polarizability: 58.093 3.455 50.936 0.409 -0.528 44.546 Approx polarizability: 76.369 5.987 75.707 -1.762 1.066 66.639 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 0.000197873 0.000117424 0.000120702 2 6 0.000167007 -0.000119615 0.000070472 3 16 -0.000219409 -0.000099085 -0.000050123 4 1 -0.000006340 -0.000003405 -0.000002289 5 1 0.000002031 0.000001381 -0.000038336 6 1 0.000034386 -0.000052098 0.000006593 7 8 -0.000219832 0.000121467 -0.000124755 8 1 -0.000006938 0.000016007 0.000015626 9 1 0.000039742 0.000012124 0.000010864 10 1 0.000011479 0.000005801 -0.000008753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219832 RMS 0.000093434 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 167.0412702743 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000103 -0.000026 -0.000024 Rot= 1.000000 0.000110 0.000002 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) = -553.314777521 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.28451119D+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=83404586. 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= 4.24D+01 1.80D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13145 -10.22912 -10.21274 -7.94123 Alpha occ. eigenvalues -- -5.90497 -5.90158 -5.89524 -1.03396 -0.80422 Alpha occ. eigenvalues -- -0.71208 -0.61812 -0.52559 -0.47287 -0.46450 Alpha occ. eigenvalues -- -0.42392 -0.39024 -0.35992 -0.33195 -0.29410 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01130 0.00038 0.01817 0.02813 0.03423 Alpha virt. eigenvalues -- 0.04038 0.06382 0.06830 0.07141 0.08740 Alpha virt. eigenvalues -- 0.09991 0.10390 0.12722 0.13984 0.15798 Alpha virt. eigenvalues -- 0.16370 0.16880 0.18923 0.20701 0.22157 Alpha virt. eigenvalues -- 0.24056 0.24804 0.25874 0.27519 0.29656 Alpha virt. eigenvalues -- 0.31025 0.31943 0.33484 0.35843 0.37027 Alpha virt. eigenvalues -- 0.40823 0.42196 0.43527 0.45175 0.49274 Alpha virt. eigenvalues -- 0.50500 0.53368 0.55269 0.58194 0.60578 Alpha virt. eigenvalues -- 0.63165 0.64247 0.66659 0.69526 0.70322 Alpha virt. eigenvalues -- 0.76182 0.78374 0.81907 0.85713 0.89464 Alpha virt. eigenvalues -- 0.94313 0.97400 1.01821 1.05546 1.06098 Alpha virt. eigenvalues -- 1.10689 1.16048 1.22397 1.24519 1.30307 Alpha virt. eigenvalues -- 1.31069 1.37282 1.43796 1.47481 1.51592 Alpha virt. eigenvalues -- 1.52250 1.60418 1.66687 1.69768 1.73424 Alpha virt. eigenvalues -- 1.74425 1.78149 1.80994 1.86427 1.92419 Alpha virt. eigenvalues -- 1.98516 2.02424 2.05989 2.11417 2.13423 Alpha virt. eigenvalues -- 2.17086 2.19943 2.22856 2.24794 2.26373 Alpha virt. eigenvalues -- 2.30521 2.31834 2.33553 2.39411 2.42977 Alpha virt. eigenvalues -- 2.46386 2.53092 2.61197 2.70578 2.72316 Alpha virt. eigenvalues -- 2.75023 2.77451 2.79737 2.95669 3.13585 Alpha virt. eigenvalues -- 3.21348 3.25019 3.29730 3.34489 3.39019 Alpha virt. eigenvalues -- 3.41867 3.46761 3.50972 3.53810 3.54990 Alpha virt. eigenvalues -- 3.74884 3.90318 4.18937 4.21299 4.39617 Alpha virt. eigenvalues -- 5.04258 5.39139 5.74939 6.87512 6.97239 Alpha virt. eigenvalues -- 7.02126 7.14923 7.31274 7.90511 17.32886 Alpha virt. eigenvalues -- 17.37598 17.55464 23.84440 23.93201 49.93421 Alpha virt. eigenvalues -- 189.06400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960292 0.209844 -0.003541 -0.024216 -0.058195 -0.022156 2 C 0.209844 5.163141 0.075975 0.013020 0.419453 0.396693 3 S -0.003541 0.075975 15.908914 0.283715 -0.034316 -0.040260 4 H -0.024216 0.013020 0.283715 0.634173 0.004479 -0.010817 5 H -0.058195 0.419453 -0.034316 0.004479 0.558298 -0.027725 6 H -0.022156 0.396693 -0.040260 -0.010817 -0.027725 0.564603 7 O 0.188126 0.006083 -0.029818 0.001071 0.007177 -0.005781 8 H -0.010278 -0.028816 0.031466 -0.000206 0.000402 0.000143 9 H 0.407431 -0.022761 -0.013680 0.000037 -0.004169 0.006778 10 H 0.413386 -0.046402 0.015246 -0.000215 -0.000006 -0.006939 7 8 9 10 1 C 0.188126 -0.010278 0.407431 0.413386 2 C 0.006083 -0.028816 -0.022761 -0.046402 3 S -0.029818 0.031466 -0.013680 0.015246 4 H 0.001071 -0.000206 0.000037 -0.000215 5 H 0.007177 0.000402 -0.004169 -0.000006 6 H -0.005781 0.000143 0.006778 -0.006939 7 O 8.076875 0.274053 -0.041947 -0.053868 8 H 0.274053 0.471890 -0.010064 0.010668 9 H -0.041947 -0.010064 0.610546 -0.042585 10 H -0.053868 0.010668 -0.042585 0.598298 Mulliken charges: 1 1 C -0.060693 2 C -0.186230 3 S -0.193701 4 H 0.098960 5 H 0.134602 6 H 0.145462 7 O -0.421972 8 H 0.260743 9 H 0.110413 10 H 0.112417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162136 2 C 0.093834 3 S -0.094741 7 O -0.161229 APT charges: 1 1 C 0.437746 2 C 0.141563 3 S -0.147262 4 H 0.026474 5 H -0.013994 6 H -0.029513 7 O -0.598248 8 H 0.264875 9 H -0.049984 10 H -0.031657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356105 2 C 0.098056 3 S -0.120788 7 O -0.333373 Electronic spatial extent (au): = 444.5587 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2515 Y= 0.8403 Z= -0.0149 Tot= 0.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9718 YY= -29.6606 ZZ= -32.8784 XY= 3.2365 XZ= 1.9653 YZ= 0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8015 YY= 4.5096 ZZ= 1.2919 XY= 3.2365 XZ= 1.9653 YZ= 0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5273 YYY= -5.8210 ZZZ= -1.8978 XYY= 0.7219 XXY= 2.9599 XXZ= 1.6550 XZZ= 1.4825 YZZ= 0.0164 YYZ= -0.3569 XYZ= -3.6575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9635 YYYY= -123.3400 ZZZZ= -65.5490 XXXY= 19.1477 XXXZ= -1.0641 YYYX= -5.9227 YYYZ= 2.3839 ZZZX= 2.1211 ZZZY= 1.2586 XXYY= -86.7938 XXZZ= -79.0103 YYZZ= -33.8941 XXYZ= 0.6839 YYXZ= 1.9973 ZZXY= -0.3372 N-N= 1.670412702743D+02 E-N=-1.643959960869D+03 KE= 5.521075711507D+02 Exact polarizability: 58.122 3.485 50.930 0.414 -0.526 44.552 Approx polarizability: 76.418 6.037 75.695 -1.758 1.075 66.647 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 -0.000196649 -0.000117278 -0.000119226 2 6 -0.000168207 0.000125456 -0.000072950 3 16 0.000218313 0.000098734 0.000047602 4 1 0.000007091 0.000004624 -0.000001167 5 1 -0.000000552 -0.000005835 0.000037373 6 1 -0.000033151 0.000053437 -0.000001043 7 8 0.000217894 -0.000123065 0.000126800 8 1 0.000008447 -0.000014899 -0.000018315 9 1 -0.000041054 -0.000014588 -0.000011180 10 1 -0.000012132 -0.000006586 0.000012106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218313 RMS 0.000093598 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 167.1239685113 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000052 -0.000035 -0.000033 Rot= 1.000000 0.000029 -0.000022 -0.000013 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) = -553.314776154 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.28340750D+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=83404586. 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= 4.22D+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= 6.18D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.76D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.16 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 -- -88.85481 -19.13146 -10.22901 -10.21256 -7.94122 Alpha occ. eigenvalues -- -5.90496 -5.90156 -5.89523 -1.03393 -0.80480 Alpha occ. eigenvalues -- -0.71212 -0.61805 -0.52557 -0.47311 -0.46460 Alpha occ. eigenvalues -- -0.42400 -0.39028 -0.35998 -0.33198 -0.29413 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01130 0.00062 0.01820 0.02821 0.03424 Alpha virt. eigenvalues -- 0.04039 0.06387 0.06832 0.07143 0.08778 Alpha virt. eigenvalues -- 0.09996 0.10391 0.12728 0.13979 0.15797 Alpha virt. eigenvalues -- 0.16363 0.16875 0.18924 0.20704 0.22172 Alpha virt. eigenvalues -- 0.24048 0.24808 0.25879 0.27511 0.29662 Alpha virt. eigenvalues -- 0.31035 0.31954 0.33480 0.35851 0.37034 Alpha virt. eigenvalues -- 0.40814 0.42204 0.43527 0.45183 0.49274 Alpha virt. eigenvalues -- 0.50514 0.53409 0.55273 0.58209 0.60587 Alpha virt. eigenvalues -- 0.63166 0.64257 0.66653 0.69527 0.70320 Alpha virt. eigenvalues -- 0.76284 0.78439 0.81950 0.85735 0.89473 Alpha virt. eigenvalues -- 0.94332 0.97398 1.01832 1.05538 1.06127 Alpha virt. eigenvalues -- 1.10701 1.16021 1.22459 1.24499 1.30322 Alpha virt. eigenvalues -- 1.31086 1.37301 1.43828 1.47482 1.51605 Alpha virt. eigenvalues -- 1.52259 1.60448 1.66688 1.69712 1.73459 Alpha virt. eigenvalues -- 1.74457 1.78149 1.80996 1.86417 1.92429 Alpha virt. eigenvalues -- 1.98534 2.02489 2.06062 2.11466 2.13412 Alpha virt. eigenvalues -- 2.17077 2.19985 2.22847 2.24818 2.26388 Alpha virt. eigenvalues -- 2.30540 2.31862 2.33567 2.39391 2.42967 Alpha virt. eigenvalues -- 2.46376 2.53190 2.61190 2.70586 2.72332 Alpha virt. eigenvalues -- 2.75058 2.77434 2.79728 2.95694 3.13614 Alpha virt. eigenvalues -- 3.21452 3.25041 3.29851 3.34552 3.38991 Alpha virt. eigenvalues -- 3.41881 3.46850 3.50986 3.53842 3.55029 Alpha virt. eigenvalues -- 3.74856 3.90324 4.18942 4.21339 4.39683 Alpha virt. eigenvalues -- 5.04232 5.39140 5.74956 6.87503 6.97247 Alpha virt. eigenvalues -- 7.02120 7.14957 7.31279 7.90645 17.32904 Alpha virt. eigenvalues -- 17.37613 17.55511 23.84478 23.93199 49.93422 Alpha virt. eigenvalues -- 189.06549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961631 0.208769 -0.003501 -0.024316 -0.058403 -0.022152 2 C 0.208769 5.164365 0.074811 0.012873 0.419806 0.396577 3 S -0.003501 0.074811 15.910143 0.283859 -0.034588 -0.040376 4 H -0.024316 0.012873 0.283859 0.634344 0.004521 -0.010865 5 H -0.058403 0.419806 -0.034588 0.004521 0.558473 -0.027749 6 H -0.022152 0.396577 -0.040376 -0.010865 -0.027749 0.565075 7 O 0.188203 0.006729 -0.030107 0.001091 0.007137 -0.005751 8 H -0.010329 -0.028824 0.031566 -0.000199 0.000404 0.000143 9 H 0.407146 -0.022279 -0.013791 0.000034 -0.004251 0.006788 10 H 0.413431 -0.046562 0.015331 -0.000215 -0.000017 -0.006961 7 8 9 10 1 C 0.188203 -0.010329 0.407146 0.413431 2 C 0.006729 -0.028824 -0.022279 -0.046562 3 S -0.030107 0.031566 -0.013791 0.015331 4 H 0.001091 -0.000199 0.000034 -0.000215 5 H 0.007137 0.000404 -0.004251 -0.000017 6 H -0.005751 0.000143 0.006788 -0.006961 7 O 8.076791 0.273904 -0.042099 -0.053970 8 H 0.273904 0.472083 -0.010016 0.010685 9 H -0.042099 -0.010016 0.610749 -0.042617 10 H -0.053970 0.010685 -0.042617 0.598616 Mulliken charges: 1 1 C -0.060478 2 C -0.186263 3 S -0.193345 4 H 0.098874 5 H 0.134669 6 H 0.145271 7 O -0.421927 8 H 0.260583 9 H 0.110338 10 H 0.112279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162139 2 C 0.093677 3 S -0.094471 7 O -0.161345 APT charges: 1 1 C 0.438404 2 C 0.139932 3 S -0.145981 4 H 0.026328 5 H -0.013740 6 H -0.029444 7 O -0.598281 8 H 0.264820 9 H -0.050157 10 H -0.031881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356367 2 C 0.096747 3 S -0.119653 7 O -0.333461 Electronic spatial extent (au): = 444.2358 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2591 Y= 0.8384 Z= -0.0190 Tot= 0.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9834 YY= -29.6547 ZZ= -32.8788 XY= 3.2307 XZ= 1.9620 YZ= 0.4599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8111 YY= 4.5176 ZZ= 1.2935 XY= 3.2307 XZ= 1.9620 YZ= 0.4599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4940 YYY= -5.8354 ZZZ= -1.9001 XYY= 0.7231 XXY= 2.9528 XXZ= 1.6420 XZZ= 1.4746 YZZ= 0.0226 YYZ= -0.3609 XYZ= -3.6504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7164 YYYY= -123.2320 ZZZZ= -65.5173 XXXY= 19.2643 XXXZ= -1.0655 YYYX= -5.8010 YYYZ= 2.3819 ZZZX= 2.1201 ZZZY= 1.2446 XXYY= -86.7203 XXZZ= -78.9522 YYZZ= -33.8641 XXYZ= 0.6799 YYXZ= 1.9811 ZZXY= -0.2903 N-N= 1.671239685113D+02 E-N=-1.644128014449D+03 KE= 5.521121778522D+02 Exact polarizability: 58.049 3.449 50.905 0.418 -0.514 44.538 Approx polarizability: 76.286 5.961 75.646 -1.733 1.097 66.621 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 0.000185142 0.000024003 -0.000012704 2 6 0.000326064 0.000613128 -0.000286625 3 16 -0.000641369 -0.000574790 0.000249241 4 1 0.000016297 -0.000002136 -0.000000341 5 1 0.000026313 0.000042612 -0.000005073 6 1 0.000009339 0.000048090 -0.000024633 7 8 0.000059734 -0.000110505 0.000005047 8 1 0.000004083 0.000002322 0.000017295 9 1 -0.000041551 -0.000025974 -0.000004183 10 1 0.000055948 -0.000016750 0.000061976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641369 RMS 0.000218699 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 166.9715272595 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000052 0.000035 0.000033 Rot= 1.000000 -0.000029 0.000022 0.000013 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) = -553.314776195 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.28448140D+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=83404586. 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= 4.25D+01 1.81D+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= 6.25D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-01 6.87D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.23 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 -- -88.85492 -19.13149 -10.22919 -10.21298 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90160 -5.89526 -1.03387 -0.80394 Alpha occ. eigenvalues -- -0.71198 -0.61824 -0.52557 -0.47266 -0.46435 Alpha occ. eigenvalues -- -0.42392 -0.39020 -0.35996 -0.33198 -0.29407 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01133 0.00016 0.01816 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04039 0.06381 0.06834 0.07138 0.08705 Alpha virt. eigenvalues -- 0.09989 0.10386 0.12715 0.13991 0.15795 Alpha virt. eigenvalues -- 0.16371 0.16873 0.18924 0.20682 0.22170 Alpha virt. eigenvalues -- 0.24055 0.24795 0.25877 0.27507 0.29665 Alpha virt. eigenvalues -- 0.31025 0.31936 0.33477 0.35836 0.37002 Alpha virt. eigenvalues -- 0.40817 0.42185 0.43517 0.45162 0.49255 Alpha virt. eigenvalues -- 0.50494 0.53384 0.55276 0.58166 0.60554 Alpha virt. eigenvalues -- 0.63176 0.64239 0.66636 0.69520 0.70334 Alpha virt. eigenvalues -- 0.76115 0.78338 0.81837 0.85724 0.89477 Alpha virt. eigenvalues -- 0.94302 0.97432 1.01816 1.05481 1.06155 Alpha virt. eigenvalues -- 1.10688 1.15940 1.22355 1.24567 1.30277 Alpha virt. eigenvalues -- 1.31061 1.37258 1.43782 1.47471 1.51633 Alpha virt. eigenvalues -- 1.52228 1.60356 1.66672 1.69719 1.73428 Alpha virt. eigenvalues -- 1.74387 1.78183 1.80921 1.86428 1.92399 Alpha virt. eigenvalues -- 1.98509 2.02435 2.05951 2.11401 2.13395 Alpha virt. eigenvalues -- 2.17045 2.19968 2.22826 2.24782 2.26346 Alpha virt. eigenvalues -- 2.30503 2.31821 2.33582 2.39368 2.42956 Alpha virt. eigenvalues -- 2.46320 2.53071 2.61216 2.70568 2.72329 Alpha virt. eigenvalues -- 2.74998 2.77465 2.79674 2.95691 3.13525 Alpha virt. eigenvalues -- 3.21278 3.24862 3.29733 3.34459 3.38974 Alpha virt. eigenvalues -- 3.41862 3.46725 3.50965 3.53782 3.54983 Alpha virt. eigenvalues -- 3.74936 3.90262 4.18915 4.21303 4.39450 Alpha virt. eigenvalues -- 5.04217 5.39121 5.74896 6.87491 6.97232 Alpha virt. eigenvalues -- 7.02084 7.14928 7.31273 7.90445 17.32879 Alpha virt. eigenvalues -- 17.37575 17.55429 23.84381 23.93178 49.93415 Alpha virt. eigenvalues -- 189.06332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958522 0.210747 -0.003250 -0.024187 -0.057875 -0.022492 2 C 0.210747 5.161751 0.077012 0.012818 0.419456 0.396866 3 S -0.003250 0.077012 15.906998 0.283796 -0.034150 -0.040023 4 H -0.024187 0.012818 0.283796 0.634139 0.004462 -0.010703 5 H -0.057875 0.419456 -0.034150 0.004462 0.557905 -0.027776 6 H -0.022492 0.396866 -0.040023 -0.010703 -0.027776 0.564338 7 O 0.188324 0.006121 -0.029870 0.001115 0.007116 -0.005661 8 H -0.010102 -0.028667 0.031278 -0.000195 0.000392 0.000145 9 H 0.407598 -0.022787 -0.013886 0.000043 -0.004258 0.006777 10 H 0.413352 -0.046281 0.015200 -0.000214 -0.000010 -0.006846 7 8 9 10 1 C 0.188324 -0.010102 0.407598 0.413352 2 C 0.006121 -0.028667 -0.022787 -0.046281 3 S -0.029870 0.031278 -0.013886 0.015200 4 H 0.001115 -0.000195 0.000043 -0.000214 5 H 0.007116 0.000392 -0.004258 -0.000010 6 H -0.005661 0.000145 0.006777 -0.006846 7 O 8.076796 0.274041 -0.042038 -0.053903 8 H 0.274041 0.471796 -0.010099 0.010657 9 H -0.042038 -0.010099 0.610604 -0.042527 10 H -0.053903 0.010657 -0.042527 0.598125 Mulliken charges: 1 1 C -0.060637 2 C -0.187036 3 S -0.193104 4 H 0.098927 5 H 0.134737 6 H 0.145375 7 O -0.422040 8 H 0.260756 9 H 0.110573 10 H 0.112449 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162385 2 C 0.093076 3 S -0.094177 7 O -0.161284 APT charges: 1 1 C 0.437830 2 C 0.141955 3 S -0.148015 4 H 0.026610 5 H -0.013817 6 H -0.029586 7 O -0.598185 8 H 0.264811 9 H -0.049964 10 H -0.031639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356228 2 C 0.098552 3 S -0.121405 7 O -0.333374 Electronic spatial extent (au): = 444.8228 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2528 Y= 0.8422 Z= -0.0155 Tot= 0.8795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9863 YY= -29.6523 ZZ= -32.8796 XY= 3.2353 XZ= 1.9583 YZ= 0.4543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8135 YY= 4.5204 ZZ= 1.2931 XY= 3.2353 XZ= 1.9583 YZ= 0.4543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5457 YYY= -5.8302 ZZZ= -1.9028 XYY= 0.7235 XXY= 2.9632 XXZ= 1.6633 XZZ= 1.4711 YZZ= 0.0211 YYZ= -0.3557 XYZ= -3.6497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1630 YYYY= -123.5162 ZZZZ= -65.5600 XXXY= 19.2038 XXXZ= -1.0693 YYYX= -5.8843 YYYZ= 2.4378 ZZZX= 2.1296 ZZZY= 1.2871 XXYY= -86.8492 XXZZ= -79.0470 YYZZ= -33.9202 XXYZ= 0.6977 YYXZ= 2.0023 ZZXY= -0.3290 N-N= 1.669715272595D+02 E-N=-1.643817365970D+03 KE= 5.521034676870D+02 Exact polarizability: 58.166 3.491 50.962 0.405 -0.540 44.560 Approx polarizability: 76.502 6.064 75.757 -1.787 1.044 66.665 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 -0.000183183 -0.000022879 0.000014939 2 6 -0.000317150 -0.000606031 0.000284682 3 16 0.000632007 0.000567379 -0.000249611 4 1 -0.000015650 0.000003532 -0.000002655 5 1 -0.000025958 -0.000042628 0.000006216 6 1 -0.000007731 -0.000046176 0.000025187 7 8 -0.000059941 0.000110326 -0.000004908 8 1 -0.000004240 -0.000002396 -0.000018914 9 1 0.000040078 0.000024318 0.000002993 10 1 -0.000058232 0.000014556 -0.000057930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632007 RMS 0.000215856 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 167.0594660518 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000142 -0.000019 0.000167 Rot= 1.000000 -0.000073 -0.000007 -0.000005 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) = -553.314775133 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 0.28265983D+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=83404586. 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= 4.23D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.66D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85486 -19.13143 -10.22908 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90157 -5.89524 -1.03405 -0.80434 Alpha occ. eigenvalues -- -0.71206 -0.61818 -0.52569 -0.47287 -0.46463 Alpha occ. eigenvalues -- -0.42401 -0.39027 -0.35984 -0.33195 -0.29405 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01121 0.00036 0.01822 0.02814 0.03426 Alpha virt. eigenvalues -- 0.04040 0.06384 0.06834 0.07145 0.08739 Alpha virt. eigenvalues -- 0.09989 0.10388 0.12699 0.13976 0.15815 Alpha virt. eigenvalues -- 0.16357 0.16880 0.18933 0.20729 0.22172 Alpha virt. eigenvalues -- 0.24047 0.24796 0.25878 0.27504 0.29678 Alpha virt. eigenvalues -- 0.31045 0.31953 0.33480 0.35862 0.37019 Alpha virt. eigenvalues -- 0.40810 0.42200 0.43517 0.45170 0.49282 Alpha virt. eigenvalues -- 0.50474 0.53438 0.55277 0.58177 0.60562 Alpha virt. eigenvalues -- 0.63162 0.64245 0.66628 0.69522 0.70307 Alpha virt. eigenvalues -- 0.76225 0.78417 0.81883 0.85701 0.89493 Alpha virt. eigenvalues -- 0.94343 0.97419 1.01815 1.05483 1.06154 Alpha virt. eigenvalues -- 1.10702 1.15985 1.22427 1.24575 1.30298 Alpha virt. eigenvalues -- 1.31110 1.37292 1.43793 1.47466 1.51619 Alpha virt. eigenvalues -- 1.52235 1.60397 1.66700 1.69648 1.73456 Alpha virt. eigenvalues -- 1.74397 1.78202 1.80945 1.86437 1.92412 Alpha virt. eigenvalues -- 1.98560 2.02554 2.05944 2.11459 2.13370 Alpha virt. eigenvalues -- 2.17070 2.19988 2.22820 2.24806 2.26344 Alpha virt. eigenvalues -- 2.30559 2.31846 2.33568 2.39397 2.42966 Alpha virt. eigenvalues -- 2.46335 2.53190 2.61239 2.70597 2.72389 Alpha virt. eigenvalues -- 2.74985 2.77492 2.79671 2.95695 3.13569 Alpha virt. eigenvalues -- 3.21334 3.24975 3.29839 3.34541 3.38877 Alpha virt. eigenvalues -- 3.41895 3.46837 3.50988 3.53811 3.54989 Alpha virt. eigenvalues -- 3.74940 3.90300 4.18895 4.21333 4.39643 Alpha virt. eigenvalues -- 5.04227 5.39198 5.74988 6.87507 6.97252 Alpha virt. eigenvalues -- 7.02127 7.14950 7.31275 7.90527 17.32891 Alpha virt. eigenvalues -- 17.37577 17.55480 23.84455 23.93216 49.93429 Alpha virt. eigenvalues -- 189.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961177 0.209058 -0.003264 -0.024117 -0.058111 -0.022125 2 C 0.209058 5.164277 0.075991 0.012614 0.419513 0.396161 3 S -0.003264 0.075991 15.908857 0.283822 -0.034579 -0.040108 4 H -0.024117 0.012614 0.283822 0.634191 0.004489 -0.010605 5 H -0.058111 0.419513 -0.034579 0.004489 0.558379 -0.027718 6 H -0.022125 0.396161 -0.040108 -0.010605 -0.027718 0.564837 7 O 0.188098 0.006073 -0.029974 0.001082 0.007162 -0.005615 8 H -0.010267 -0.028721 0.031440 -0.000202 0.000397 0.000141 9 H 0.407353 -0.022577 -0.013834 0.000037 -0.004334 0.006783 10 H 0.413245 -0.046292 0.015292 -0.000212 -0.000004 -0.006891 7 8 9 10 1 C 0.188098 -0.010267 0.407353 0.413245 2 C 0.006073 -0.028721 -0.022577 -0.046292 3 S -0.029974 0.031440 -0.013834 0.015292 4 H 0.001082 -0.000202 0.000037 -0.000212 5 H 0.007162 0.000397 -0.004334 -0.000004 6 H -0.005615 0.000141 0.006783 -0.006891 7 O 8.076708 0.274107 -0.042067 -0.053867 8 H 0.274107 0.471766 -0.010110 0.010671 9 H -0.042067 -0.010110 0.610857 -0.042583 10 H -0.053867 0.010671 -0.042583 0.598248 Mulliken charges: 1 1 C -0.061047 2 C -0.186097 3 S -0.193643 4 H 0.098900 5 H 0.134809 6 H 0.145141 7 O -0.421708 8 H 0.260779 9 H 0.110475 10 H 0.112391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161819 2 C 0.093853 3 S -0.094742 7 O -0.160929 APT charges: 1 1 C 0.438280 2 C 0.140839 3 S -0.146740 4 H 0.026224 5 H -0.013879 6 H -0.029425 7 O -0.598410 8 H 0.264920 9 H -0.050144 10 H -0.031665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356471 2 C 0.097535 3 S -0.120516 7 O -0.333490 Electronic spatial extent (au): = 444.5000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2553 Y= 0.8386 Z= -0.0161 Tot= 0.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9742 YY= -29.6543 ZZ= -32.8815 XY= 3.2445 XZ= 1.9669 YZ= 0.4540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8042 YY= 4.5157 ZZ= 1.2885 XY= 3.2445 XZ= 1.9669 YZ= 0.4540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5341 YYY= -5.8500 ZZZ= -1.9154 XYY= 0.7168 XXY= 2.9401 XXZ= 1.6326 XZZ= 1.4799 YZZ= 0.0309 YYZ= -0.3618 XYZ= -3.6567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8913 YYYY= -123.3977 ZZZZ= -65.5527 XXXY= 19.2381 XXXZ= -1.0352 YYYX= -5.8519 YYYZ= 2.4154 ZZZX= 2.1193 ZZZY= 1.2433 XXYY= -86.7536 XXZZ= -79.0079 YYZZ= -33.8619 XXYZ= 0.6993 YYXZ= 2.0008 ZZXY= -0.3271 N-N= 1.670594660518D+02 E-N=-1.643996497507D+03 KE= 5.521087526209D+02 Exact polarizability: 58.104 3.486 50.941 0.417 -0.520 44.551 Approx polarizability: 76.384 6.042 75.714 -1.742 1.076 66.634 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 -0.000165896 -0.000058383 0.000021741 2 6 -0.000298986 0.000357746 0.000261652 3 16 -0.000054734 -0.000065275 0.000042432 4 1 0.000196181 0.000131033 -0.000068305 5 1 0.000029998 0.000110969 -0.000157120 6 1 0.000001087 -0.000162946 0.000014671 7 8 0.000255889 -0.000268037 -0.000022367 8 1 0.000012877 -0.000035422 -0.000042447 9 1 0.000050240 0.000007957 0.000003012 10 1 -0.000026657 -0.000017641 -0.000053269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357746 RMS 0.000141279 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 167.0356889978 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000142 0.000019 -0.000167 Rot= 1.000000 0.000073 0.000007 0.000005 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) = -553.314775122 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 0.28509888D+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=83404586. 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= 4.24D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.80D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85487 -19.13152 -10.22912 -10.21278 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90159 -5.89525 -1.03375 -0.80440 Alpha occ. eigenvalues -- -0.71204 -0.61811 -0.52545 -0.47290 -0.46433 Alpha occ. eigenvalues -- -0.42391 -0.39021 -0.36009 -0.33201 -0.29415 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01142 0.00042 0.01814 0.02819 0.03420 Alpha virt. eigenvalues -- 0.04038 0.06384 0.06831 0.07136 0.08743 Alpha virt. eigenvalues -- 0.09997 0.10388 0.12743 0.13995 0.15777 Alpha virt. eigenvalues -- 0.16376 0.16867 0.18915 0.20657 0.22170 Alpha virt. eigenvalues -- 0.24055 0.24807 0.25879 0.27514 0.29649 Alpha virt. eigenvalues -- 0.31014 0.31937 0.33477 0.35825 0.37018 Alpha virt. eigenvalues -- 0.40821 0.42189 0.43527 0.45174 0.49247 Alpha virt. eigenvalues -- 0.50533 0.53355 0.55272 0.58197 0.60579 Alpha virt. eigenvalues -- 0.63181 0.64251 0.66661 0.69523 0.70349 Alpha virt. eigenvalues -- 0.76173 0.78359 0.81903 0.85757 0.89456 Alpha virt. eigenvalues -- 0.94292 0.97411 1.01834 1.05536 1.06130 Alpha virt. eigenvalues -- 1.10687 1.15976 1.22387 1.24491 1.30300 Alpha virt. eigenvalues -- 1.31036 1.37267 1.43817 1.47488 1.51617 Alpha virt. eigenvalues -- 1.52254 1.60407 1.66658 1.69788 1.73430 Alpha virt. eigenvalues -- 1.74447 1.78132 1.80972 1.86408 1.92415 Alpha virt. eigenvalues -- 1.98482 2.02368 2.06069 2.11407 2.13436 Alpha virt. eigenvalues -- 2.17052 2.19965 2.22854 2.24793 2.26387 Alpha virt. eigenvalues -- 2.30482 2.31838 2.33581 2.39354 2.42960 Alpha virt. eigenvalues -- 2.46361 2.53070 2.61168 2.70557 2.72272 Alpha virt. eigenvalues -- 2.75070 2.77409 2.79728 2.95689 3.13571 Alpha virt. eigenvalues -- 3.21393 3.24928 3.29744 3.34468 3.39091 Alpha virt. eigenvalues -- 3.41850 3.46740 3.50963 3.53814 3.55023 Alpha virt. eigenvalues -- 3.74855 3.90286 4.18958 4.21309 4.39489 Alpha virt. eigenvalues -- 5.04222 5.39063 5.74865 6.87487 6.97227 Alpha virt. eigenvalues -- 7.02076 7.14935 7.31276 7.90561 17.32892 Alpha virt. eigenvalues -- 17.37610 17.55461 23.84401 23.93161 49.93408 Alpha virt. eigenvalues -- 189.06454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958960 0.210479 -0.003490 -0.024386 -0.058167 -0.022525 2 C 0.210479 5.161808 0.075856 0.013074 0.419750 0.397290 3 S -0.003490 0.075856 15.908268 0.283833 -0.034162 -0.040291 4 H -0.024386 0.013074 0.283833 0.634290 0.004494 -0.010966 5 H -0.058167 0.419750 -0.034162 0.004494 0.558000 -0.027805 6 H -0.022525 0.397290 -0.040291 -0.010966 -0.027805 0.564575 7 O 0.188432 0.006768 -0.030005 0.001126 0.007092 -0.005797 8 H -0.010165 -0.028767 0.031402 -0.000193 0.000399 0.000148 9 H 0.407395 -0.022494 -0.013843 0.000040 -0.004175 0.006781 10 H 0.413535 -0.046548 0.015238 -0.000217 -0.000024 -0.006916 7 8 9 10 1 C 0.188432 -0.010165 0.407395 0.413535 2 C 0.006768 -0.028767 -0.022494 -0.046548 3 S -0.030005 0.031402 -0.013843 0.015238 4 H 0.001126 -0.000193 0.000040 -0.000217 5 H 0.007092 0.000399 -0.004175 -0.000024 6 H -0.005797 0.000148 0.006781 -0.006916 7 O 8.076881 0.273838 -0.042070 -0.054005 8 H 0.273838 0.472112 -0.010005 0.010670 9 H -0.042070 -0.010005 0.610495 -0.042562 10 H -0.054005 0.010670 -0.042562 0.598492 Mulliken charges: 1 1 C -0.060067 2 C -0.187214 3 S -0.192808 4 H 0.098906 5 H 0.134599 6 H 0.145507 7 O -0.422259 8 H 0.260561 9 H 0.110437 10 H 0.112337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162707 2 C 0.092892 3 S -0.093902 7 O -0.161698 APT charges: 1 1 C 0.437951 2 C 0.141052 3 S -0.147260 4 H 0.026717 5 H -0.013681 6 H -0.029605 7 O -0.598056 8 H 0.264711 9 H -0.049977 10 H -0.031853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356121 2 C 0.097766 3 S -0.120543 7 O -0.333345 Electronic spatial extent (au): = 444.5589 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2566 Y= 0.8419 Z= -0.0184 Tot= 0.8803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9955 YY= -29.6528 ZZ= -32.8771 XY= 3.2217 XZ= 1.9533 YZ= 0.4601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8204 YY= 4.5223 ZZ= 1.2980 XY= 3.2217 XZ= 1.9533 YZ= 0.4601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5054 YYY= -5.8158 ZZZ= -1.8873 XYY= 0.7298 XXY= 2.9757 XXZ= 1.6728 XZZ= 1.4657 YZZ= 0.0127 YYZ= -0.3549 XYZ= -3.6433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9872 YYYY= -123.3508 ZZZZ= -65.5253 XXXY= 19.2306 XXXZ= -1.0997 YYYX= -5.8331 YYYZ= 2.4039 ZZZX= 2.1303 ZZZY= 1.2885 XXYY= -86.8158 XXZZ= -78.9914 YYZZ= -33.9226 XXYZ= 0.6783 YYXZ= 1.9825 ZZXY= -0.2921 N-N= 1.670356889978D+02 E-N=-1.643948112157D+03 KE= 5.521067936749D+02 Exact polarizability: 58.111 3.454 50.927 0.406 -0.533 44.547 Approx polarizability: 76.404 5.982 75.689 -1.779 1.065 66.653 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 0.000166519 0.000059506 -0.000019148 2 6 0.000297319 -0.000345577 -0.000268231 3 16 0.000054952 0.000057508 -0.000054232 4 1 -0.000197794 -0.000123885 0.000073962 5 1 -0.000026808 -0.000121427 0.000153081 6 1 -0.000000185 0.000165579 -0.000002013 7 8 -0.000255986 0.000265852 0.000022800 8 1 -0.000012515 0.000035648 0.000040506 9 1 -0.000051422 -0.000010000 -0.000003166 10 1 0.000025921 0.000016794 0.000056440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345577 RMS 0.000140667 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 166.9918904760 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= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000108 -0.000073 0.000014 Rot= 1.000000 0.000058 -0.000012 -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) = -553.314773513 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 0.28479795D+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=83404586. 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= 4.23D+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= 6.20D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85484 -19.13150 -10.22932 -10.21296 -7.94122 Alpha occ. eigenvalues -- -5.90497 -5.90155 -5.89523 -1.03347 -0.80426 Alpha occ. eigenvalues -- -0.71186 -0.61824 -0.52526 -0.47287 -0.46430 Alpha occ. eigenvalues -- -0.42381 -0.39042 -0.35986 -0.33200 -0.29412 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01122 0.00039 0.01827 0.02821 0.03424 Alpha virt. eigenvalues -- 0.04029 0.06379 0.06832 0.07139 0.08744 Alpha virt. eigenvalues -- 0.09998 0.10384 0.12707 0.13979 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16863 0.18924 0.20651 0.22126 Alpha virt. eigenvalues -- 0.24049 0.24767 0.25860 0.27513 0.29662 Alpha virt. eigenvalues -- 0.31020 0.31955 0.33475 0.35852 0.37017 Alpha virt. eigenvalues -- 0.40812 0.42197 0.43518 0.45157 0.49219 Alpha virt. eigenvalues -- 0.50501 0.53349 0.55273 0.58211 0.60544 Alpha virt. eigenvalues -- 0.63156 0.64259 0.66631 0.69516 0.70297 Alpha virt. eigenvalues -- 0.76239 0.78348 0.81910 0.85738 0.89528 Alpha virt. eigenvalues -- 0.94227 0.97451 1.01819 1.05521 1.06117 Alpha virt. eigenvalues -- 1.10686 1.16003 1.22340 1.24511 1.30242 Alpha virt. eigenvalues -- 1.31011 1.37221 1.43787 1.47463 1.51598 Alpha virt. eigenvalues -- 1.52220 1.60402 1.66671 1.69738 1.73411 Alpha virt. eigenvalues -- 1.74391 1.78162 1.80897 1.86420 1.92384 Alpha virt. eigenvalues -- 1.98495 2.02508 2.06030 2.11396 2.13404 Alpha virt. eigenvalues -- 2.17022 2.19980 2.22832 2.24776 2.26349 Alpha virt. eigenvalues -- 2.30519 2.31846 2.33531 2.39413 2.42936 Alpha virt. eigenvalues -- 2.46327 2.53074 2.61170 2.70543 2.72326 Alpha virt. eigenvalues -- 2.74931 2.77474 2.79628 2.95647 3.13388 Alpha virt. eigenvalues -- 3.21372 3.24870 3.29805 3.34398 3.39104 Alpha virt. eigenvalues -- 3.41845 3.46698 3.50921 3.53733 3.54994 Alpha virt. eigenvalues -- 3.74803 3.90233 4.18876 4.21307 4.39093 Alpha virt. eigenvalues -- 5.04199 5.38993 5.74691 6.87469 6.97228 Alpha virt. eigenvalues -- 7.02031 7.14863 7.31282 7.90538 17.32894 Alpha virt. eigenvalues -- 17.37587 17.55477 23.84259 23.93128 49.93407 Alpha virt. eigenvalues -- 189.06438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960022 0.209108 -0.003440 -0.024133 -0.057691 -0.022067 2 C 0.209108 5.164028 0.075351 0.013122 0.419325 0.396325 3 S -0.003440 0.075351 15.909864 0.283526 -0.034583 -0.040110 4 H -0.024133 0.013122 0.283526 0.634174 0.004476 -0.010761 5 H -0.057691 0.419325 -0.034583 0.004476 0.558065 -0.027746 6 H -0.022067 0.396325 -0.040110 -0.010761 -0.027746 0.564676 7 O 0.188457 0.006397 -0.029915 0.001047 0.007087 -0.005733 8 H -0.010222 -0.028753 0.031532 -0.000196 0.000401 0.000155 9 H 0.407345 -0.022599 -0.013658 0.000035 -0.004172 0.006740 10 H 0.413408 -0.046362 0.015249 -0.000212 0.000024 -0.006850 7 8 9 10 1 C 0.188457 -0.010222 0.407345 0.413408 2 C 0.006397 -0.028753 -0.022599 -0.046362 3 S -0.029915 0.031532 -0.013658 0.015249 4 H 0.001047 -0.000196 0.000035 -0.000212 5 H 0.007087 0.000401 -0.004172 0.000024 6 H -0.005733 0.000155 0.006740 -0.006850 7 O 8.076831 0.273883 -0.042016 -0.053835 8 H 0.273883 0.472005 -0.010017 0.010639 9 H -0.042016 -0.010017 0.610225 -0.042494 10 H -0.053835 0.010639 -0.042494 0.597974 Mulliken charges: 1 1 C -0.060788 2 C -0.185941 3 S -0.193817 4 H 0.098923 5 H 0.134814 6 H 0.145370 7 O -0.422203 8 H 0.260572 9 H 0.110612 10 H 0.112459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162283 2 C 0.094243 3 S -0.094895 7 O -0.161631 APT charges: 1 1 C 0.437911 2 C 0.140192 3 S -0.146562 4 H 0.026242 5 H -0.013638 6 H -0.029374 7 O -0.597898 8 H 0.264635 9 H -0.049860 10 H -0.031648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356403 2 C 0.097180 3 S -0.120320 7 O -0.333263 Electronic spatial extent (au): = 444.7470 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2578 Y= 0.8429 Z= -0.0171 Tot= 0.8816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9846 YY= -29.6468 ZZ= -32.8833 XY= 3.2413 XZ= 1.9704 YZ= 0.4558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8131 YY= 4.5248 ZZ= 1.2883 XY= 3.2413 XZ= 1.9704 YZ= 0.4558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5361 YYY= -5.8286 ZZZ= -1.8968 XYY= 0.6924 XXY= 2.9653 XXZ= 1.6426 XZZ= 1.4840 YZZ= 0.0233 YYZ= -0.3634 XYZ= -3.6526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1424 YYYY= -123.4514 ZZZZ= -65.5479 XXXY= 19.3338 XXXZ= -1.0589 YYYX= -5.7981 YYYZ= 2.4037 ZZZX= 2.1086 ZZZY= 1.2609 XXYY= -86.8067 XXZZ= -79.0321 YYZZ= -33.9167 XXYZ= 0.6965 YYXZ= 1.9897 ZZXY= -0.2869 N-N= 1.669918904760D+02 E-N=-1.643858163047D+03 KE= 5.521025338623D+02 Exact polarizability: 58.124 3.454 50.955 0.425 -0.524 44.548 Approx polarizability: 76.394 5.985 75.748 -1.725 1.075 66.623 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 -0.000482058 -0.000320446 -0.000516392 2 6 0.000851463 -0.000489753 0.000038062 3 16 -0.000335498 -0.000124126 0.000261598 4 1 0.000201878 0.000149238 -0.000080802 5 1 0.000242361 -0.000036078 0.000104468 6 1 -0.000006394 0.000025356 0.000006471 7 8 -0.000318989 0.000743370 0.000250817 8 1 0.000006206 0.000015110 -0.000003272 9 1 -0.000091992 0.000020441 -0.000042612 10 1 -0.000066978 0.000016889 -0.000018339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851463 RMS 0.000296592 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 167.1035028568 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000108 0.000073 -0.000014 Rot= 1.000000 -0.000058 0.000012 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) = -553.314773514 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 0.28306410D+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=83404586. 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= 4.24D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 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 -- -88.85489 -19.13145 -10.22888 -10.21259 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90161 -5.89526 -1.03433 -0.80449 Alpha occ. eigenvalues -- -0.71224 -0.61804 -0.52588 -0.47290 -0.46465 Alpha occ. eigenvalues -- -0.42411 -0.39006 -0.36007 -0.33196 -0.29408 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01141 0.00039 0.01809 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04050 0.06389 0.06834 0.07141 0.08739 Alpha virt. eigenvalues -- 0.09988 0.10392 0.12735 0.13991 0.15796 Alpha virt. eigenvalues -- 0.16366 0.16885 0.18923 0.20735 0.22216 Alpha virt. eigenvalues -- 0.24055 0.24835 0.25898 0.27506 0.29665 Alpha virt. eigenvalues -- 0.31040 0.31934 0.33483 0.35834 0.37019 Alpha virt. eigenvalues -- 0.40819 0.42191 0.43526 0.45188 0.49310 Alpha virt. eigenvalues -- 0.50508 0.53445 0.55277 0.58163 0.60597 Alpha virt. eigenvalues -- 0.63187 0.64236 0.66658 0.69530 0.70358 Alpha virt. eigenvalues -- 0.76160 0.78429 0.81877 0.85720 0.89421 Alpha virt. eigenvalues -- 0.94406 0.97379 1.01830 1.05496 1.06168 Alpha virt. eigenvalues -- 1.10704 1.15957 1.22474 1.24555 1.30357 Alpha virt. eigenvalues -- 1.31135 1.37337 1.43823 1.47490 1.51637 Alpha virt. eigenvalues -- 1.52269 1.60402 1.66688 1.69693 1.73474 Alpha virt. eigenvalues -- 1.74455 1.78168 1.81023 1.86426 1.92444 Alpha virt. eigenvalues -- 1.98548 2.02416 2.05983 2.11469 2.13403 Alpha virt. eigenvalues -- 2.17100 2.19970 2.22841 2.24823 2.26385 Alpha virt. eigenvalues -- 2.30524 2.31837 2.33618 2.39345 2.42987 Alpha virt. eigenvalues -- 2.46371 2.53183 2.61237 2.70613 2.72335 Alpha virt. eigenvalues -- 2.75124 2.77423 2.79779 2.95738 3.13752 Alpha virt. eigenvalues -- 3.21359 3.25020 3.29785 3.34618 3.38863 Alpha virt. eigenvalues -- 3.41899 3.46879 3.51032 3.53893 3.55018 Alpha virt. eigenvalues -- 3.74992 3.90354 4.18980 4.21336 4.40040 Alpha virt. eigenvalues -- 5.04250 5.39267 5.75164 6.87525 6.97251 Alpha virt. eigenvalues -- 7.02172 7.15022 7.31268 7.90551 17.32889 Alpha virt. eigenvalues -- 17.37600 17.55463 23.84599 23.93252 49.93430 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960134 0.210411 -0.003313 -0.024371 -0.058588 -0.022582 2 C 0.210411 5.162085 0.076483 0.012567 0.419937 0.397122 3 S -0.003313 0.076483 15.907268 0.284129 -0.034155 -0.040289 4 H -0.024371 0.012567 0.284129 0.634307 0.004507 -0.010808 5 H -0.058588 0.419937 -0.034155 0.004507 0.558313 -0.027778 6 H -0.022582 0.397122 -0.040289 -0.010808 -0.027778 0.564736 7 O 0.188069 0.006451 -0.030062 0.001160 0.007166 -0.005679 8 H -0.010208 -0.028739 0.031311 -0.000198 0.000395 0.000133 9 H 0.407400 -0.022469 -0.014019 0.000043 -0.004338 0.006825 10 H 0.413375 -0.046481 0.015281 -0.000217 -0.000053 -0.006957 7 8 9 10 1 C 0.188069 -0.010208 0.407400 0.413375 2 C 0.006451 -0.028739 -0.022469 -0.046481 3 S -0.030062 0.031311 -0.014019 0.015281 4 H 0.001160 -0.000198 0.000043 -0.000217 5 H 0.007166 0.000395 -0.004338 -0.000053 6 H -0.005679 0.000133 0.006825 -0.006957 7 O 8.076753 0.274063 -0.042121 -0.054038 8 H 0.274063 0.471873 -0.010098 0.010702 9 H -0.042121 -0.010098 0.611127 -0.042650 10 H -0.054038 0.010702 -0.042650 0.598767 Mulliken charges: 1 1 C -0.060326 2 C -0.187368 3 S -0.192635 4 H 0.098883 5 H 0.134594 6 H 0.145276 7 O -0.421762 8 H 0.260767 9 H 0.110301 10 H 0.112270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162245 2 C 0.092502 3 S -0.093752 7 O -0.160995 APT charges: 1 1 C 0.438322 2 C 0.141709 3 S -0.147445 4 H 0.026699 5 H -0.013921 6 H -0.029657 7 O -0.598571 8 H 0.264997 9 H -0.050262 10 H -0.031872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356188 2 C 0.098132 3 S -0.120746 7 O -0.333573 Electronic spatial extent (au): = 444.3118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2541 Y= 0.8377 Z= -0.0174 Tot= 0.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9850 YY= -29.6603 ZZ= -32.8752 XY= 3.2248 XZ= 1.9499 YZ= 0.4583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8115 YY= 4.5132 ZZ= 1.2983 XY= 3.2248 XZ= 1.9499 YZ= 0.4583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5035 YYY= -5.8372 ZZZ= -1.9061 XYY= 0.7541 XXY= 2.9507 XXZ= 1.6628 XZZ= 1.4617 YZZ= 0.0203 YYZ= -0.3532 XYZ= -3.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7367 YYYY= -123.2971 ZZZZ= -65.5295 XXXY= 19.1346 XXXZ= -1.0760 YYYX= -5.8870 YYYZ= 2.4157 ZZZX= 2.1409 ZZZY= 1.2708 XXYY= -86.7625 XXZZ= -78.9671 YYZZ= -33.8678 XXYZ= 0.6810 YYXZ= 1.9937 ZZXY= -0.3323 N-N= 1.671035028568D+02 E-N=-1.644086984429D+03 KE= 5.521130967022D+02 Exact polarizability: 58.091 3.487 50.912 0.398 -0.529 44.550 Approx polarizability: 76.394 6.040 75.655 -1.795 1.067 66.663 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 0.000489060 0.000320636 0.000523175 2 6 -0.000861147 0.000500429 -0.000041905 3 16 0.000335113 0.000118797 -0.000267977 4 1 -0.000202289 -0.000144172 0.000081826 5 1 -0.000241773 0.000031921 -0.000105693 6 1 0.000008046 -0.000023360 -0.000004197 7 8 0.000321343 -0.000749216 -0.000251671 8 1 -0.000006260 -0.000015234 0.000001563 9 1 0.000090808 -0.000022580 0.000043598 10 1 0.000067098 -0.000017221 0.000021282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861147 RMS 0.000299525 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 167.0424913877 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000075 -0.000038 -0.000086 Rot= 1.000000 0.000066 -0.000038 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) = -553.314772955 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.28462786D+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=83404586. 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= 4.24D+01 1.80D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85479 -19.13149 -10.22902 -10.21283 -7.94115 Alpha occ. eigenvalues -- -5.90490 -5.90150 -5.89516 -1.03393 -0.80432 Alpha occ. eigenvalues -- -0.71215 -0.61823 -0.52562 -0.47295 -0.46456 Alpha occ. eigenvalues -- -0.42398 -0.39029 -0.35982 -0.33171 -0.29420 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01121 0.00030 0.01823 0.02818 0.03422 Alpha virt. eigenvalues -- 0.04042 0.06387 0.06832 0.07134 0.08730 Alpha virt. eigenvalues -- 0.09994 0.10391 0.12704 0.13981 0.15802 Alpha virt. eigenvalues -- 0.16367 0.16858 0.18928 0.20716 0.22189 Alpha virt. eigenvalues -- 0.24047 0.24815 0.25880 0.27502 0.29660 Alpha virt. eigenvalues -- 0.31025 0.31955 0.33483 0.35849 0.37003 Alpha virt. eigenvalues -- 0.40819 0.42204 0.43536 0.45155 0.49275 Alpha virt. eigenvalues -- 0.50505 0.53394 0.55271 0.58229 0.60565 Alpha virt. eigenvalues -- 0.63187 0.64267 0.66665 0.69519 0.70314 Alpha virt. eigenvalues -- 0.76186 0.78415 0.81867 0.85705 0.89499 Alpha virt. eigenvalues -- 0.94264 0.97457 1.01864 1.05546 1.06107 Alpha virt. eigenvalues -- 1.10704 1.15968 1.22431 1.24500 1.30344 Alpha virt. eigenvalues -- 1.31058 1.37279 1.43872 1.47470 1.51588 Alpha virt. eigenvalues -- 1.52233 1.60361 1.66651 1.69673 1.73416 Alpha virt. eigenvalues -- 1.74443 1.78040 1.81024 1.86412 1.92389 Alpha virt. eigenvalues -- 1.98539 2.02457 2.06073 2.11467 2.13403 Alpha virt. eigenvalues -- 2.17046 2.20007 2.22854 2.24857 2.26358 Alpha virt. eigenvalues -- 2.30539 2.31781 2.33548 2.39415 2.42947 Alpha virt. eigenvalues -- 2.46333 2.53050 2.61139 2.70577 2.72401 Alpha virt. eigenvalues -- 2.75021 2.77432 2.79702 2.95675 3.13604 Alpha virt. eigenvalues -- 3.21311 3.25025 3.29826 3.34528 3.38960 Alpha virt. eigenvalues -- 3.41889 3.46859 3.50954 3.53850 3.55047 Alpha virt. eigenvalues -- 3.74864 3.90348 4.18946 4.21375 4.39805 Alpha virt. eigenvalues -- 5.04223 5.39063 5.75065 6.87509 6.97190 Alpha virt. eigenvalues -- 7.02117 7.15025 7.31268 7.90515 17.32891 Alpha virt. eigenvalues -- 17.37585 17.55463 23.84500 23.93166 49.93423 Alpha virt. eigenvalues -- 189.06414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961701 0.208109 -0.004321 -0.024268 -0.058184 -0.022387 2 C 0.208109 5.164337 0.076138 0.013191 0.419704 0.396519 3 S -0.004321 0.076138 15.909155 0.283579 -0.034206 -0.039982 4 H -0.024268 0.013191 0.283579 0.634188 0.004453 -0.010694 5 H -0.058184 0.419704 -0.034206 0.004453 0.558007 -0.027806 6 H -0.022387 0.396519 -0.039982 -0.010694 -0.027806 0.564856 7 O 0.188814 0.006489 -0.029879 0.001079 0.007128 -0.005673 8 H -0.010463 -0.028689 0.031506 -0.000200 0.000395 0.000136 9 H 0.406949 -0.022145 -0.013638 0.000036 -0.004260 0.006788 10 H 0.413361 -0.046796 0.015427 -0.000215 -0.000002 -0.007044 7 8 9 10 1 C 0.188814 -0.010463 0.406949 0.413361 2 C 0.006489 -0.028689 -0.022145 -0.046796 3 S -0.029879 0.031506 -0.013638 0.015427 4 H 0.001079 -0.000200 0.000036 -0.000215 5 H 0.007128 0.000395 -0.004260 -0.000002 6 H -0.005673 0.000136 0.006788 -0.007044 7 O 8.076335 0.274103 -0.042050 -0.054265 8 H 0.274103 0.471904 -0.009945 0.010702 9 H -0.042050 -0.009945 0.610485 -0.042589 10 H -0.054265 0.010702 -0.042589 0.599216 Mulliken charges: 1 1 C -0.059310 2 C -0.186858 3 S -0.193780 4 H 0.098850 5 H 0.134770 6 H 0.145287 7 O -0.422080 8 H 0.260550 9 H 0.110368 10 H 0.112204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163262 2 C 0.093199 3 S -0.094931 7 O -0.161530 APT charges: 1 1 C 0.438063 2 C 0.141632 3 S -0.147545 4 H 0.026318 5 H -0.013553 6 H -0.029491 7 O -0.598165 8 H 0.264788 9 H -0.049877 10 H -0.032170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356016 2 C 0.098587 3 S -0.121226 7 O -0.333377 Electronic spatial extent (au): = 444.5468 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2516 Y= 0.8358 Z= -0.0201 Tot= 0.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9985 YY= -29.6309 ZZ= -32.8809 XY= 3.2261 XZ= 1.9592 YZ= 0.4593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8284 YY= 4.5392 ZZ= 1.2892 XY= 3.2261 XZ= 1.9592 YZ= 0.4593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5119 YYY= -5.8591 ZZZ= -1.8895 XYY= 0.7282 XXY= 2.9141 XXZ= 1.6459 XZZ= 1.4927 YZZ= 0.0308 YYZ= -0.3674 XYZ= -3.6551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0776 YYYY= -123.3452 ZZZZ= -65.5355 XXXY= 19.1639 XXXZ= -1.0286 YYYX= -5.9069 YYYZ= 2.4235 ZZZX= 2.1519 ZZZY= 1.2763 XXYY= -86.7685 XXZZ= -78.9844 YYZZ= -33.8959 XXYZ= 0.6897 YYXZ= 1.9921 ZZXY= -0.2959 N-N= 1.670424913877D+02 E-N=-1.643963148647D+03 KE= 5.521081937222D+02 Exact polarizability: 58.113 3.487 50.965 0.406 -0.528 44.552 Approx polarizability: 76.393 6.054 75.764 -1.761 1.063 66.631 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 0.000827876 0.000409752 -0.000241614 2 6 -0.000495564 -0.000563805 -0.000021680 3 16 -0.000076408 0.000270859 0.000044120 4 1 0.000173632 0.000140722 -0.000078133 5 1 -0.000045111 -0.000053433 0.000011892 6 1 -0.000211101 -0.000039208 -0.000007096 7 8 -0.000039643 -0.000229226 -0.000028636 8 1 -0.000100497 0.000133536 0.000095595 9 1 -0.000173118 -0.000137257 -0.000030028 10 1 0.000139935 0.000068060 0.000255582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827876 RMS 0.000251345 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 167.0527212464 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000075 0.000038 0.000086 Rot= 1.000000 -0.000066 0.000038 -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) = -553.314772987 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.28316086D+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=83404586. 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= 4.23D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.62D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 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 -- -88.85494 -19.13145 -10.22919 -10.21271 -7.94132 Alpha occ. eigenvalues -- -5.90506 -5.90166 -5.89533 -1.03387 -0.80442 Alpha occ. eigenvalues -- -0.71195 -0.61805 -0.52552 -0.47282 -0.46440 Alpha occ. eigenvalues -- -0.42394 -0.39019 -0.36012 -0.33224 -0.29400 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01142 0.00049 0.01813 0.02815 0.03424 Alpha virt. eigenvalues -- 0.04037 0.06381 0.06833 0.07146 0.08753 Alpha virt. eigenvalues -- 0.09991 0.10385 0.12738 0.13990 0.15790 Alpha virt. eigenvalues -- 0.16366 0.16890 0.18919 0.20671 0.22153 Alpha virt. eigenvalues -- 0.24056 0.24788 0.25876 0.27517 0.29668 Alpha virt. eigenvalues -- 0.31035 0.31935 0.33474 0.35838 0.37034 Alpha virt. eigenvalues -- 0.40812 0.42185 0.43507 0.45189 0.49254 Alpha virt. eigenvalues -- 0.50503 0.53398 0.55277 0.58145 0.60576 Alpha virt. eigenvalues -- 0.63154 0.64229 0.66625 0.69526 0.70341 Alpha virt. eigenvalues -- 0.76213 0.78360 0.81920 0.85753 0.89451 Alpha virt. eigenvalues -- 0.94369 0.97372 1.01786 1.05473 1.06176 Alpha virt. eigenvalues -- 1.10684 1.15991 1.22384 1.24566 1.30254 Alpha virt. eigenvalues -- 1.31089 1.37279 1.43738 1.47483 1.51649 Alpha virt. eigenvalues -- 1.52255 1.60443 1.66704 1.69761 1.73470 Alpha virt. eigenvalues -- 1.74403 1.78292 1.80896 1.86434 1.92440 Alpha virt. eigenvalues -- 1.98502 2.02466 2.05940 2.11399 2.13403 Alpha virt. eigenvalues -- 2.17076 2.19945 2.22819 2.24744 2.26376 Alpha virt. eigenvalues -- 2.30504 2.31900 2.33601 2.39338 2.42973 Alpha virt. eigenvalues -- 2.46363 2.53208 2.61268 2.70577 2.72262 Alpha virt. eigenvalues -- 2.75033 2.77468 2.79701 2.95707 3.13533 Alpha virt. eigenvalues -- 3.21416 3.24876 3.29760 3.34483 3.39009 Alpha virt. eigenvalues -- 3.41856 3.46716 3.50999 3.53773 3.54969 Alpha virt. eigenvalues -- 3.74930 3.90238 4.18910 4.21264 4.39328 Alpha virt. eigenvalues -- 5.04226 5.39198 5.74786 6.87485 6.97289 Alpha virt. eigenvalues -- 7.02087 7.14858 7.31283 7.90574 17.32893 Alpha virt. eigenvalues -- 17.37603 17.55477 23.84359 23.93210 49.93413 Alpha virt. eigenvalues -- 189.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958481 0.211405 -0.002443 -0.024233 -0.058092 -0.022261 2 C 0.211405 5.161774 0.075696 0.012494 0.419558 0.396933 3 S -0.002443 0.075696 15.907989 0.284076 -0.034532 -0.040419 4 H -0.024233 0.012494 0.284076 0.634293 0.004530 -0.010876 5 H -0.058092 0.419558 -0.034532 0.004530 0.558368 -0.027720 6 H -0.022261 0.396933 -0.040419 -0.010876 -0.027720 0.564556 7 O 0.187710 0.006360 -0.030099 0.001128 0.007125 -0.005740 8 H -0.009969 -0.028802 0.031338 -0.000195 0.000401 0.000153 9 H 0.407792 -0.022921 -0.014040 0.000041 -0.004250 0.006777 10 H 0.413419 -0.046052 0.015106 -0.000214 -0.000026 -0.006765 7 8 9 10 1 C 0.187710 -0.009969 0.407792 0.413419 2 C 0.006360 -0.028802 -0.022921 -0.046052 3 S -0.030099 0.031338 -0.014040 0.015106 4 H 0.001128 -0.000195 0.000041 -0.000214 5 H 0.007125 0.000401 -0.004250 -0.000026 6 H -0.005740 0.000153 0.006777 -0.006765 7 O 8.077263 0.273839 -0.042090 -0.053610 8 H 0.273839 0.471978 -0.010172 0.010640 9 H -0.042090 -0.010172 0.610871 -0.042554 10 H -0.053610 0.010640 -0.042554 0.597528 Mulliken charges: 1 1 C -0.061810 2 C -0.186445 3 S -0.192672 4 H 0.098955 5 H 0.134637 6 H 0.145360 7 O -0.421887 8 H 0.260790 9 H 0.110544 10 H 0.112529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161263 2 C 0.093551 3 S -0.093717 7 O -0.161097 APT charges: 1 1 C 0.438163 2 C 0.140271 3 S -0.146463 4 H 0.026622 5 H -0.014003 6 H -0.029541 7 O -0.598297 8 H 0.264842 9 H -0.050244 10 H -0.031351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356569 2 C 0.096727 3 S -0.119841 7 O -0.333455 Electronic spatial extent (au): = 444.5120 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2603 Y= 0.8448 Z= -0.0144 Tot= 0.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9711 YY= -29.6762 ZZ= -32.8776 XY= 3.2400 XZ= 1.9610 YZ= 0.4549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7962 YY= 4.4988 ZZ= 1.2974 XY= 3.2400 XZ= 1.9610 YZ= 0.4549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5277 YYY= -5.8067 ZZZ= -1.9135 XYY= 0.7183 XXY= 3.0018 XXZ= 1.6594 XZZ= 1.4529 YZZ= 0.0128 YYZ= -0.3492 XYZ= -3.6449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8017 YYYY= -123.4029 ZZZZ= -65.5425 XXXY= 19.3043 XXXZ= -1.1061 YYYX= -5.7785 YYYZ= 2.3963 ZZZX= 2.0975 ZZZY= 1.2554 XXYY= -86.8007 XXZZ= -79.0149 YYZZ= -33.8886 XXYZ= 0.6881 YYXZ= 1.9913 ZZXY= -0.3233 N-N= 1.670527212464D+02 E-N=-1.643981595151D+03 KE= 5.521073687003D+02 Exact polarizability: 58.103 3.453 50.901 0.417 -0.525 44.546 Approx polarizability: 76.396 5.971 75.639 -1.759 1.078 66.655 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 -0.000821133 -0.000406587 0.000250462 2 6 0.000494683 0.000568736 0.000016499 3 16 0.000074944 -0.000275737 -0.000049008 4 1 -0.000174361 -0.000137916 0.000077601 5 1 0.000045482 0.000053418 -0.000010659 6 1 0.000212247 0.000041060 0.000010784 7 8 0.000034559 0.000222309 0.000032037 8 1 0.000105634 -0.000128255 -0.000100421 9 1 0.000172948 0.000136330 0.000021288 10 1 -0.000145004 -0.000073358 -0.000248582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821133 RMS 0.000250906 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 167.0587314620 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000123 -0.000041 0.000063 Rot= 1.000000 0.000058 0.000009 -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) = -553.314771334 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 0.28052971D+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=83404586. 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= 4.23D+01 1.80D+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= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85490 -19.13150 -10.22904 -10.21281 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90161 -5.89528 -1.03371 -0.80462 Alpha occ. eigenvalues -- -0.71225 -0.61806 -0.52553 -0.47309 -0.46467 Alpha occ. eigenvalues -- -0.42383 -0.39057 -0.36002 -0.33185 -0.29407 Alpha occ. eigenvalues -- -0.25493 Alpha virt. eigenvalues -- -0.01126 0.00036 0.01819 0.02810 0.03424 Alpha virt. eigenvalues -- 0.04033 0.06385 0.06835 0.07136 0.08737 Alpha virt. eigenvalues -- 0.09990 0.10389 0.12703 0.13981 0.15789 Alpha virt. eigenvalues -- 0.16367 0.16871 0.18920 0.20658 0.22201 Alpha virt. eigenvalues -- 0.24062 0.24801 0.25905 0.27519 0.29654 Alpha virt. eigenvalues -- 0.31011 0.31949 0.33480 0.35847 0.37039 Alpha virt. eigenvalues -- 0.40803 0.42183 0.43521 0.45158 0.49276 Alpha virt. eigenvalues -- 0.50523 0.53377 0.55273 0.58165 0.60584 Alpha virt. eigenvalues -- 0.63178 0.64218 0.66637 0.69530 0.70286 Alpha virt. eigenvalues -- 0.76210 0.78378 0.81893 0.85766 0.89498 Alpha virt. eigenvalues -- 0.94269 0.97415 1.01812 1.05532 1.06182 Alpha virt. eigenvalues -- 1.10697 1.16024 1.22452 1.24536 1.30321 Alpha virt. eigenvalues -- 1.31093 1.37295 1.43758 1.47452 1.51604 Alpha virt. eigenvalues -- 1.52238 1.60356 1.66600 1.69741 1.73463 Alpha virt. eigenvalues -- 1.74470 1.78157 1.80978 1.86437 1.92494 Alpha virt. eigenvalues -- 1.98468 2.02552 2.05968 2.11334 2.13475 Alpha virt. eigenvalues -- 2.17046 2.19988 2.22844 2.24794 2.26378 Alpha virt. eigenvalues -- 2.30483 2.31838 2.33583 2.39408 2.42978 Alpha virt. eigenvalues -- 2.46362 2.53096 2.61254 2.70597 2.72372 Alpha virt. eigenvalues -- 2.75066 2.77481 2.79800 2.95730 3.13836 Alpha virt. eigenvalues -- 3.21366 3.24964 3.29617 3.34463 3.38861 Alpha virt. eigenvalues -- 3.41848 3.46758 3.51016 3.53909 3.54974 Alpha virt. eigenvalues -- 3.74919 3.90303 4.18970 4.21289 4.39979 Alpha virt. eigenvalues -- 5.04225 5.39166 5.74729 6.87469 6.97294 Alpha virt. eigenvalues -- 7.02097 7.14853 7.31296 7.90539 17.32888 Alpha virt. eigenvalues -- 17.37584 17.55478 23.84560 23.93134 49.93413 Alpha virt. eigenvalues -- 189.06434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961100 0.207939 -0.001945 -0.024345 -0.057977 -0.022113 2 C 0.207939 5.163829 0.075223 0.013439 0.419779 0.396562 3 S -0.001945 0.075223 15.909011 0.283482 -0.034460 -0.040455 4 H -0.024345 0.013439 0.283482 0.634099 0.004453 -0.010787 5 H -0.057977 0.419779 -0.034460 0.004453 0.557977 -0.027792 6 H -0.022113 0.396562 -0.040455 -0.010787 -0.027792 0.564929 7 O 0.188147 0.006906 -0.030320 0.001083 0.007085 -0.005813 8 H -0.010003 -0.028701 0.031481 -0.000205 0.000398 0.000148 9 H 0.407880 -0.022990 -0.014035 0.000034 -0.004296 0.006859 10 H 0.413086 -0.046116 0.015241 -0.000213 -0.000028 -0.006950 7 8 9 10 1 C 0.188147 -0.010003 0.407880 0.413086 2 C 0.006906 -0.028701 -0.022990 -0.046116 3 S -0.030320 0.031481 -0.014035 0.015241 4 H 0.001083 -0.000205 0.000034 -0.000213 5 H 0.007085 0.000398 -0.004296 -0.000028 6 H -0.005813 0.000148 0.006859 -0.006950 7 O 8.077160 0.273634 -0.042195 -0.053614 8 H 0.273634 0.472083 -0.010113 0.010639 9 H -0.042195 -0.010113 0.610834 -0.042525 10 H -0.053614 0.010639 -0.042525 0.597953 Mulliken charges: 1 1 C -0.061770 2 C -0.185872 3 S -0.193225 4 H 0.098958 5 H 0.134859 6 H 0.145411 7 O -0.422072 8 H 0.260638 9 H 0.110546 10 H 0.112526 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161302 2 C 0.094399 3 S -0.094267 7 O -0.161434 APT charges: 1 1 C 0.437006 2 C 0.141169 3 S -0.147103 4 H 0.026365 5 H -0.013393 6 H -0.029606 7 O -0.597714 8 H 0.264694 9 H -0.049990 10 H -0.031429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355588 2 C 0.098169 3 S -0.120737 7 O -0.333020 Electronic spatial extent (au): = 444.4897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2595 Y= 0.8462 Z= -0.0190 Tot= 0.8853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9907 YY= -29.6466 ZZ= -32.8917 XY= 3.2510 XZ= 1.9654 YZ= 0.4588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8144 YY= 4.5297 ZZ= 1.2846 XY= 3.2510 XZ= 1.9654 YZ= 0.4588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5156 YYY= -5.7833 ZZZ= -1.9067 XYY= 0.7055 XXY= 2.9674 XXZ= 1.6254 XZZ= 1.4732 YZZ= 0.0120 YYZ= -0.3557 XYZ= -3.6599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8640 YYYY= -123.3876 ZZZZ= -65.5060 XXXY= 19.2699 XXXZ= -1.0179 YYYX= -5.7969 YYYZ= 2.4036 ZZZX= 2.1374 ZZZY= 1.2550 XXYY= -86.7724 XXZZ= -79.0035 YYZZ= -33.9102 XXYZ= 0.6984 YYXZ= 2.0175 ZZXY= -0.3201 N-N= 1.670587314620D+02 E-N=-1.643993933765D+03 KE= 5.521091127987D+02 Exact polarizability: 58.098 3.477 50.946 0.416 -0.520 44.538 Approx polarizability: 76.383 6.029 75.736 -1.733 1.083 66.613 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 0.000669475 -0.000600773 0.000991631 2 6 -0.000611532 -0.000256277 -0.001202871 3 16 -0.000199956 0.000109596 0.000455146 4 1 0.000224213 0.000192226 -0.000103448 5 1 -0.000104383 -0.000115943 0.000087913 6 1 -0.000020638 0.000215195 -0.000081571 7 8 -0.000310432 0.000596888 -0.000012767 8 1 0.000102650 -0.000115368 -0.000093782 9 1 0.000182558 0.000132585 0.000087266 10 1 0.000068044 -0.000158130 -0.000127519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202871 RMS 0.000396291 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 167.0365539362 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= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000123 0.000041 -0.000063 Rot= 1.000000 -0.000058 -0.000009 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) = -553.314771359 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 0.28709535D+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=83404586. 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= 4.24D+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= 6.22D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85483 -19.13145 -10.22916 -10.21274 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90156 -5.89521 -1.03409 -0.80412 Alpha occ. eigenvalues -- -0.71184 -0.61823 -0.52561 -0.47267 -0.46429 Alpha occ. eigenvalues -- -0.42408 -0.38990 -0.35991 -0.33211 -0.29413 Alpha occ. eigenvalues -- -0.25472 Alpha virt. eigenvalues -- -0.01137 0.00043 0.01818 0.02823 0.03422 Alpha virt. eigenvalues -- 0.04046 0.06383 0.06830 0.07144 0.08746 Alpha virt. eigenvalues -- 0.09995 0.10388 0.12739 0.13989 0.15803 Alpha virt. eigenvalues -- 0.16366 0.16877 0.18928 0.20728 0.22141 Alpha virt. eigenvalues -- 0.24040 0.24804 0.25851 0.27499 0.29674 Alpha virt. eigenvalues -- 0.31048 0.31941 0.33477 0.35840 0.36998 Alpha virt. eigenvalues -- 0.40828 0.42206 0.43522 0.45187 0.49251 Alpha virt. eigenvalues -- 0.50487 0.53417 0.55275 0.58209 0.60557 Alpha virt. eigenvalues -- 0.63166 0.64278 0.66652 0.69516 0.70368 Alpha virt. eigenvalues -- 0.76189 0.78399 0.81891 0.85692 0.89455 Alpha virt. eigenvalues -- 0.94364 0.97415 1.01836 1.05489 1.06101 Alpha virt. eigenvalues -- 1.10692 1.15935 1.22362 1.24530 1.30277 Alpha virt. eigenvalues -- 1.31054 1.37263 1.43852 1.47501 1.51635 Alpha virt. eigenvalues -- 1.52250 1.60449 1.66761 1.69690 1.73424 Alpha virt. eigenvalues -- 1.74376 1.78177 1.80939 1.86409 1.92334 Alpha virt. eigenvalues -- 1.98573 2.02373 2.06043 2.11532 2.13329 Alpha virt. eigenvalues -- 2.17077 2.19963 2.22828 2.24807 2.26356 Alpha virt. eigenvalues -- 2.30557 2.31843 2.33567 2.39352 2.42946 Alpha virt. eigenvalues -- 2.46334 2.53160 2.61153 2.70558 2.72290 Alpha virt. eigenvalues -- 2.74988 2.77418 2.79604 2.95650 3.13304 Alpha virt. eigenvalues -- 3.21361 3.24939 3.29961 3.34550 3.39110 Alpha virt. eigenvalues -- 3.41896 3.46820 3.50937 3.53715 3.55040 Alpha virt. eigenvalues -- 3.74876 3.90283 4.18885 4.21354 4.39153 Alpha virt. eigenvalues -- 5.04224 5.39094 5.75123 6.87525 6.97185 Alpha virt. eigenvalues -- 7.02107 7.15031 7.31255 7.90550 17.32895 Alpha virt. eigenvalues -- 17.37603 17.55463 23.84301 23.93243 49.93423 Alpha virt. eigenvalues -- 189.06445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959065 0.211580 -0.004805 -0.024158 -0.058298 -0.022534 2 C 0.211580 5.162306 0.076605 0.012247 0.419479 0.396879 3 S -0.004805 0.076605 15.908119 0.284173 -0.034279 -0.039945 4 H -0.024158 0.012247 0.284173 0.634381 0.004529 -0.010782 5 H -0.058298 0.419479 -0.034279 0.004529 0.558402 -0.027733 6 H -0.022534 0.396879 -0.039945 -0.010782 -0.027733 0.564485 7 O 0.188368 0.005940 -0.029653 0.001124 0.007168 -0.005600 8 H -0.010426 -0.028792 0.031361 -0.000190 0.000397 0.000141 9 H 0.406870 -0.022087 -0.013644 0.000043 -0.004213 0.006706 10 H 0.413695 -0.046726 0.015290 -0.000216 -0.000000 -0.006857 7 8 9 10 1 C 0.188368 -0.010426 0.406870 0.413695 2 C 0.005940 -0.028792 -0.022087 -0.046726 3 S -0.029653 0.031361 -0.013644 0.015290 4 H 0.001124 -0.000190 0.000043 -0.000216 5 H 0.007168 0.000397 -0.004213 -0.000000 6 H -0.005600 0.000141 0.006706 -0.006857 7 O 8.076435 0.274311 -0.041942 -0.054261 8 H 0.274311 0.471795 -0.010003 0.010702 9 H -0.041942 -0.010003 0.610520 -0.042619 10 H -0.054261 0.010702 -0.042619 0.598789 Mulliken charges: 1 1 C -0.059357 2 C -0.187431 3 S -0.193223 4 H 0.098848 5 H 0.134546 6 H 0.145238 7 O -0.421891 8 H 0.260701 9 H 0.110367 10 H 0.112203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163213 2 C 0.092353 3 S -0.094376 7 O -0.161190 APT charges: 1 1 C 0.439228 2 C 0.140722 3 S -0.146905 4 H 0.026579 5 H -0.014163 6 H -0.029425 7 O -0.598749 8 H 0.264937 9 H -0.050133 10 H -0.032091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357004 2 C 0.097134 3 S -0.120326 7 O -0.333813 Electronic spatial extent (au): = 444.5690 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2524 Y= 0.8343 Z= -0.0155 Tot= 0.8718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9789 YY= -29.6604 ZZ= -32.8668 XY= 3.2151 XZ= 1.9548 YZ= 0.4553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8102 YY= 4.5083 ZZ= 1.3019 XY= 3.2151 XZ= 1.9548 YZ= 0.4553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5241 YYY= -5.8824 ZZZ= -1.8961 XYY= 0.7411 XXY= 2.9484 XXZ= 1.6799 XZZ= 1.4724 YZZ= 0.0316 YYZ= -0.3609 XYZ= -3.6402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0153 YYYY= -123.3604 ZZZZ= -65.5719 XXXY= 19.1982 XXXZ= -1.1171 YYYX= -5.8882 YYYZ= 2.4160 ZZZX= 2.1121 ZZZY= 1.2767 XXYY= -86.7969 XXZZ= -78.9958 YYZZ= -33.8742 XXYZ= 0.6793 YYXZ= 1.9658 ZZXY= -0.2991 N-N= 1.670365539362D+02 E-N=-1.643950976821D+03 KE= 5.521064872061D+02 Exact polarizability: 58.117 3.463 50.921 0.407 -0.533 44.561 Approx polarizability: 76.406 5.995 75.667 -1.787 1.058 66.673 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 -0.000657917 0.000602126 -0.000983623 2 6 0.000602367 0.000264277 0.001196329 3 16 0.000198884 -0.000113238 -0.000460620 4 1 -0.000224221 -0.000189416 0.000102919 5 1 0.000105611 0.000113314 -0.000088612 6 1 0.000021243 -0.000212912 0.000085032 7 8 0.000306422 -0.000604517 0.000013883 8 1 -0.000098985 0.000118677 0.000090461 9 1 -0.000182624 -0.000134726 -0.000088362 10 1 -0.000070781 0.000156414 0.000132592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196329 RMS 0.000394585 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 167.0862567945 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= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000023 -0.000126 -0.000015 Rot= 1.000000 0.000040 -0.000017 0.000015 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) = -553.314771168 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 0.28540732D+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=83404586. 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= 4.23D+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= 6.20D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.66D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85479 -19.13156 -10.22899 -10.21272 -7.94116 Alpha occ. eigenvalues -- -5.90491 -5.90150 -5.89517 -1.03487 -0.80418 Alpha occ. eigenvalues -- -0.71187 -0.61837 -0.52593 -0.47292 -0.46469 Alpha occ. eigenvalues -- -0.42407 -0.39058 -0.35982 -0.33166 -0.29409 Alpha occ. eigenvalues -- -0.25472 Alpha virt. eigenvalues -- -0.01122 0.00045 0.01826 0.02816 0.03431 Alpha virt. eigenvalues -- 0.04036 0.06392 0.06835 0.07143 0.08747 Alpha virt. eigenvalues -- 0.09995 0.10391 0.12717 0.13982 0.15798 Alpha virt. eigenvalues -- 0.16369 0.16861 0.18935 0.20762 0.22203 Alpha virt. eigenvalues -- 0.24062 0.24803 0.25894 0.27517 0.29659 Alpha virt. eigenvalues -- 0.31014 0.31954 0.33486 0.35845 0.37026 Alpha virt. eigenvalues -- 0.40812 0.42198 0.43528 0.45171 0.49275 Alpha virt. eigenvalues -- 0.50523 0.53407 0.55273 0.58215 0.60583 Alpha virt. eigenvalues -- 0.63194 0.64271 0.66664 0.69530 0.70315 Alpha virt. eigenvalues -- 0.76230 0.78367 0.81926 0.85737 0.89496 Alpha virt. eigenvalues -- 0.94277 0.97412 1.01790 1.05481 1.06149 Alpha virt. eigenvalues -- 1.10694 1.15954 1.22415 1.24544 1.30285 Alpha virt. eigenvalues -- 1.31087 1.37312 1.43856 1.47468 1.51598 Alpha virt. eigenvalues -- 1.52274 1.60395 1.66692 1.69769 1.73414 Alpha virt. eigenvalues -- 1.74464 1.78213 1.80990 1.86441 1.92403 Alpha virt. eigenvalues -- 1.98515 2.02538 2.06059 2.11506 2.13462 Alpha virt. eigenvalues -- 2.17202 2.20045 2.22863 2.24798 2.26383 Alpha virt. eigenvalues -- 2.30525 2.31874 2.33614 2.39466 2.43001 Alpha virt. eigenvalues -- 2.46439 2.53129 2.61213 2.70556 2.72351 Alpha virt. eigenvalues -- 2.74981 2.77467 2.79693 2.95766 3.13523 Alpha virt. eigenvalues -- 3.21423 3.24892 3.29845 3.34474 3.39162 Alpha virt. eigenvalues -- 3.41882 3.46752 3.51020 3.53772 3.55067 Alpha virt. eigenvalues -- 3.74883 3.90278 4.18935 4.21317 4.39309 Alpha virt. eigenvalues -- 5.04240 5.39350 5.75436 6.87541 6.97230 Alpha virt. eigenvalues -- 7.02186 7.15089 7.31222 7.90546 17.32901 Alpha virt. eigenvalues -- 17.37597 17.55481 23.84379 23.93405 49.93411 Alpha virt. eigenvalues -- 189.06443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958514 0.210190 -0.002908 -0.024283 -0.057789 -0.022126 2 C 0.210190 5.163259 0.075231 0.013230 0.419534 0.396651 3 S -0.002908 0.075231 15.909332 0.283505 -0.034315 -0.040440 4 H -0.024283 0.013230 0.283505 0.634401 0.004469 -0.010827 5 H -0.057789 0.419534 -0.034315 0.004469 0.557884 -0.027761 6 H -0.022126 0.396651 -0.040440 -0.010827 -0.027761 0.564789 7 O 0.188173 0.006415 -0.029983 0.001092 0.007095 -0.005704 8 H -0.010166 -0.028924 0.031535 -0.000193 0.000399 0.000146 9 H 0.407621 -0.022691 -0.013871 0.000037 -0.004203 0.006781 10 H 0.413603 -0.046508 0.015270 -0.000213 0.000002 -0.006864 7 8 9 10 1 C 0.188173 -0.010166 0.407621 0.413603 2 C 0.006415 -0.028924 -0.022691 -0.046508 3 S -0.029983 0.031535 -0.013871 0.015270 4 H 0.001092 -0.000193 0.000037 -0.000213 5 H 0.007095 0.000399 -0.004203 0.000002 6 H -0.005704 0.000146 0.006781 -0.006864 7 O 8.076705 0.274109 -0.042386 -0.054326 8 H 0.274109 0.471756 -0.010148 0.010745 9 H -0.042386 -0.010148 0.611446 -0.042639 10 H -0.054326 0.010745 -0.042639 0.598783 Mulliken charges: 1 1 C -0.060829 2 C -0.186387 3 S -0.193356 4 H 0.098783 5 H 0.134685 6 H 0.145355 7 O -0.421190 8 H 0.260742 9 H 0.110052 10 H 0.112146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161370 2 C 0.093652 3 S -0.094574 7 O -0.160449 APT charges: 1 1 C 0.440020 2 C 0.140455 3 S -0.147050 4 H 0.026247 5 H -0.013622 6 H -0.029706 7 O -0.598952 8 H 0.265356 9 H -0.050714 10 H -0.032033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357272 2 C 0.097127 3 S -0.120803 7 O -0.333597 Electronic spatial extent (au): = 444.4565 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2488 Y= 0.8291 Z= -0.0224 Tot= 0.8659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9746 YY= -29.6436 ZZ= -32.8897 XY= 3.2141 XZ= 1.9637 YZ= 0.4592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8053 YY= 4.5258 ZZ= 1.2796 XY= 3.2141 XZ= 1.9637 YZ= 0.4592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5842 YYY= -5.8438 ZZZ= -1.9125 XYY= 0.7279 XXY= 2.9231 XXZ= 1.6383 XZZ= 1.4744 YZZ= 0.0095 YYZ= -0.3594 XYZ= -3.6528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9208 YYYY= -123.2213 ZZZZ= -65.5462 XXXY= 19.1656 XXXZ= -1.0690 YYYX= -5.8910 YYYZ= 2.4415 ZZZX= 2.0935 ZZZY= 1.2863 XXYY= -86.7490 XXZZ= -79.0154 YYZZ= -33.8871 XXYZ= 0.6991 YYXZ= 1.9934 ZZXY= -0.3306 N-N= 1.670862567945D+02 E-N=-1.644050964888D+03 KE= 5.521112996082D+02 Exact polarizability: 58.106 3.482 50.925 0.429 -0.530 44.548 Approx polarizability: 76.383 6.030 75.685 -1.714 1.063 66.625 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 -0.000738505 0.001495167 0.000608573 2 6 0.000457325 -0.000428723 -0.000343356 3 16 -0.000246583 0.000009458 0.000372277 4 1 0.000138525 0.000129683 -0.000071843 5 1 -0.000044186 -0.000112078 0.000100495 6 1 0.000183616 0.000166351 -0.000003204 7 8 0.000442236 -0.001550111 -0.000696495 8 1 -0.000050601 0.000006170 0.000021640 9 1 -0.000019447 0.000136365 0.000044088 10 1 -0.000122380 0.000147718 -0.000032174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550111 RMS 0.000487652 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 167.0092499324 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000023 0.000126 0.000015 Rot= 1.000000 -0.000040 0.000017 -0.000015 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) = -553.314771247 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 0.28251524D+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=83404586. 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= 4.24D+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= 6.23D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85494 -19.13139 -10.22921 -10.21283 -7.94131 Alpha occ. eigenvalues -- -5.90505 -5.90166 -5.89532 -1.03293 -0.80457 Alpha occ. eigenvalues -- -0.71223 -0.61792 -0.52521 -0.47284 -0.46427 Alpha occ. eigenvalues -- -0.42385 -0.38991 -0.36011 -0.33230 -0.29411 Alpha occ. eigenvalues -- -0.25493 Alpha virt. eigenvalues -- -0.01140 0.00033 0.01810 0.02816 0.03416 Alpha virt. eigenvalues -- 0.04042 0.06375 0.06831 0.07137 0.08735 Alpha virt. eigenvalues -- 0.09991 0.10386 0.12725 0.13989 0.15794 Alpha virt. eigenvalues -- 0.16365 0.16887 0.18912 0.20619 0.22145 Alpha virt. eigenvalues -- 0.24041 0.24801 0.25863 0.27502 0.29668 Alpha virt. eigenvalues -- 0.31045 0.31936 0.33471 0.35842 0.37011 Alpha virt. eigenvalues -- 0.40819 0.42191 0.43515 0.45174 0.49253 Alpha virt. eigenvalues -- 0.50486 0.53388 0.55276 0.58160 0.60559 Alpha virt. eigenvalues -- 0.63149 0.64224 0.66625 0.69516 0.70339 Alpha virt. eigenvalues -- 0.76169 0.78410 0.81860 0.85721 0.89455 Alpha virt. eigenvalues -- 0.94357 0.97418 1.01858 1.05539 1.06133 Alpha virt. eigenvalues -- 1.10694 1.16006 1.22399 1.24522 1.30313 Alpha virt. eigenvalues -- 1.31060 1.37247 1.43754 1.47485 1.51640 Alpha virt. eigenvalues -- 1.52213 1.60409 1.66668 1.69662 1.73473 Alpha virt. eigenvalues -- 1.74383 1.78119 1.80927 1.86405 1.92424 Alpha virt. eigenvalues -- 1.98525 2.02386 2.05954 2.11359 2.13342 Alpha virt. eigenvalues -- 2.16919 2.19910 2.22810 2.24802 2.26351 Alpha virt. eigenvalues -- 2.30517 2.31809 2.33537 2.39294 2.42921 Alpha virt. eigenvalues -- 2.46259 2.53128 2.61193 2.70598 2.72310 Alpha virt. eigenvalues -- 2.75074 2.77432 2.79709 2.95618 3.13616 Alpha virt. eigenvalues -- 3.21306 3.25007 3.29743 3.34538 3.38802 Alpha virt. eigenvalues -- 3.41861 3.46823 3.50933 3.53853 3.54949 Alpha virt. eigenvalues -- 3.74911 3.90310 4.18920 4.21327 4.39824 Alpha virt. eigenvalues -- 5.04210 5.38905 5.74427 6.87454 6.97249 Alpha virt. eigenvalues -- 7.02018 7.14795 7.31327 7.90543 17.32883 Alpha virt. eigenvalues -- 17.37591 17.55460 23.84481 23.92975 49.93426 Alpha virt. eigenvalues -- 189.06437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961678 0.209314 -0.003849 -0.024221 -0.058492 -0.022522 2 C 0.209314 5.162853 0.076614 0.012459 0.419730 0.396797 3 S -0.003849 0.076614 15.907790 0.284150 -0.034423 -0.039960 4 H -0.024221 0.012459 0.284150 0.634080 0.004514 -0.010741 5 H -0.058492 0.419730 -0.034423 0.004514 0.558493 -0.027764 6 H -0.022522 0.396797 -0.039960 -0.010741 -0.027764 0.564624 7 O 0.188348 0.006436 -0.029995 0.001115 0.007158 -0.005709 8 H -0.010268 -0.028566 0.031309 -0.000201 0.000397 0.000143 9 H 0.407126 -0.022378 -0.013806 0.000040 -0.004306 0.006784 10 H 0.413178 -0.046334 0.015261 -0.000216 -0.000029 -0.006944 7 8 9 10 1 C 0.188348 -0.010268 0.407126 0.413178 2 C 0.006436 -0.028566 -0.022378 -0.046334 3 S -0.029995 0.031309 -0.013806 0.015261 4 H 0.001115 -0.000201 0.000040 -0.000216 5 H 0.007158 0.000397 -0.004306 -0.000029 6 H -0.005709 0.000143 0.006784 -0.006944 7 O 8.076874 0.273835 -0.041754 -0.053550 8 H 0.273835 0.472126 -0.009969 0.010597 9 H -0.041754 -0.009969 0.609914 -0.042506 10 H -0.053550 0.010597 -0.042506 0.597963 Mulliken charges: 1 1 C -0.060294 2 C -0.186926 3 S -0.193090 4 H 0.099021 5 H 0.134722 6 H 0.145292 7 O -0.422757 8 H 0.260597 9 H 0.110856 10 H 0.112580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163142 2 C 0.093088 3 S -0.094070 7 O -0.162160 APT charges: 1 1 C 0.436246 2 C 0.141421 3 S -0.146950 4 H 0.026694 5 H -0.013935 6 H -0.029324 7 O -0.597524 8 H 0.264277 9 H -0.049414 10 H -0.031491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355342 2 C 0.098162 3 S -0.120256 7 O -0.333247 Electronic spatial extent (au): = 444.6021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2631 Y= 0.8514 Z= -0.0121 Tot= 0.8912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9950 YY= -29.6634 ZZ= -32.8688 XY= 3.2520 XZ= 1.9566 YZ= 0.4550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8193 YY= 4.5123 ZZ= 1.3070 XY= 3.2520 XZ= 1.9566 YZ= 0.4550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4556 YYY= -5.8219 ZZZ= -1.8904 XYY= 0.7187 XXY= 2.9926 XXZ= 1.6670 XZZ= 1.4712 YZZ= 0.0341 YYZ= -0.3572 XYZ= -3.6473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9579 YYYY= -123.5270 ZZZZ= -65.5315 XXXY= 19.3024 XXXZ= -1.0659 YYYX= -5.7939 YYYZ= 2.3781 ZZZX= 2.1560 ZZZY= 1.2454 XXYY= -86.8204 XXZZ= -78.9838 YYZZ= -33.8974 XXYZ= 0.6784 YYXZ= 1.9899 ZZXY= -0.2886 N-N= 1.670092499324D+02 E-N=-1.643894426661D+03 KE= 5.521043751269D+02 Exact polarizability: 58.109 3.458 50.942 0.394 -0.523 44.550 Approx polarizability: 76.405 5.994 75.719 -1.807 1.079 66.661 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 0.000734425 -0.001469099 -0.000595545 2 6 -0.000459452 0.000431508 0.000338539 3 16 0.000245584 -0.000011464 -0.000375102 4 1 -0.000138118 -0.000127461 0.000069330 5 1 0.000044394 0.000110830 -0.000100508 6 1 -0.000182318 -0.000164346 0.000007426 7 8 -0.000435946 0.001519276 0.000686254 8 1 0.000051874 -0.000004970 -0.000024157 9 1 0.000017355 -0.000137329 -0.000041750 10 1 0.000122202 -0.000146946 0.000035512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519276 RMS 0.000480324 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 167.0378158184 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000055 -0.000112 -0.000038 Rot= 1.000000 0.000031 -0.000017 -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) = -553.314769551 A.U. after 8 cycles NFock= 8 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 0.28442898D+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=83404586. 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= 4.23D+01 1.80D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85476 -19.13140 -10.22921 -10.21274 -7.94113 Alpha occ. eigenvalues -- -5.90487 -5.90147 -5.89514 -1.03350 -0.80446 Alpha occ. eigenvalues -- -0.71214 -0.61825 -0.52571 -0.47275 -0.46446 Alpha occ. eigenvalues -- -0.42384 -0.39033 -0.35971 -0.33179 -0.29415 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01127 0.00036 0.01820 0.02819 0.03422 Alpha virt. eigenvalues -- 0.04041 0.06379 0.06836 0.07141 0.08740 Alpha virt. eigenvalues -- 0.09992 0.10394 0.12719 0.13978 0.15797 Alpha virt. eigenvalues -- 0.16376 0.16860 0.18930 0.20677 0.22194 Alpha virt. eigenvalues -- 0.24071 0.24788 0.25900 0.27494 0.29668 Alpha virt. eigenvalues -- 0.31027 0.31956 0.33490 0.35848 0.37014 Alpha virt. eigenvalues -- 0.40819 0.42184 0.43512 0.45178 0.49258 Alpha virt. eigenvalues -- 0.50508 0.53357 0.55291 0.58202 0.60596 Alpha virt. eigenvalues -- 0.63157 0.64283 0.66632 0.69540 0.70332 Alpha virt. eigenvalues -- 0.76230 0.78381 0.81967 0.85750 0.89519 Alpha virt. eigenvalues -- 0.94305 0.97399 1.01753 1.05506 1.06176 Alpha virt. eigenvalues -- 1.10718 1.15997 1.22413 1.24579 1.30330 Alpha virt. eigenvalues -- 1.31017 1.37254 1.43798 1.47477 1.51651 Alpha virt. eigenvalues -- 1.52244 1.60440 1.66719 1.69670 1.73388 Alpha virt. eigenvalues -- 1.74402 1.78283 1.80939 1.86421 1.92269 Alpha virt. eigenvalues -- 1.98519 2.02555 2.05991 2.11539 2.13443 Alpha virt. eigenvalues -- 2.16962 2.20019 2.22829 2.24768 2.26350 Alpha virt. eigenvalues -- 2.30533 2.31893 2.33565 2.39374 2.42945 Alpha virt. eigenvalues -- 2.46372 2.53264 2.61088 2.70476 2.72289 Alpha virt. eigenvalues -- 2.74995 2.77364 2.79761 2.95796 3.13625 Alpha virt. eigenvalues -- 3.21279 3.24943 3.29678 3.34506 3.39063 Alpha virt. eigenvalues -- 3.41801 3.46702 3.50987 3.53826 3.55009 Alpha virt. eigenvalues -- 3.74904 3.90240 4.18909 4.21323 4.39772 Alpha virt. eigenvalues -- 5.04203 5.38867 5.75009 6.87538 6.97117 Alpha virt. eigenvalues -- 7.02040 7.15096 7.31271 7.90530 17.32905 Alpha virt. eigenvalues -- 17.37608 17.55485 23.84456 23.93151 49.93423 Alpha virt. eigenvalues -- 189.06419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961437 0.207553 -0.003090 -0.024367 -0.058296 -0.022109 2 C 0.207553 5.165093 0.075805 0.012980 0.419731 0.396860 3 S -0.003090 0.075805 15.909005 0.283840 -0.034416 -0.040681 4 H -0.024367 0.012980 0.283840 0.634391 0.004491 -0.010830 5 H -0.058296 0.419731 -0.034416 0.004491 0.558125 -0.027725 6 H -0.022109 0.396860 -0.040681 -0.010830 -0.027725 0.564615 7 O 0.188487 0.006583 -0.029797 0.001084 0.007172 -0.005720 8 H -0.010027 -0.028771 0.031188 -0.000184 0.000393 0.000137 9 H 0.406312 -0.022105 -0.013833 0.000036 -0.004290 0.006798 10 H 0.413832 -0.046288 0.015169 -0.000213 -0.000011 -0.006877 7 8 9 10 1 C 0.188487 -0.010027 0.406312 0.413832 2 C 0.006583 -0.028771 -0.022105 -0.046288 3 S -0.029797 0.031188 -0.013833 0.015169 4 H 0.001084 -0.000184 0.000036 -0.000213 5 H 0.007172 0.000393 -0.004290 -0.000011 6 H -0.005720 0.000137 0.006798 -0.006877 7 O 8.076252 0.274395 -0.041757 -0.054226 8 H 0.274395 0.471559 -0.009908 0.010619 9 H -0.041757 -0.009908 0.610787 -0.042600 10 H -0.054226 0.010619 -0.042600 0.598044 Mulliken charges: 1 1 C -0.059733 2 C -0.187443 3 S -0.193189 4 H 0.098771 5 H 0.134826 6 H 0.145531 7 O -0.422474 8 H 0.260599 9 H 0.110560 10 H 0.112550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163378 2 C 0.092914 3 S -0.094418 7 O -0.161875 APT charges: 1 1 C 0.438030 2 C 0.141066 3 S -0.147024 4 H 0.026284 5 H -0.013724 6 H -0.029478 7 O -0.598547 8 H 0.264659 9 H -0.049966 10 H -0.031299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356766 2 C 0.097864 3 S -0.120740 7 O -0.333889 Electronic spatial extent (au): = 444.5590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2521 Y= 0.8369 Z= -0.0191 Tot= 0.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9817 YY= -29.6383 ZZ= -32.8828 XY= 3.2235 XZ= 1.9675 YZ= 0.4707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8141 YY= 4.5293 ZZ= 1.2848 XY= 3.2235 XZ= 1.9675 YZ= 0.4707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5508 YYY= -5.8853 ZZZ= -1.9030 XYY= 0.7524 XXY= 2.9585 XXZ= 1.6436 XZZ= 1.4622 YZZ= 0.0335 YYZ= -0.3584 XYZ= -3.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9346 YYYY= -123.3185 ZZZZ= -65.5326 XXXY= 19.2779 XXXZ= -1.0508 YYYX= -5.9230 YYYZ= 2.3967 ZZZX= 2.1400 ZZZY= 1.2502 XXYY= -86.7564 XXZZ= -79.0296 YYZZ= -33.9000 XXYZ= 0.6898 YYXZ= 2.0025 ZZXY= -0.3095 N-N= 1.670378158184D+02 E-N=-1.643954414099D+03 KE= 5.521071168985D+02 Exact polarizability: 58.105 3.472 50.945 0.410 -0.506 44.547 Approx polarizability: 76.391 6.028 75.716 -1.749 1.116 66.636 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 0.000221971 -0.000795421 -0.000190516 2 6 -0.000656360 0.000136806 -0.000427650 3 16 -0.000055724 -0.000062849 0.000283986 4 1 0.000062706 0.000041133 -0.000017770 5 1 0.000032876 0.000031418 -0.000019816 6 1 0.000442636 0.000164684 -0.000002486 7 8 0.000236548 0.000211647 0.000160256 8 1 -0.000243501 0.000372795 0.000230077 9 1 0.000268988 -0.000388561 -0.000004466 10 1 -0.000310139 0.000288348 -0.000011616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795421 RMS 0.000285790 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 167.0573546623 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000055 0.000112 0.000038 Rot= 1.000000 -0.000031 0.000017 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) = -553.314769550 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 0.28352300D+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=83404586. 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= 4.23D+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= 6.21D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85497 -19.13155 -10.22899 -10.21281 -7.94134 Alpha occ. eigenvalues -- -5.90508 -5.90169 -5.89535 -1.03430 -0.80428 Alpha occ. eigenvalues -- -0.71196 -0.61804 -0.52543 -0.47302 -0.46449 Alpha occ. eigenvalues -- -0.42407 -0.39015 -0.36022 -0.33216 -0.29405 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01136 0.00043 0.01816 0.02813 0.03424 Alpha virt. eigenvalues -- 0.04037 0.06388 0.06829 0.07139 0.08743 Alpha virt. eigenvalues -- 0.09993 0.10382 0.12724 0.13992 0.15795 Alpha virt. eigenvalues -- 0.16356 0.16888 0.18917 0.20708 0.22148 Alpha virt. eigenvalues -- 0.24033 0.24815 0.25856 0.27524 0.29660 Alpha virt. eigenvalues -- 0.31032 0.31934 0.33467 0.35839 0.37024 Alpha virt. eigenvalues -- 0.40813 0.42205 0.43532 0.45167 0.49271 Alpha virt. eigenvalues -- 0.50500 0.53435 0.55256 0.58172 0.60545 Alpha virt. eigenvalues -- 0.63182 0.64214 0.66658 0.69505 0.70323 Alpha virt. eigenvalues -- 0.76169 0.78395 0.81819 0.85711 0.89431 Alpha virt. eigenvalues -- 0.94329 0.97431 1.01895 1.05513 1.06108 Alpha virt. eigenvalues -- 1.10671 1.15962 1.22401 1.24486 1.30268 Alpha virt. eigenvalues -- 1.31131 1.37304 1.43814 1.47476 1.51585 Alpha virt. eigenvalues -- 1.52246 1.60364 1.66632 1.69762 1.73497 Alpha virt. eigenvalues -- 1.74448 1.78043 1.80988 1.86426 1.92560 Alpha virt. eigenvalues -- 1.98521 2.02365 2.06020 2.11328 2.13361 Alpha virt. eigenvalues -- 2.17167 2.19934 2.22843 2.24831 2.26386 Alpha virt. eigenvalues -- 2.30503 2.31792 2.33583 2.39380 2.42976 Alpha virt. eigenvalues -- 2.46325 2.52975 2.61331 2.70677 2.72378 Alpha virt. eigenvalues -- 2.75060 2.77533 2.79645 2.95587 3.13514 Alpha virt. eigenvalues -- 3.21449 3.24957 3.29900 3.34503 3.38908 Alpha virt. eigenvalues -- 3.41946 3.46876 3.50968 3.53799 3.55004 Alpha virt. eigenvalues -- 3.74889 3.90344 4.18945 4.21314 4.39361 Alpha virt. eigenvalues -- 5.04246 5.39395 5.74838 6.87455 6.97360 Alpha virt. eigenvalues -- 7.02163 7.14790 7.31279 7.90560 17.32878 Alpha virt. eigenvalues -- 17.37580 17.55455 23.84402 23.93225 49.93412 Alpha virt. eigenvalues -- 189.06460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958755 0.211970 -0.003676 -0.024135 -0.057982 -0.022539 2 C 0.211970 5.161007 0.076050 0.012706 0.419535 0.396584 3 S -0.003676 0.076050 15.908105 0.283818 -0.034322 -0.039721 4 H -0.024135 0.012706 0.283818 0.634089 0.004492 -0.010738 5 H -0.057982 0.419535 -0.034322 0.004492 0.558250 -0.027801 6 H -0.022539 0.396584 -0.039721 -0.010738 -0.027801 0.564799 7 O 0.188040 0.006253 -0.030183 0.001123 0.007081 -0.005693 8 H -0.010410 -0.028722 0.031660 -0.000211 0.000403 0.000152 9 H 0.408439 -0.022969 -0.013843 0.000041 -0.004219 0.006767 10 H 0.412941 -0.046553 0.015363 -0.000216 -0.000017 -0.006930 7 8 9 10 1 C 0.188040 -0.010410 0.408439 0.412941 2 C 0.006253 -0.028722 -0.022969 -0.046553 3 S -0.030183 0.031660 -0.013843 0.015363 4 H 0.001123 -0.000211 0.000041 -0.000216 5 H 0.007081 0.000403 -0.004219 -0.000017 6 H -0.005693 0.000152 0.006767 -0.006930 7 O 8.077360 0.273544 -0.042383 -0.053650 8 H 0.273544 0.472324 -0.010210 0.010723 9 H -0.042383 -0.010210 0.610566 -0.042543 10 H -0.053650 0.010723 -0.042543 0.598702 Mulliken charges: 1 1 C -0.061404 2 C -0.185861 3 S -0.193251 4 H 0.099032 5 H 0.134580 6 H 0.145119 7 O -0.421494 8 H 0.260746 9 H 0.110353 10 H 0.112180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161129 2 C 0.093838 3 S -0.094219 7 O -0.160748 APT charges: 1 1 C 0.438213 2 C 0.140817 3 S -0.146976 4 H 0.026657 5 H -0.013832 6 H -0.029549 7 O -0.597926 8 H 0.264976 9 H -0.050157 10 H -0.032222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355834 2 C 0.097436 3 S -0.120319 7 O -0.332951 Electronic spatial extent (au): = 444.4999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2598 Y= 0.8436 Z= -0.0154 Tot= 0.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9879 YY= -29.6688 ZZ= -32.8758 XY= 3.2424 XZ= 1.9527 YZ= 0.4436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8104 YY= 4.5087 ZZ= 1.3017 XY= 3.2424 XZ= 1.9527 YZ= 0.4436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4887 YYY= -5.7807 ZZZ= -1.8998 XYY= 0.6941 XXY= 2.9570 XXZ= 1.6615 XZZ= 1.4832 YZZ= 0.0099 YYZ= -0.3582 XYZ= -3.6604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9444 YYYY= -123.4296 ZZZZ= -65.5458 XXXY= 19.1895 XXXZ= -1.0842 YYYX= -5.7627 YYYZ= 2.4233 ZZZX= 2.1095 ZZZY= 1.2817 XXYY= -86.8131 XXZZ= -78.9698 YYZZ= -33.8846 XXYZ= 0.6877 YYXZ= 1.9806 ZZXY= -0.3098 N-N= 1.670573546623D+02 E-N=-1.643990210515D+03 KE= 5.521084215776D+02 Exact polarizability: 58.111 3.468 50.923 0.413 -0.547 44.551 Approx polarizability: 76.399 5.996 75.687 -1.772 1.024 66.651 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 -0.000213135 0.000807060 0.000199145 2 6 0.000654384 -0.000133755 0.000413462 3 16 0.000054417 0.000061575 -0.000285661 4 1 -0.000061979 -0.000039889 0.000014445 5 1 -0.000032731 -0.000032132 0.000021090 6 1 -0.000441238 -0.000163662 0.000013770 7 8 -0.000250078 -0.000230466 -0.000156267 8 1 0.000256105 -0.000363371 -0.000239505 9 1 -0.000269680 0.000388895 0.000000925 10 1 0.000303934 -0.000294256 0.000018597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807060 RMS 0.000286940 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 167.0712069933 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000012 -0.000107 -0.000041 Rot= 1.000000 -0.000043 0.000026 -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) = -553.314768707 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.27918260D+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=83404586. 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= 4.24D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 5.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85485 -19.13145 -10.22899 -10.21270 -7.94122 Alpha occ. eigenvalues -- -5.90497 -5.90157 -5.89523 -1.03405 -0.80444 Alpha occ. eigenvalues -- -0.71206 -0.61822 -0.52565 -0.47347 -0.46449 Alpha occ. eigenvalues -- -0.42371 -0.38979 -0.35990 -0.33222 -0.29408 Alpha occ. eigenvalues -- -0.25485 Alpha virt. eigenvalues -- -0.01137 0.00036 0.01821 0.02817 0.03424 Alpha virt. eigenvalues -- 0.04036 0.06376 0.06836 0.07140 0.08740 Alpha virt. eigenvalues -- 0.09997 0.10396 0.12737 0.14003 0.15788 Alpha virt. eigenvalues -- 0.16367 0.16879 0.18939 0.20705 0.22187 Alpha virt. eigenvalues -- 0.24057 0.24782 0.25890 0.27524 0.29673 Alpha virt. eigenvalues -- 0.31030 0.31937 0.33477 0.35869 0.37019 Alpha virt. eigenvalues -- 0.40824 0.42191 0.43537 0.45165 0.49264 Alpha virt. eigenvalues -- 0.50524 0.53379 0.55278 0.58224 0.60589 Alpha virt. eigenvalues -- 0.63178 0.64281 0.66630 0.69513 0.70332 Alpha virt. eigenvalues -- 0.76187 0.78385 0.81979 0.85748 0.89508 Alpha virt. eigenvalues -- 0.94255 0.97391 1.01765 1.05573 1.06119 Alpha virt. eigenvalues -- 1.10703 1.16043 1.22423 1.24565 1.30302 Alpha virt. eigenvalues -- 1.31109 1.37274 1.43822 1.47498 1.51640 Alpha virt. eigenvalues -- 1.52265 1.60469 1.66557 1.69856 1.73421 Alpha virt. eigenvalues -- 1.74445 1.78239 1.80983 1.86410 1.92414 Alpha virt. eigenvalues -- 1.98529 2.02444 2.06153 2.11513 2.13467 Alpha virt. eigenvalues -- 2.17092 2.19963 2.22837 2.24788 2.26334 Alpha virt. eigenvalues -- 2.30526 2.31862 2.33565 2.39408 2.43023 Alpha virt. eigenvalues -- 2.46406 2.53130 2.61233 2.70562 2.72224 Alpha virt. eigenvalues -- 2.75003 2.77519 2.79732 2.95802 3.13762 Alpha virt. eigenvalues -- 3.21264 3.25109 3.29720 3.34395 3.38972 Alpha virt. eigenvalues -- 3.41840 3.46772 3.51009 3.53838 3.55046 Alpha virt. eigenvalues -- 3.74938 3.90278 4.18928 4.21397 4.39797 Alpha virt. eigenvalues -- 5.04237 5.39117 5.75113 6.87523 6.97216 Alpha virt. eigenvalues -- 7.02112 7.15047 7.31276 7.90548 17.32893 Alpha virt. eigenvalues -- 17.37602 17.55463 23.84476 23.93272 49.93417 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958428 0.209098 -0.002345 -0.024364 -0.057362 -0.022755 2 C 0.209098 5.165124 0.074911 0.012898 0.419267 0.396539 3 S -0.002345 0.074911 15.909142 0.283855 -0.034990 -0.039903 4 H -0.024364 0.012898 0.283855 0.634261 0.004530 -0.010797 5 H -0.057362 0.419267 -0.034990 0.004530 0.558110 -0.027652 6 H -0.022755 0.396539 -0.039903 -0.010797 -0.027652 0.564911 7 O 0.188715 0.006314 -0.030026 0.001113 0.007106 -0.005640 8 H -0.009998 -0.028871 0.031353 -0.000184 0.000399 0.000141 9 H 0.407513 -0.022717 -0.013918 0.000037 -0.004255 0.006846 10 H 0.413797 -0.046476 0.015231 -0.000215 -0.000009 -0.006921 7 8 9 10 1 C 0.188715 -0.009998 0.407513 0.413797 2 C 0.006314 -0.028871 -0.022717 -0.046476 3 S -0.030026 0.031353 -0.013918 0.015231 4 H 0.001113 -0.000184 0.000037 -0.000215 5 H 0.007106 0.000399 -0.004255 -0.000009 6 H -0.005640 0.000141 0.006846 -0.006921 7 O 8.076913 0.274061 -0.042296 -0.054202 8 H 0.274061 0.471818 -0.010097 0.010679 9 H -0.042296 -0.010097 0.611268 -0.042540 10 H -0.054202 0.010679 -0.042540 0.598284 Mulliken charges: 1 1 C -0.060728 2 C -0.186086 3 S -0.193311 4 H 0.098865 5 H 0.134855 6 H 0.145231 7 O -0.422058 8 H 0.260699 9 H 0.110159 10 H 0.112372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161803 2 C 0.094001 3 S -0.094446 7 O -0.161359 APT charges: 1 1 C 0.438372 2 C 0.140812 3 S -0.147000 4 H 0.026436 5 H -0.013539 6 H -0.029680 7 O -0.598362 8 H 0.264852 9 H -0.050357 10 H -0.031534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356481 2 C 0.097593 3 S -0.120564 7 O -0.333510 Electronic spatial extent (au): = 444.4658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2563 Y= 0.8370 Z= -0.0181 Tot= 0.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9696 YY= -29.6545 ZZ= -32.8863 XY= 3.2149 XZ= 1.9454 YZ= 0.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7995 YY= 4.5156 ZZ= 1.2839 XY= 3.2149 XZ= 1.9454 YZ= 0.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5268 YYY= -5.8522 ZZZ= -1.8983 XYY= 0.7225 XXY= 2.9689 XXZ= 1.6609 XZZ= 1.4712 YZZ= 0.0174 YYZ= -0.3574 XYZ= -3.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8437 YYYY= -123.3160 ZZZZ= -65.5347 XXXY= 19.2525 XXXZ= -1.0490 YYYX= -5.9137 YYYZ= 2.4100 ZZZX= 2.1279 ZZZY= 1.2746 XXYY= -86.7410 XXZZ= -79.0068 YYZZ= -33.8834 XXYZ= 0.6854 YYXZ= 1.9904 ZZXY= -0.2976 N-N= 1.670712069933D+02 E-N=-1.644021572460D+03 KE= 5.521105308837D+02 Exact polarizability: 58.110 3.459 50.908 0.389 -0.537 44.546 Approx polarizability: 76.416 5.994 75.658 -1.812 1.051 66.644 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 0.000307969 0.000035806 0.001162765 2 6 -0.000591652 0.000041144 -0.000504628 3 16 0.000239395 -0.000218928 -0.000366800 4 1 -0.000130759 -0.000130807 0.000067555 5 1 0.000746765 0.000197246 0.000060971 6 1 -0.000455459 -0.000008531 -0.000057519 7 8 0.000102753 -0.000377800 -0.000491623 8 1 -0.000097557 0.000127433 0.000081023 9 1 0.000077187 0.000155174 0.000102454 10 1 -0.000198643 0.000179262 -0.000054197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162765 RMS 0.000350551 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 167.0239949958 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000012 0.000107 0.000041 Rot= 1.000000 0.000043 -0.000026 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) = -553.314768690 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.28769067D+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=83404586. 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= 4.23D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85488 -19.13150 -10.22921 -10.21285 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90159 -5.89526 -1.03376 -0.80431 Alpha occ. eigenvalues -- -0.71203 -0.61806 -0.52549 -0.47230 -0.46448 Alpha occ. eigenvalues -- -0.42421 -0.39068 -0.36004 -0.33175 -0.29412 Alpha occ. eigenvalues -- -0.25480 Alpha virt. eigenvalues -- -0.01125 0.00042 0.01815 0.02815 0.03422 Alpha virt. eigenvalues -- 0.04042 0.06392 0.06830 0.07140 0.08743 Alpha virt. eigenvalues -- 0.09989 0.10380 0.12705 0.13967 0.15804 Alpha virt. eigenvalues -- 0.16365 0.16869 0.18909 0.20680 0.22155 Alpha virt. eigenvalues -- 0.24044 0.24821 0.25869 0.27494 0.29655 Alpha virt. eigenvalues -- 0.31030 0.31952 0.33480 0.35818 0.37018 Alpha virt. eigenvalues -- 0.40808 0.42198 0.43506 0.45181 0.49265 Alpha virt. eigenvalues -- 0.50484 0.53415 0.55270 0.58150 0.60552 Alpha virt. eigenvalues -- 0.63165 0.64214 0.66658 0.69530 0.70320 Alpha virt. eigenvalues -- 0.76212 0.78391 0.81807 0.85709 0.89443 Alpha virt. eigenvalues -- 0.94381 0.97439 1.01884 1.05446 1.06164 Alpha virt. eigenvalues -- 1.10686 1.15918 1.22391 1.24500 1.30291 Alpha virt. eigenvalues -- 1.31042 1.37284 1.43789 1.47454 1.51594 Alpha virt. eigenvalues -- 1.52227 1.60335 1.66800 1.69570 1.73467 Alpha virt. eigenvalues -- 1.74401 1.78091 1.80939 1.86436 1.92416 Alpha virt. eigenvalues -- 1.98507 2.02486 2.05857 2.11353 2.13338 Alpha virt. eigenvalues -- 2.17030 2.19988 2.22835 2.24809 2.26398 Alpha virt. eigenvalues -- 2.30516 2.31820 2.33583 2.39344 2.42898 Alpha virt. eigenvalues -- 2.46287 2.53126 2.61173 2.70595 2.72435 Alpha virt. eigenvalues -- 2.75053 2.77388 2.79672 2.95582 3.13376 Alpha virt. eigenvalues -- 3.21459 3.24782 3.29863 3.34620 3.39005 Alpha virt. eigenvalues -- 3.41904 3.46803 3.50947 3.53788 3.54967 Alpha virt. eigenvalues -- 3.74857 3.90307 4.18922 4.21243 4.39337 Alpha virt. eigenvalues -- 5.04212 5.39144 5.74740 6.87471 6.97263 Alpha virt. eigenvalues -- 7.02091 7.14839 7.31276 7.90542 17.32890 Alpha virt. eigenvalues -- 17.37586 17.55477 23.84379 23.93103 49.93419 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961744 0.210415 -0.004425 -0.024140 -0.058916 -0.021894 2 C 0.210415 5.161025 0.076944 0.012794 0.419976 0.396907 3 S -0.004425 0.076944 15.907978 0.283797 -0.033753 -0.040498 4 H -0.024140 0.012794 0.283797 0.634221 0.004453 -0.010771 5 H -0.058916 0.419976 -0.033753 0.004453 0.558282 -0.027873 6 H -0.021894 0.396907 -0.040498 -0.010771 -0.027873 0.564507 7 O 0.187808 0.006531 -0.029949 0.001093 0.007147 -0.005772 8 H -0.010433 -0.028624 0.031493 -0.000210 0.000398 0.000147 9 H 0.407232 -0.022351 -0.013760 0.000040 -0.004254 0.006720 10 H 0.412989 -0.046374 0.015301 -0.000214 -0.000018 -0.006886 7 8 9 10 1 C 0.187808 -0.010433 0.407232 0.412989 2 C 0.006531 -0.028624 -0.022351 -0.046374 3 S -0.029949 0.031493 -0.013760 0.015301 4 H 0.001093 -0.000210 0.000040 -0.000214 5 H 0.007147 0.000398 -0.004254 -0.000018 6 H -0.005772 0.000147 0.006720 -0.006886 7 O 8.076681 0.273883 -0.041843 -0.053671 8 H 0.273883 0.472062 -0.010018 0.010663 9 H -0.041843 -0.010018 0.610086 -0.042604 10 H -0.053671 0.010663 -0.042604 0.598456 Mulliken charges: 1 1 C -0.060380 2 C -0.187243 3 S -0.193128 4 H 0.098939 5 H 0.134557 6 H 0.145413 7 O -0.421909 8 H 0.260640 9 H 0.110754 10 H 0.112358 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162732 2 C 0.092727 3 S -0.094189 7 O -0.161269 APT charges: 1 1 C 0.437870 2 C 0.141058 3 S -0.147004 4 H 0.026504 5 H -0.014007 6 H -0.029347 7 O -0.598108 8 H 0.264780 9 H -0.049764 10 H -0.031983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356123 2 C 0.097704 3 S -0.120499 7 O -0.333328 Electronic spatial extent (au): = 444.5932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2556 Y= 0.8434 Z= -0.0164 Tot= 0.8815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9999 YY= -29.6528 ZZ= -32.8723 XY= 3.2512 XZ= 1.9749 YZ= 0.4588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8249 YY= 4.5222 ZZ= 1.3027 XY= 3.2512 XZ= 1.9749 YZ= 0.4588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5127 YYY= -5.8145 ZZZ= -1.9045 XYY= 0.7242 XXY= 2.9471 XXZ= 1.6443 XZZ= 1.4743 YZZ= 0.0261 YYZ= -0.3592 XYZ= -3.6420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0358 YYYY= -123.4350 ZZZZ= -65.5430 XXXY= 19.2154 XXXZ= -1.0858 YYYX= -5.7710 YYYZ= 2.4096 ZZZX= 2.1219 ZZZY= 1.2572 XXYY= -86.8284 XXZZ= -78.9924 YYZZ= -33.9014 XXYZ= 0.6922 YYXZ= 1.9930 ZZXY= -0.3216 N-N= 1.670239949958D+02 E-N=-1.643923111141D+03 KE= 5.521050199496D+02 Exact polarizability: 58.105 3.482 50.959 0.434 -0.516 44.552 Approx polarizability: 76.373 6.031 75.746 -1.708 1.090 66.643 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 -0.000301456 -0.000035684 -0.001157190 2 6 0.000584054 -0.000016083 0.000504965 3 16 -0.000241549 0.000214632 0.000365381 4 1 0.000131363 0.000132250 -0.000070735 5 1 -0.000740188 -0.000215625 -0.000069700 6 1 0.000455334 0.000011367 0.000062504 7 8 -0.000103876 0.000373370 0.000492144 8 1 0.000098838 -0.000125870 -0.000083988 9 1 -0.000078548 -0.000156860 -0.000101502 10 1 0.000196028 -0.000181496 0.000058121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157190 RMS 0.000349130 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 167.0536874677 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000267 0.000000 -0.000000 Rot= 1.000000 0.000038 -0.000027 -0.000051 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) = -553.314767393 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 0.28328309D+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=83404586. 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= 4.24D+01 1.81D+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= 6.25D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85465 -19.13167 -10.22921 -10.21286 -7.94102 Alpha occ. eigenvalues -- -5.90476 -5.90137 -5.89504 -1.03418 -0.80438 Alpha occ. eigenvalues -- -0.71200 -0.61811 -0.52569 -0.47314 -0.46440 Alpha occ. eigenvalues -- -0.42457 -0.38995 -0.36013 -0.33173 -0.29430 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01133 0.00042 0.01819 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04038 0.06379 0.06830 0.07139 0.08729 Alpha virt. eigenvalues -- 0.09993 0.10393 0.12713 0.14011 0.15773 Alpha virt. eigenvalues -- 0.16371 0.16880 0.18915 0.20702 0.22215 Alpha virt. eigenvalues -- 0.24042 0.24788 0.25890 0.27519 0.29678 Alpha virt. eigenvalues -- 0.31014 0.31956 0.33478 0.35855 0.37029 Alpha virt. eigenvalues -- 0.40831 0.42195 0.43509 0.45179 0.49267 Alpha virt. eigenvalues -- 0.50473 0.53381 0.55260 0.58187 0.60552 Alpha virt. eigenvalues -- 0.63180 0.64203 0.66642 0.69522 0.70360 Alpha virt. eigenvalues -- 0.76170 0.78429 0.82062 0.85685 0.89469 Alpha virt. eigenvalues -- 0.94163 0.97433 1.01843 1.05495 1.06175 Alpha virt. eigenvalues -- 1.10738 1.15991 1.22395 1.24466 1.30324 Alpha virt. eigenvalues -- 1.31043 1.37289 1.43816 1.47484 1.51622 Alpha virt. eigenvalues -- 1.52256 1.60453 1.66793 1.69731 1.73469 Alpha virt. eigenvalues -- 1.74425 1.78132 1.80883 1.86437 1.92435 Alpha virt. eigenvalues -- 1.98507 2.02618 2.06072 2.11471 2.13392 Alpha virt. eigenvalues -- 2.17121 2.20046 2.22821 2.24784 2.26363 Alpha virt. eigenvalues -- 2.30578 2.31969 2.33593 2.39418 2.43045 Alpha virt. eigenvalues -- 2.46387 2.53094 2.61233 2.70588 2.72199 Alpha virt. eigenvalues -- 2.75112 2.77499 2.79821 2.95654 3.13486 Alpha virt. eigenvalues -- 3.21284 3.24858 3.29754 3.34413 3.38787 Alpha virt. eigenvalues -- 3.41959 3.46657 3.50976 3.53833 3.54982 Alpha virt. eigenvalues -- 3.74962 3.90352 4.18910 4.21230 4.39718 Alpha virt. eigenvalues -- 5.04217 5.39268 5.74855 6.87470 6.97292 Alpha virt. eigenvalues -- 7.02119 7.14856 7.31255 7.90494 17.32916 Alpha virt. eigenvalues -- 17.37622 17.55499 23.84449 23.93210 49.93410 Alpha virt. eigenvalues -- 189.06390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959672 0.209854 -0.003564 -0.024379 -0.057888 -0.021341 2 C 0.209854 5.162836 0.075982 0.013064 0.419708 0.396524 3 S -0.003564 0.075982 15.910308 0.283733 -0.034814 -0.040690 4 H -0.024379 0.013064 0.283733 0.634396 0.004513 -0.010842 5 H -0.057888 0.419708 -0.034814 0.004513 0.557910 -0.027689 6 H -0.021341 0.396524 -0.040690 -0.010842 -0.027689 0.564147 7 O 0.188410 0.006613 -0.030233 0.001096 0.007098 -0.005764 8 H -0.010340 -0.028657 0.031534 -0.000196 0.000401 0.000145 9 H 0.408040 -0.022770 -0.013890 0.000040 -0.004199 0.006721 10 H 0.412840 -0.046471 0.015334 -0.000217 -0.000028 -0.006930 7 8 9 10 1 C 0.188410 -0.010340 0.408040 0.412840 2 C 0.006613 -0.028657 -0.022770 -0.046471 3 S -0.030233 0.031534 -0.013890 0.015334 4 H 0.001096 -0.000196 0.000040 -0.000217 5 H 0.007098 0.000401 -0.004199 -0.000028 6 H -0.005764 0.000145 0.006721 -0.006930 7 O 8.076373 0.273726 -0.042122 -0.053790 8 H 0.273726 0.472104 -0.010068 0.010705 9 H -0.042122 -0.010068 0.610153 -0.042541 10 H -0.053790 0.010705 -0.042541 0.598784 Mulliken charges: 1 1 C -0.061303 2 C -0.186682 3 S -0.193700 4 H 0.098791 5 H 0.134987 6 H 0.145720 7 O -0.421408 8 H 0.260646 9 H 0.110636 10 H 0.112314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161646 2 C 0.094025 3 S -0.094909 7 O -0.160762 APT charges: 1 1 C 0.437412 2 C 0.141919 3 S -0.148930 4 H 0.026284 5 H -0.013557 6 H -0.029195 7 O -0.597405 8 H 0.264899 9 H -0.049468 10 H -0.031960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355985 2 C 0.099167 3 S -0.122646 7 O -0.332506 Electronic spatial extent (au): = 444.4928 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2528 Y= 0.8468 Z= -0.0172 Tot= 0.8839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9974 YY= -29.6678 ZZ= -32.8687 XY= 3.2170 XZ= 1.9712 YZ= 0.4552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8194 YY= 4.5102 ZZ= 1.3092 XY= 3.2170 XZ= 1.9712 YZ= 0.4552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5546 YYY= -5.8030 ZZZ= -1.9048 XYY= 0.7108 XXY= 2.9695 XXZ= 1.6541 XZZ= 1.4861 YZZ= 0.0284 YYZ= -0.3557 XYZ= -3.6460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0179 YYYY= -123.4239 ZZZZ= -65.5183 XXXY= 19.1889 XXXZ= -1.0797 YYYX= -5.8396 YYYZ= 2.4137 ZZZX= 2.1511 ZZZY= 1.2736 XXYY= -86.7919 XXZZ= -78.9817 YYZZ= -33.8891 XXYZ= 0.6953 YYXZ= 1.9903 ZZXY= -0.3212 N-N= 1.670536874677D+02 E-N=-1.643985303391D+03 KE= 5.521090882948D+02 Exact polarizability: 58.134 3.472 50.933 0.420 -0.536 44.543 Approx polarizability: 76.464 6.024 75.716 -1.752 1.052 66.642 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 0.000435220 0.000806389 -0.000498551 2 6 -0.001647535 -0.000602766 0.000260925 3 16 0.000011275 -0.000212083 0.000056349 4 1 -0.000043974 -0.000038181 0.000020558 5 1 0.000558285 0.000179867 -0.000029662 6 1 0.000673418 0.000209272 0.000081954 7 8 -0.000282191 0.000018155 0.000173423 8 1 0.000139419 -0.000212117 -0.000147293 9 1 -0.000191930 0.000052060 -0.000047659 10 1 0.000348013 -0.000200595 0.000129955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647535 RMS 0.000430165 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 167.0414835275 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000267 -0.000000 0.000000 Rot= 1.000000 -0.000038 0.000027 0.000051 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) = -553.314767417 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.28442254D+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=83404586. 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= 4.23D+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= 6.18D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85509 -19.13128 -10.22899 -10.21269 -7.94145 Alpha occ. eigenvalues -- -5.90520 -5.90179 -5.89546 -1.03362 -0.80437 Alpha occ. eigenvalues -- -0.71210 -0.61817 -0.52545 -0.47263 -0.46456 Alpha occ. eigenvalues -- -0.42334 -0.39052 -0.35981 -0.33222 -0.29390 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01130 0.00036 0.01817 0.02820 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06388 0.06835 0.07142 0.08754 Alpha virt. eigenvalues -- 0.09992 0.10383 0.12729 0.13960 0.15818 Alpha virt. eigenvalues -- 0.16362 0.16867 0.18933 0.20684 0.22127 Alpha virt. eigenvalues -- 0.24061 0.24815 0.25866 0.27500 0.29649 Alpha virt. eigenvalues -- 0.31045 0.31934 0.33479 0.35832 0.37008 Alpha virt. eigenvalues -- 0.40800 0.42194 0.43534 0.45167 0.49262 Alpha virt. eigenvalues -- 0.50534 0.53411 0.55289 0.58186 0.60589 Alpha virt. eigenvalues -- 0.63162 0.64293 0.66647 0.69523 0.70294 Alpha virt. eigenvalues -- 0.76227 0.78347 0.81724 0.85774 0.89481 Alpha virt. eigenvalues -- 0.94471 0.97397 1.01806 1.05524 1.06109 Alpha virt. eigenvalues -- 1.10652 1.15969 1.22418 1.24598 1.30268 Alpha virt. eigenvalues -- 1.31109 1.37269 1.43794 1.47469 1.51616 Alpha virt. eigenvalues -- 1.52231 1.60351 1.66561 1.69705 1.73416 Alpha virt. eigenvalues -- 1.74421 1.78204 1.81033 1.86408 1.92392 Alpha virt. eigenvalues -- 1.98534 2.02293 2.05938 2.11388 2.13423 Alpha virt. eigenvalues -- 2.17001 2.19903 2.22852 2.24815 2.26372 Alpha virt. eigenvalues -- 2.30450 2.31725 2.33557 2.39333 2.42876 Alpha virt. eigenvalues -- 2.46299 2.53169 2.61173 2.70566 2.72466 Alpha virt. eigenvalues -- 2.74945 2.77402 2.79582 2.95728 3.13647 Alpha virt. eigenvalues -- 3.21441 3.25048 3.29824 3.34601 3.39183 Alpha virt. eigenvalues -- 3.41789 3.46921 3.50978 3.53796 3.55033 Alpha virt. eigenvalues -- 3.74833 3.90234 4.18933 4.21412 4.39416 Alpha virt. eigenvalues -- 5.04232 5.38994 5.74996 6.87523 6.97187 Alpha virt. eigenvalues -- 7.02085 7.15030 7.31297 7.90596 17.32867 Alpha virt. eigenvalues -- 17.37566 17.55441 23.84406 23.93165 49.93426 Alpha virt. eigenvalues -- 189.06490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960529 0.209649 -0.003196 -0.024124 -0.058387 -0.023307 2 C 0.209649 5.163316 0.075865 0.012622 0.419546 0.396919 3 S -0.003196 0.075865 15.906810 0.283923 -0.033926 -0.039710 4 H -0.024124 0.012622 0.283923 0.634086 0.004469 -0.010726 5 H -0.058387 0.419546 -0.033926 0.004469 0.558468 -0.027838 6 H -0.023307 0.396919 -0.039710 -0.010726 -0.027838 0.565261 7 O 0.188117 0.006232 -0.029745 0.001112 0.007156 -0.005649 8 H -0.010094 -0.028834 0.031311 -0.000199 0.000395 0.000143 9 H 0.406699 -0.022292 -0.013788 0.000037 -0.004311 0.006844 10 H 0.413937 -0.046375 0.015198 -0.000212 -0.000000 -0.006877 7 8 9 10 1 C 0.188117 -0.010094 0.406699 0.413937 2 C 0.006232 -0.028834 -0.022292 -0.046375 3 S -0.029745 0.031311 -0.013788 0.015198 4 H 0.001112 -0.000199 0.000037 -0.000212 5 H 0.007156 0.000395 -0.004311 -0.000000 6 H -0.005649 0.000143 0.006844 -0.006877 7 O 8.077223 0.274219 -0.042016 -0.054083 8 H 0.274219 0.471774 -0.010047 0.010637 9 H -0.042016 -0.010047 0.611198 -0.042603 10 H -0.054083 0.010637 -0.042603 0.597957 Mulliken charges: 1 1 C -0.059821 2 C -0.186647 3 S -0.192742 4 H 0.099012 5 H 0.134429 6 H 0.144939 7 O -0.422565 8 H 0.260695 9 H 0.110279 10 H 0.112422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162879 2 C 0.092721 3 S -0.093730 7 O -0.161870 APT charges: 1 1 C 0.438817 2 C 0.139949 3 S -0.145073 4 H 0.026655 5 H -0.013991 6 H -0.029820 7 O -0.599064 8 H 0.264732 9 H -0.050652 10 H -0.031555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356610 2 C 0.096139 3 S -0.118418 7 O -0.334332 Electronic spatial extent (au): = 444.5662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2591 Y= 0.8337 Z= -0.0173 Tot= 0.8732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9722 YY= -29.6395 ZZ= -32.8899 XY= 3.2491 XZ= 1.9491 YZ= 0.4590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8050 YY= 4.5277 ZZ= 1.2773 XY= 3.2491 XZ= 1.9491 YZ= 0.4590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4850 YYY= -5.8635 ZZZ= -1.8977 XYY= 0.7359 XXY= 2.9464 XXZ= 1.6511 XZZ= 1.4594 YZZ= 0.0149 YYZ= -0.3608 XYZ= -3.6541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8615 YYYY= -123.3262 ZZZZ= -65.5602 XXXY= 19.2790 XXXZ= -1.0550 YYYX= -5.8453 YYYZ= 2.4062 ZZZX= 2.0987 ZZZY= 1.2586 XXYY= -86.7776 XXZZ= -79.0175 YYZZ= -33.8959 XXYZ= 0.6823 YYXZ= 1.9929 ZZXY= -0.2980 N-N= 1.670414835275D+02 E-N=-1.643959289698D+03 KE= 5.521064368930D+02 Exact polarizability: 58.083 3.468 50.935 0.403 -0.517 44.556 Approx polarizability: 76.327 6.001 75.688 -1.769 1.089 66.645 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 -0.000429607 -0.000805360 0.000502468 2 6 0.001644732 0.000624136 -0.000279360 3 16 -0.000014614 0.000208453 -0.000057381 4 1 0.000044547 0.000039226 -0.000023982 5 1 -0.000554882 -0.000192539 0.000026798 6 1 -0.000673548 -0.000210007 -0.000063244 7 8 0.000278813 -0.000021730 -0.000171407 8 1 -0.000136713 0.000213816 0.000143643 9 1 0.000190944 -0.000053691 0.000047636 10 1 -0.000349673 0.000197698 -0.000125172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644732 RMS 0.000430819 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 167.0600083473 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000112 0.000130 0.000040 Rot= 1.000000 0.000114 0.000027 -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) = -553.314766009 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 0.28283109D+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=83404586. 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= 4.24D+01 1.80D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.01D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85493 -19.13184 -10.22904 -10.21273 -7.94131 Alpha occ. eigenvalues -- -5.90505 -5.90165 -5.89532 -1.03436 -0.80438 Alpha occ. eigenvalues -- -0.71199 -0.61794 -0.52591 -0.47307 -0.46421 Alpha occ. eigenvalues -- -0.42361 -0.39019 -0.36054 -0.33222 -0.29429 Alpha occ. eigenvalues -- -0.25486 Alpha virt. eigenvalues -- -0.01134 0.00039 0.01819 0.02825 0.03416 Alpha virt. eigenvalues -- 0.04037 0.06381 0.06834 0.07139 0.08741 Alpha virt. eigenvalues -- 0.09983 0.10390 0.12721 0.13985 0.15809 Alpha virt. eigenvalues -- 0.16347 0.16898 0.18926 0.20715 0.22150 Alpha virt. eigenvalues -- 0.24025 0.24791 0.25870 0.27499 0.29669 Alpha virt. eigenvalues -- 0.31023 0.31940 0.33459 0.35841 0.37056 Alpha virt. eigenvalues -- 0.40804 0.42175 0.43538 0.45148 0.49253 Alpha virt. eigenvalues -- 0.50490 0.53410 0.55318 0.58156 0.60536 Alpha virt. eigenvalues -- 0.63175 0.64205 0.66587 0.69503 0.70290 Alpha virt. eigenvalues -- 0.76214 0.78393 0.81905 0.85759 0.89509 Alpha virt. eigenvalues -- 0.94344 0.97404 1.01844 1.05473 1.06135 Alpha virt. eigenvalues -- 1.10668 1.15930 1.22424 1.24558 1.30326 Alpha virt. eigenvalues -- 1.30985 1.37271 1.43847 1.47467 1.51624 Alpha virt. eigenvalues -- 1.52217 1.60378 1.66550 1.69746 1.73534 Alpha virt. eigenvalues -- 1.74432 1.78179 1.81010 1.86415 1.92440 Alpha virt. eigenvalues -- 1.98474 2.02499 2.05737 2.11385 2.13482 Alpha virt. eigenvalues -- 2.17165 2.19997 2.22837 2.24793 2.26358 Alpha virt. eigenvalues -- 2.30524 2.31816 2.33534 2.39393 2.42852 Alpha virt. eigenvalues -- 2.46404 2.53276 2.61342 2.70692 2.72319 Alpha virt. eigenvalues -- 2.74967 2.77418 2.79573 2.95651 3.13552 Alpha virt. eigenvalues -- 3.21313 3.24995 3.29745 3.34441 3.39131 Alpha virt. eigenvalues -- 3.41946 3.46781 3.50998 3.53827 3.55054 Alpha virt. eigenvalues -- 3.74946 3.90323 4.18884 4.21406 4.39378 Alpha virt. eigenvalues -- 5.04188 5.39446 5.74746 6.87468 6.97290 Alpha virt. eigenvalues -- 7.02058 7.14797 7.31219 7.90548 17.32883 Alpha virt. eigenvalues -- 17.37594 17.55472 23.84428 23.93200 49.93380 Alpha virt. eigenvalues -- 189.06446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962370 0.209773 -0.003701 -0.024236 -0.058025 -0.022745 2 C 0.209773 5.162023 0.076441 0.012873 0.419889 0.396820 3 S -0.003701 0.076441 15.908665 0.283815 -0.034612 -0.040011 4 H -0.024236 0.012873 0.283815 0.634109 0.004494 -0.010801 5 H -0.058025 0.419889 -0.034612 0.004494 0.558071 -0.027685 6 H -0.022745 0.396820 -0.040011 -0.010801 -0.027685 0.564853 7 O 0.187848 0.006645 -0.030276 0.001097 0.007045 -0.005595 8 H -0.010099 -0.028849 0.031526 -0.000197 0.000407 0.000140 9 H 0.406741 -0.023224 -0.013597 0.000036 -0.004253 0.006843 10 H 0.413850 -0.046309 0.015170 -0.000214 -0.000028 -0.006941 7 8 9 10 1 C 0.187848 -0.010099 0.406741 0.413850 2 C 0.006645 -0.028849 -0.023224 -0.046309 3 S -0.030276 0.031526 -0.013597 0.015170 4 H 0.001097 -0.000197 0.000036 -0.000214 5 H 0.007045 0.000407 -0.004253 -0.000028 6 H -0.005595 0.000140 0.006843 -0.006941 7 O 8.076439 0.273429 -0.041304 -0.054476 8 H 0.273429 0.472353 -0.010109 0.010778 9 H -0.041304 -0.010109 0.610827 -0.042469 10 H -0.054476 0.010778 -0.042469 0.598478 Mulliken charges: 1 1 C -0.061777 2 C -0.186083 3 S -0.193421 4 H 0.099024 5 H 0.134696 6 H 0.145120 7 O -0.420851 8 H 0.260622 9 H 0.110509 10 H 0.112161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160893 2 C 0.093733 3 S -0.094397 7 O -0.160229 APT charges: 1 1 C 0.437791 2 C 0.140779 3 S -0.147268 4 H 0.026534 5 H -0.013663 6 H -0.029724 7 O -0.596944 8 H 0.264706 9 H -0.050404 10 H -0.031806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355581 2 C 0.097392 3 S -0.120734 7 O -0.332239 Electronic spatial extent (au): = 444.4864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2592 Y= 0.8426 Z= -0.0161 Tot= 0.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9818 YY= -29.6789 ZZ= -32.8787 XY= 3.2338 XZ= 1.9474 YZ= 0.4626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8020 YY= 4.5009 ZZ= 1.3011 XY= 3.2338 XZ= 1.9474 YZ= 0.4626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5319 YYY= -5.7958 ZZZ= -1.9102 XYY= 0.6850 XXY= 2.9505 XXZ= 1.6193 XZZ= 1.4750 YZZ= 0.0192 YYZ= -0.3468 XYZ= -3.6527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8219 YYYY= -123.4464 ZZZZ= -65.5606 XXXY= 19.1915 XXXZ= -1.1055 YYYX= -5.7985 YYYZ= 2.4030 ZZZX= 2.1181 ZZZY= 1.2762 XXYY= -86.8189 XXZZ= -79.0052 YYZZ= -33.8736 XXYZ= 0.6849 YYXZ= 1.9964 ZZXY= -0.3045 N-N= 1.670600083473D+02 E-N=-1.643994543576D+03 KE= 5.521086169005D+02 Exact polarizability: 58.137 3.463 50.908 0.391 -0.512 44.557 Approx polarizability: 76.463 5.989 75.664 -1.809 1.101 66.668 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 -0.000134427 0.001316406 -0.000398174 2 6 0.000319763 -0.000278654 -0.000330398 3 16 -0.000003297 -0.000054571 -0.000025656 4 1 -0.000008472 -0.000004457 -0.000000647 5 1 0.000113785 0.000023207 -0.000066313 6 1 -0.000259253 0.000122636 -0.000032591 7 8 -0.000886552 -0.000185689 0.001016523 8 1 0.000330101 -0.000536767 -0.000335964 9 1 0.000606928 -0.000704338 -0.000015933 10 1 -0.000078578 0.000302228 0.000189154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316406 RMS 0.000434560 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 167.0351183719 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000112 -0.000130 -0.000040 Rot= 1.000000 -0.000114 -0.000027 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) = -553.314766049 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.28492439D+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=83404586. 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= 4.23D+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= 6.20D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.85D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85480 -19.13111 -10.22916 -10.21282 -7.94116 Alpha occ. eigenvalues -- -5.90491 -5.90151 -5.89517 -1.03344 -0.80436 Alpha occ. eigenvalues -- -0.71211 -0.61835 -0.52523 -0.47270 -0.46475 Alpha occ. eigenvalues -- -0.42431 -0.39029 -0.35939 -0.33173 -0.29391 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01128 0.00039 0.01817 0.02808 0.03430 Alpha virt. eigenvalues -- 0.04042 0.06387 0.06831 0.07141 0.08742 Alpha virt. eigenvalues -- 0.10003 0.10386 0.12721 0.13985 0.15782 Alpha virt. eigenvalues -- 0.16384 0.16851 0.18921 0.20671 0.22193 Alpha virt. eigenvalues -- 0.24078 0.24812 0.25886 0.27519 0.29659 Alpha virt. eigenvalues -- 0.31036 0.31949 0.33498 0.35846 0.36981 Alpha virt. eigenvalues -- 0.40827 0.42214 0.43506 0.45197 0.49277 Alpha virt. eigenvalues -- 0.50517 0.53379 0.55234 0.58215 0.60606 Alpha virt. eigenvalues -- 0.63167 0.64289 0.66706 0.69543 0.70364 Alpha virt. eigenvalues -- 0.76183 0.78383 0.81882 0.85704 0.89441 Alpha virt. eigenvalues -- 0.94290 0.97425 1.01804 1.05547 1.06147 Alpha virt. eigenvalues -- 1.10720 1.16031 1.22388 1.24507 1.30273 Alpha virt. eigenvalues -- 1.31160 1.37279 1.43773 1.47487 1.51615 Alpha virt. eigenvalues -- 1.52271 1.60425 1.66807 1.69690 1.73348 Alpha virt. eigenvalues -- 1.74417 1.78154 1.80908 1.86433 1.92388 Alpha virt. eigenvalues -- 1.98565 2.02422 2.06285 2.11480 2.13320 Alpha virt. eigenvalues -- 2.16959 2.19957 2.22836 2.24806 2.26374 Alpha virt. eigenvalues -- 2.30515 2.31868 2.33613 2.39364 2.43063 Alpha virt. eigenvalues -- 2.46291 2.52976 2.61065 2.70460 2.72344 Alpha virt. eigenvalues -- 2.75091 2.77486 2.79832 2.95723 3.13579 Alpha virt. eigenvalues -- 3.21413 3.24912 3.29840 3.34570 3.38831 Alpha virt. eigenvalues -- 3.41804 3.46796 3.50953 3.53804 3.54963 Alpha virt. eigenvalues -- 3.74848 3.90260 4.18965 4.21237 4.39755 Alpha virt. eigenvalues -- 5.04262 5.38816 5.75102 6.87524 6.97184 Alpha virt. eigenvalues -- 7.02145 7.15092 7.31332 7.90541 17.32901 Alpha virt. eigenvalues -- 17.37594 17.55469 23.84432 23.93175 49.93454 Alpha virt. eigenvalues -- 189.06434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957813 0.209768 -0.003067 -0.024267 -0.058256 -0.021897 2 C 0.209768 5.164095 0.075385 0.012815 0.419372 0.396623 3 S -0.003067 0.075385 15.908472 0.283840 -0.034123 -0.040390 4 H -0.024267 0.012815 0.283840 0.634373 0.004488 -0.010767 5 H -0.058256 0.419372 -0.034123 0.004488 0.558305 -0.027840 6 H -0.021897 0.396623 -0.040390 -0.010767 -0.027840 0.564558 7 O 0.188653 0.006195 -0.029692 0.001110 0.007208 -0.005819 8 H -0.010330 -0.028644 0.031317 -0.000197 0.000389 0.000149 9 H 0.408008 -0.021846 -0.014082 0.000041 -0.004256 0.006722 10 H 0.412926 -0.046535 0.015363 -0.000215 0.000001 -0.006867 7 8 9 10 1 C 0.188653 -0.010330 0.408008 0.412926 2 C 0.006195 -0.028644 -0.021846 -0.046535 3 S -0.029692 0.031317 -0.014082 0.015363 4 H 0.001110 -0.000197 0.000041 -0.000215 5 H 0.007208 0.000389 -0.004256 0.000001 6 H -0.005819 0.000149 0.006722 -0.006867 7 O 8.077186 0.274514 -0.042851 -0.053393 8 H 0.274514 0.471521 -0.010005 0.010563 9 H -0.042851 -0.010005 0.610538 -0.042677 10 H -0.053393 0.010563 -0.042677 0.598268 Mulliken charges: 1 1 C -0.059350 2 C -0.187228 3 S -0.193023 4 H 0.098779 5 H 0.134710 6 H 0.145527 7 O -0.423112 8 H 0.260723 9 H 0.110408 10 H 0.112566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163624 2 C 0.093010 3 S -0.094245 7 O -0.162389 APT charges: 1 1 C 0.438443 2 C 0.141105 3 S -0.146731 4 H 0.026406 5 H -0.013892 6 H -0.029305 7 O -0.599543 8 H 0.264939 9 H -0.049705 10 H -0.031716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357022 2 C 0.097907 3 S -0.120325 7 O -0.334604 Electronic spatial extent (au): = 444.5726 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2527 Y= 0.8379 Z= -0.0185 Tot= 0.8753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9878 YY= -29.6280 ZZ= -32.8801 XY= 3.2321 XZ= 1.9727 YZ= 0.4516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8225 YY= 4.5373 ZZ= 1.2852 XY= 3.2321 XZ= 1.9727 YZ= 0.4516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5075 YYY= -5.8701 ZZZ= -1.8932 XYY= 0.7616 XXY= 2.9650 XXZ= 1.6858 XZZ= 1.4703 YZZ= 0.0242 YYZ= -0.3700 XYZ= -3.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0574 YYYY= -123.3012 ZZZZ= -65.5185 XXXY= 19.2762 XXXZ= -1.0296 YYYX= -5.8870 YYYZ= 2.4169 ZZZX= 2.1309 ZZZY= 1.2551 XXYY= -86.7504 XXZZ= -78.9944 YYZZ= -33.9110 XXYZ= 0.6925 YYXZ= 1.9867 ZZXY= -0.3150 N-N= 1.670351183719D+02 E-N=-1.643949984198D+03 KE= 5.521069066473D+02 Exact polarizability: 58.079 3.477 50.959 0.432 -0.541 44.541 Approx polarizability: 76.326 6.034 75.739 -1.711 1.040 66.619 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 0.000136523 -0.001305965 0.000420834 2 6 -0.000321349 0.000278695 0.000326744 3 16 0.000003047 0.000054349 0.000023163 4 1 0.000009211 0.000005759 -0.000002799 5 1 -0.000113588 -0.000023269 0.000067571 6 1 0.000260499 -0.000121053 0.000034615 7 8 0.000870588 0.000162534 -0.001009170 8 1 -0.000315612 0.000547029 0.000323657 9 1 -0.000606579 0.000703597 0.000000889 10 1 0.000077261 -0.000301674 -0.000185505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305965 RMS 0.000431859 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 167.0370733875 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000141 0.000117 -0.000062 Rot= 1.000000 0.000009 0.000012 -0.000052 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) = -553.314765555 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 0.28443782D+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=83404586. 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= 4.23D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.83D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.64D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85474 -19.13170 -10.22926 -10.21262 -7.94111 Alpha occ. eigenvalues -- -5.90485 -5.90146 -5.89512 -1.03412 -0.80422 Alpha occ. eigenvalues -- -0.71208 -0.61809 -0.52581 -0.47277 -0.46491 Alpha occ. eigenvalues -- -0.42366 -0.39019 -0.35985 -0.33189 -0.29419 Alpha occ. eigenvalues -- -0.25466 Alpha virt. eigenvalues -- -0.01130 0.00040 0.01823 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04041 0.06387 0.06836 0.07142 0.08750 Alpha virt. eigenvalues -- 0.09989 0.10394 0.12728 0.13976 0.15800 Alpha virt. eigenvalues -- 0.16382 0.16871 0.18912 0.20706 0.22139 Alpha virt. eigenvalues -- 0.24063 0.24789 0.25866 0.27502 0.29671 Alpha virt. eigenvalues -- 0.31035 0.31946 0.33487 0.35859 0.37006 Alpha virt. eigenvalues -- 0.40823 0.42164 0.43539 0.45173 0.49283 Alpha virt. eigenvalues -- 0.50525 0.53365 0.55205 0.58168 0.60578 Alpha virt. eigenvalues -- 0.63186 0.64258 0.66655 0.69532 0.70331 Alpha virt. eigenvalues -- 0.76199 0.78459 0.81893 0.85742 0.89390 Alpha virt. eigenvalues -- 0.94353 0.97392 1.01804 1.05524 1.06185 Alpha virt. eigenvalues -- 1.10688 1.15990 1.22389 1.24458 1.30326 Alpha virt. eigenvalues -- 1.31108 1.37269 1.43700 1.47487 1.51632 Alpha virt. eigenvalues -- 1.52206 1.60409 1.66581 1.69770 1.73357 Alpha virt. eigenvalues -- 1.74400 1.77991 1.80949 1.86418 1.92287 Alpha virt. eigenvalues -- 1.98453 2.02499 2.05936 2.11481 2.13467 Alpha virt. eigenvalues -- 2.17017 2.19994 2.22856 2.24879 2.26380 Alpha virt. eigenvalues -- 2.30520 2.31851 2.33581 2.39448 2.42873 Alpha virt. eigenvalues -- 2.46350 2.53037 2.61150 2.70654 2.72342 Alpha virt. eigenvalues -- 2.75155 2.77459 2.79609 2.95740 3.13525 Alpha virt. eigenvalues -- 3.21385 3.24934 3.29809 3.34480 3.38884 Alpha virt. eigenvalues -- 3.42005 3.46743 3.51033 3.53756 3.55037 Alpha virt. eigenvalues -- 3.74849 3.90249 4.18859 4.21327 4.39277 Alpha virt. eigenvalues -- 5.04205 5.39012 5.75205 6.87496 6.97158 Alpha virt. eigenvalues -- 7.02079 7.15020 7.31232 7.90544 17.32904 Alpha virt. eigenvalues -- 17.37604 17.55482 23.84393 23.93163 49.93390 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959411 0.210836 -0.003884 -0.024243 -0.057860 -0.022355 2 C 0.210836 5.163194 0.075842 0.012806 0.419377 0.396572 3 S -0.003884 0.075842 15.908845 0.283833 -0.034320 -0.040096 4 H -0.024243 0.012806 0.283833 0.634396 0.004495 -0.010792 5 H -0.057860 0.419377 -0.034320 0.004495 0.558209 -0.027805 6 H -0.022355 0.396572 -0.040096 -0.010792 -0.027805 0.564933 7 O 0.189125 0.005580 -0.029675 0.001124 0.007151 -0.005669 8 H -0.010044 -0.028653 0.031310 -0.000200 0.000393 0.000142 9 H 0.407484 -0.023197 -0.013766 0.000038 -0.004265 0.006834 10 H 0.413350 -0.046963 0.015313 -0.000216 0.000004 -0.006947 7 8 9 10 1 C 0.189125 -0.010044 0.407484 0.413350 2 C 0.005580 -0.028653 -0.023197 -0.046963 3 S -0.029675 0.031310 -0.013766 0.015313 4 H 0.001124 -0.000200 0.000038 -0.000216 5 H 0.007151 0.000393 -0.004265 0.000004 6 H -0.005669 0.000142 0.006834 -0.006947 7 O 8.075026 0.274272 -0.041897 -0.053226 8 H 0.274272 0.471207 -0.009983 0.010555 9 H -0.041897 -0.009983 0.610970 -0.042597 10 H -0.053226 0.010555 -0.042597 0.598250 Mulliken charges: 1 1 C -0.061818 2 C -0.185393 3 S -0.193400 4 H 0.098759 5 H 0.134623 6 H 0.145182 7 O -0.421810 8 H 0.261000 9 H 0.110380 10 H 0.112478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161040 2 C 0.094413 3 S -0.094642 7 O -0.160811 APT charges: 1 1 C 0.439264 2 C 0.141044 3 S -0.147309 4 H 0.026361 5 H -0.014015 6 H -0.029950 7 O -0.598877 8 H 0.265536 9 H -0.050264 10 H -0.031790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357211 2 C 0.097079 3 S -0.120948 7 O -0.333341 Electronic spatial extent (au): = 444.5504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2491 Y= 0.8342 Z= -0.0193 Tot= 0.8708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9966 YY= -29.6244 ZZ= -32.8894 XY= 3.2213 XZ= 1.9502 YZ= 0.4612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8265 YY= 4.5458 ZZ= 1.2807 XY= 3.2213 XZ= 1.9502 YZ= 0.4612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5080 YYY= -5.8745 ZZZ= -1.8981 XYY= 0.7780 XXY= 2.9395 XXZ= 1.6429 XZZ= 1.4682 YZZ= 0.0173 YYZ= -0.3622 XYZ= -3.6521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0841 YYYY= -123.3472 ZZZZ= -65.5644 XXXY= 19.1725 XXXZ= -1.0737 YYYX= -5.8812 YYYZ= 2.4059 ZZZX= 2.1067 ZZZY= 1.2766 XXYY= -86.7272 XXZZ= -79.0252 YYZZ= -33.9137 XXYZ= 0.6786 YYXZ= 1.9874 ZZXY= -0.3125 N-N= 1.670370733875D+02 E-N=-1.643950366286D+03 KE= 5.521058574562D+02 Exact polarizability: 58.090 3.472 50.969 0.407 -0.529 44.558 Approx polarizability: 76.358 6.012 75.755 -1.766 1.067 66.653 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 -0.001887172 0.000729286 0.000168600 2 6 0.000109831 -0.000289025 -0.000227424 3 16 0.000019208 0.000019199 -0.000063029 4 1 -0.000009632 -0.000006531 -0.000000068 5 1 0.000152759 -0.000034529 0.000099341 6 1 -0.000133069 -0.000048453 -0.000019925 7 8 0.000856336 0.000297953 -0.000269729 8 1 -0.000226833 0.000407101 0.000238004 9 1 0.000548151 -0.000320643 0.000047553 10 1 0.000570420 -0.000754359 0.000026679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887172 RMS 0.000476028 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 167.0580796556 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000141 -0.000117 0.000062 Rot= 1.000000 -0.000009 -0.000012 0.000052 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) = -553.314765529 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.28353217D+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=83404586. 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= 4.24D+01 1.80D+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= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.74D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85499 -19.13125 -10.22894 -10.21293 -7.94136 Alpha occ. eigenvalues -- -5.90510 -5.90171 -5.89537 -1.03368 -0.80453 Alpha occ. eigenvalues -- -0.71202 -0.61820 -0.52533 -0.47302 -0.46402 Alpha occ. eigenvalues -- -0.42426 -0.39027 -0.36009 -0.33207 -0.29401 Alpha occ. eigenvalues -- -0.25498 Alpha virt. eigenvalues -- -0.01133 0.00038 0.01813 0.02817 0.03423 Alpha virt. eigenvalues -- 0.04038 0.06380 0.06829 0.07138 0.08732 Alpha virt. eigenvalues -- 0.09996 0.10382 0.12714 0.13994 0.15791 Alpha virt. eigenvalues -- 0.16350 0.16877 0.18935 0.20680 0.22203 Alpha virt. eigenvalues -- 0.24039 0.24814 0.25890 0.27517 0.29656 Alpha virt. eigenvalues -- 0.31024 0.31944 0.33470 0.35828 0.37031 Alpha virt. eigenvalues -- 0.40808 0.42226 0.43504 0.45172 0.49246 Alpha virt. eigenvalues -- 0.50484 0.53426 0.55344 0.58205 0.60563 Alpha virt. eigenvalues -- 0.63155 0.64238 0.66634 0.69514 0.70324 Alpha virt. eigenvalues -- 0.76200 0.78315 0.81894 0.85713 0.89563 Alpha virt. eigenvalues -- 0.94282 0.97438 1.01843 1.05496 1.06099 Alpha virt. eigenvalues -- 1.10700 1.15970 1.22417 1.24613 1.30271 Alpha virt. eigenvalues -- 1.31039 1.37288 1.43914 1.47467 1.51606 Alpha virt. eigenvalues -- 1.52282 1.60394 1.66775 1.69664 1.73517 Alpha virt. eigenvalues -- 1.74453 1.78335 1.80976 1.86429 1.92551 Alpha virt. eigenvalues -- 1.98587 2.02424 2.06077 2.11386 2.13338 Alpha virt. eigenvalues -- 2.17098 2.19962 2.22817 2.24720 2.26355 Alpha virt. eigenvalues -- 2.30521 2.31831 2.33568 2.39308 2.43041 Alpha virt. eigenvalues -- 2.46344 2.53206 2.61253 2.70497 2.72317 Alpha virt. eigenvalues -- 2.74910 2.77445 2.79796 2.95647 3.13611 Alpha virt. eigenvalues -- 3.21334 3.24975 3.29771 3.34529 3.39093 Alpha virt. eigenvalues -- 3.41744 3.46835 3.50920 3.53871 3.54980 Alpha virt. eigenvalues -- 3.74943 3.90337 4.18994 4.21307 4.39853 Alpha virt. eigenvalues -- 5.04244 5.39246 5.74653 6.87496 6.97322 Alpha virt. eigenvalues -- 7.02125 7.14862 7.31318 7.90545 17.32879 Alpha virt. eigenvalues -- 17.37585 17.55459 23.84467 23.93208 49.93446 Alpha virt. eigenvalues -- 189.06442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960834 0.208656 -0.002864 -0.024261 -0.058422 -0.022285 2 C 0.208656 5.162980 0.075973 0.012886 0.419892 0.396862 3 S -0.002864 0.075973 15.908289 0.283822 -0.034419 -0.040299 4 H -0.024261 0.012886 0.283822 0.634086 0.004488 -0.010776 5 H -0.058422 0.419892 -0.034419 0.004488 0.558163 -0.027719 6 H -0.022285 0.396862 -0.040299 -0.010776 -0.027719 0.564478 7 O 0.187382 0.007272 -0.030301 0.001083 0.007102 -0.005743 8 H -0.010391 -0.028841 0.031535 -0.000195 0.000403 0.000146 9 H 0.407262 -0.021875 -0.013911 0.000039 -0.004244 0.006731 10 H 0.413425 -0.045879 0.015220 -0.000214 -0.000031 -0.006861 7 8 9 10 1 C 0.187382 -0.010391 0.407262 0.413425 2 C 0.007272 -0.028841 -0.021875 -0.045879 3 S -0.030301 0.031535 -0.013911 0.015220 4 H 0.001083 -0.000195 0.000039 -0.000214 5 H 0.007102 0.000403 -0.004244 -0.000031 6 H -0.005743 0.000146 0.006731 -0.006861 7 O 8.078573 0.273677 -0.042241 -0.054657 8 H 0.273677 0.472663 -0.010133 0.010788 9 H -0.042241 -0.010133 0.610377 -0.042548 10 H -0.054657 0.010788 -0.042548 0.598489 Mulliken charges: 1 1 C -0.059336 2 C -0.187925 3 S -0.193047 4 H 0.099043 5 H 0.134787 6 H 0.145466 7 O -0.422148 8 H 0.260349 9 H 0.110542 10 H 0.112268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163474 2 C 0.092328 3 S -0.094003 7 O -0.161799 APT charges: 1 1 C 0.436946 2 C 0.140850 3 S -0.146697 4 H 0.026578 5 H -0.013539 6 H -0.029081 7 O -0.597599 8 H 0.264105 9 H -0.049847 10 H -0.031716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355383 2 C 0.098230 3 S -0.120119 7 O -0.333494 Electronic spatial extent (au): = 444.5086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2628 Y= 0.8462 Z= -0.0152 Tot= 0.8862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9732 YY= -29.6827 ZZ= -32.8692 XY= 3.2445 XZ= 1.9700 YZ= 0.4529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7981 YY= 4.4923 ZZ= 1.3058 XY= 3.2445 XZ= 1.9700 YZ= 0.4529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5312 YYY= -5.7916 ZZZ= -1.9051 XYY= 0.6682 XXY= 2.9755 XXZ= 1.6623 XZZ= 1.4771 YZZ= 0.0262 YYZ= -0.3545 XYZ= -3.6481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7964 YYYY= -123.4009 ZZZZ= -65.5138 XXXY= 19.2936 XXXZ= -1.0612 YYYX= -5.8048 YYYZ= 2.4138 ZZZX= 2.1426 ZZZY= 1.2549 XXYY= -86.8434 XXZZ= -78.9745 YYZZ= -33.8709 XXYZ= 0.6989 YYXZ= 1.9958 ZZXY= -0.3070 N-N= 1.670580796556D+02 E-N=-1.643994194444D+03 KE= 5.521096619750D+02 Exact polarizability: 58.126 3.468 50.898 0.416 -0.524 44.540 Approx polarizability: 76.432 6.012 75.649 -1.754 1.074 66.633 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 0.001907246 -0.000710917 -0.000156223 2 6 -0.000113589 0.000291031 0.000224926 3 16 -0.000020056 -0.000019722 0.000060525 4 1 0.000010332 0.000007767 -0.000003384 5 1 -0.000152905 0.000034226 -0.000098339 6 1 0.000134524 0.000050068 0.000020609 7 8 -0.000865458 -0.000312331 0.000271675 8 1 0.000234310 -0.000402340 -0.000243867 9 1 -0.000549984 0.000318282 -0.000057401 10 1 -0.000584421 0.000743936 -0.000018521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907246 RMS 0.000478697 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 167.0517449183 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000075 0.000194 -0.000128 Rot= 1.000000 0.000041 -0.000000 -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) = -553.314764687 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.28755735D+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=83404586. 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= 4.23D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 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 -- -88.85494 -19.13149 -10.22912 -10.21269 -7.94130 Alpha occ. eigenvalues -- -5.90505 -5.90165 -5.89532 -1.03397 -0.80437 Alpha occ. eigenvalues -- -0.71209 -0.61831 -0.52557 -0.47258 -0.46460 Alpha occ. eigenvalues -- -0.42399 -0.38993 -0.36015 -0.33196 -0.29414 Alpha occ. eigenvalues -- -0.25495 Alpha virt. eigenvalues -- -0.01130 0.00039 0.01818 0.02811 0.03427 Alpha virt. eigenvalues -- 0.04037 0.06387 0.06832 0.07148 0.08746 Alpha virt. eigenvalues -- 0.10001 0.10382 0.12737 0.13972 0.15778 Alpha virt. eigenvalues -- 0.16352 0.16852 0.18917 0.20719 0.22195 Alpha virt. eigenvalues -- 0.24076 0.24821 0.25877 0.27508 0.29645 Alpha virt. eigenvalues -- 0.31068 0.31941 0.33483 0.35830 0.37001 Alpha virt. eigenvalues -- 0.40811 0.42185 0.43517 0.45268 0.49277 Alpha virt. eigenvalues -- 0.50496 0.53352 0.55283 0.58148 0.60579 Alpha virt. eigenvalues -- 0.63144 0.64248 0.66595 0.69601 0.70323 Alpha virt. eigenvalues -- 0.76213 0.78370 0.81872 0.85702 0.89468 Alpha virt. eigenvalues -- 0.94207 0.97416 1.01790 1.05484 1.06178 Alpha virt. eigenvalues -- 1.10752 1.16024 1.22401 1.24565 1.30282 Alpha virt. eigenvalues -- 1.31074 1.37288 1.43817 1.47495 1.51679 Alpha virt. eigenvalues -- 1.52260 1.60532 1.66756 1.69805 1.73445 Alpha virt. eigenvalues -- 1.74405 1.78322 1.80885 1.86471 1.92478 Alpha virt. eigenvalues -- 1.98527 2.02384 2.05909 2.11353 2.13278 Alpha virt. eigenvalues -- 2.17053 2.19895 2.22811 2.24970 2.26485 Alpha virt. eigenvalues -- 2.30531 2.31984 2.33572 2.39363 2.43002 Alpha virt. eigenvalues -- 2.46288 2.53108 2.61237 2.70576 2.72324 Alpha virt. eigenvalues -- 2.75033 2.77383 2.79710 2.95682 3.13781 Alpha virt. eigenvalues -- 3.21591 3.24915 3.29576 3.34495 3.38836 Alpha virt. eigenvalues -- 3.41934 3.46786 3.50973 3.53835 3.55048 Alpha virt. eigenvalues -- 3.74765 3.90292 4.18779 4.21277 4.39889 Alpha virt. eigenvalues -- 5.04215 5.39201 5.74906 6.87488 6.97256 Alpha virt. eigenvalues -- 7.02107 7.14925 7.31271 7.90546 17.32903 Alpha virt. eigenvalues -- 17.37556 17.55464 23.84500 23.93263 49.93422 Alpha virt. eigenvalues -- 189.06442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958418 0.211161 -0.003291 -0.024267 -0.057728 -0.021987 2 C 0.211161 5.162630 0.076249 0.012526 0.418881 0.396405 3 S -0.003291 0.076249 15.907259 0.283979 -0.033936 -0.039908 4 H -0.024267 0.012526 0.283979 0.634206 0.004496 -0.010732 5 H -0.057728 0.418881 -0.033936 0.004496 0.558617 -0.028415 6 H -0.021987 0.396405 -0.039908 -0.010732 -0.028415 0.565086 7 O 0.188421 0.006168 -0.029845 0.001130 0.007160 -0.005765 8 H -0.010152 -0.028937 0.031461 -0.000200 0.000398 0.000159 9 H 0.407565 -0.022827 -0.013802 0.000039 -0.004291 0.006778 10 H 0.413455 -0.046593 0.015293 -0.000215 0.000015 -0.006854 7 8 9 10 1 C 0.188421 -0.010152 0.407565 0.413455 2 C 0.006168 -0.028937 -0.022827 -0.046593 3 S -0.029845 0.031461 -0.013802 0.015293 4 H 0.001130 -0.000200 0.000039 -0.000215 5 H 0.007160 0.000398 -0.004291 0.000015 6 H -0.005765 0.000159 0.006778 -0.006854 7 O 8.076661 0.273923 -0.042135 -0.054019 8 H 0.273923 0.472074 -0.010043 0.010697 9 H -0.042135 -0.010043 0.610643 -0.042473 10 H -0.054019 0.010697 -0.042473 0.598517 Mulliken charges: 1 1 C -0.061596 2 C -0.185663 3 S -0.193456 4 H 0.099037 5 H 0.134802 6 H 0.145233 7 O -0.421700 8 H 0.260620 9 H 0.110546 10 H 0.112176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161126 2 C 0.094373 3 S -0.094419 7 O -0.161080 APT charges: 1 1 C 0.438080 2 C 0.140709 3 S -0.146267 4 H 0.026452 5 H -0.014194 6 H -0.030080 7 O -0.597929 8 H 0.264800 9 H -0.049929 10 H -0.031641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356510 2 C 0.096434 3 S -0.119815 7 O -0.333129 Electronic spatial extent (au): = 444.5370 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2590 Y= 0.8435 Z= -0.0190 Tot= 0.8825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9763 YY= -29.6433 ZZ= -32.8854 XY= 3.2327 XZ= 1.9647 YZ= 0.4365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8079 YY= 4.5250 ZZ= 1.2829 XY= 3.2327 XZ= 1.9647 YZ= 0.4365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5168 YYY= -5.8029 ZZZ= -1.8781 XYY= 0.7098 XXY= 2.9536 XXZ= 1.6485 XZZ= 1.4707 YZZ= 0.0238 YYZ= -0.4033 XYZ= -3.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8571 YYYY= -123.3546 ZZZZ= -65.5413 XXXY= 19.2425 XXXZ= -1.0817 YYYX= -5.8412 YYYZ= 2.3518 ZZZX= 2.1291 ZZZY= 1.2868 XXYY= -86.7895 XXZZ= -78.9875 YYZZ= -33.8731 XXYZ= 0.6958 YYXZ= 2.0056 ZZXY= -0.3096 N-N= 1.670517449183D+02 E-N=-1.643980036142D+03 KE= 5.521081821998D+02 Exact polarizability: 58.081 3.454 50.944 0.413 -0.553 44.543 Approx polarizability: 76.353 5.981 75.715 -1.756 1.024 66.629 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 0.000185521 0.000252369 -0.000102954 2 6 -0.000621654 0.001070790 -0.000847635 3 16 0.000079709 0.000124451 -0.000070013 4 1 0.000002805 0.000008426 -0.000003357 5 1 0.000093756 -0.000330679 0.000972242 6 1 0.000284783 -0.000959587 -0.000102230 7 8 -0.000156731 -0.000109314 0.000141304 8 1 0.000061081 -0.000106221 -0.000062673 9 1 0.000076009 -0.000045794 -0.000003295 10 1 -0.000005280 0.000095558 0.000078612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070790 RMS 0.000389935 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 167.0433582136 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000075 -0.000194 0.000128 Rot= 1.000000 -0.000041 0.000000 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) = -553.314764729 A.U. after 7 cycles NFock= 7 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 0.28006759D+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=83404586. 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= 4.24D+01 1.80D+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= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 5.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 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 -- -88.85479 -19.13146 -10.22908 -10.21287 -7.94117 Alpha occ. eigenvalues -- -5.90491 -5.90151 -5.89518 -1.03383 -0.80438 Alpha occ. eigenvalues -- -0.71201 -0.61798 -0.52558 -0.47319 -0.46435 Alpha occ. eigenvalues -- -0.42392 -0.39053 -0.35978 -0.33200 -0.29406 Alpha occ. eigenvalues -- -0.25469 Alpha virt. eigenvalues -- -0.01133 0.00039 0.01818 0.02822 0.03419 Alpha virt. eigenvalues -- 0.04042 0.06381 0.06833 0.07132 0.08737 Alpha virt. eigenvalues -- 0.09984 0.10395 0.12706 0.13998 0.15813 Alpha virt. eigenvalues -- 0.16380 0.16897 0.18930 0.20666 0.22148 Alpha virt. eigenvalues -- 0.24026 0.24783 0.25879 0.27509 0.29683 Alpha virt. eigenvalues -- 0.30992 0.31949 0.33475 0.35856 0.37037 Alpha virt. eigenvalues -- 0.40820 0.42204 0.43526 0.45080 0.49252 Alpha virt. eigenvalues -- 0.50511 0.53441 0.55266 0.58228 0.60562 Alpha virt. eigenvalues -- 0.63199 0.64248 0.66695 0.69440 0.70332 Alpha virt. eigenvalues -- 0.76186 0.78407 0.81915 0.85757 0.89484 Alpha virt. eigenvalues -- 0.94430 0.97414 1.01860 1.05531 1.06107 Alpha virt. eigenvalues -- 1.10632 1.15934 1.22412 1.24501 1.30317 Alpha virt. eigenvalues -- 1.31069 1.37273 1.43794 1.47460 1.51548 Alpha virt. eigenvalues -- 1.52237 1.60282 1.66612 1.69626 1.73443 Alpha virt. eigenvalues -- 1.74439 1.78010 1.81035 1.86376 1.92349 Alpha virt. eigenvalues -- 1.98515 2.02534 2.06108 2.11515 2.13520 Alpha virt. eigenvalues -- 2.17068 2.20047 2.22864 2.24593 2.26269 Alpha virt. eigenvalues -- 2.30507 2.31705 2.33581 2.39398 2.42907 Alpha virt. eigenvalues -- 2.46410 2.53160 2.61172 2.70578 2.72346 Alpha virt. eigenvalues -- 2.75025 2.77472 2.79730 2.95703 3.13349 Alpha virt. eigenvalues -- 3.21158 3.24979 3.29999 3.34521 3.39134 Alpha virt. eigenvalues -- 3.41812 3.46790 3.50978 3.53789 3.54969 Alpha virt. eigenvalues -- 3.75031 3.90295 4.19041 4.21372 4.39250 Alpha virt. eigenvalues -- 5.04234 5.39061 5.74947 6.87506 6.97223 Alpha virt. eigenvalues -- 7.02096 7.14960 7.31280 7.90545 17.32881 Alpha virt. eigenvalues -- 17.37632 17.55479 23.84356 23.93117 49.93415 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961703 0.208392 -0.003481 -0.024234 -0.058548 -0.022654 2 C 0.208392 5.163498 0.075614 0.013159 0.420349 0.396998 3 S -0.003481 0.075614 15.909843 0.283675 -0.034798 -0.040483 4 H -0.024234 0.013159 0.283675 0.634282 0.004487 -0.010837 5 H -0.058548 0.420349 -0.034798 0.004487 0.557804 -0.027120 6 H -0.022654 0.396998 -0.040483 -0.010837 -0.027120 0.564376 7 O 0.188105 0.006668 -0.030130 0.001078 0.007094 -0.005646 8 H -0.010277 -0.028555 0.031382 -0.000195 0.000398 0.000130 9 H 0.407190 -0.022261 -0.013870 0.000038 -0.004218 0.006789 10 H 0.413328 -0.046251 0.015238 -0.000215 -0.000043 -0.006953 7 8 9 10 1 C 0.188105 -0.010277 0.407190 0.413328 2 C 0.006668 -0.028555 -0.022261 -0.046251 3 S -0.030130 0.031382 -0.013870 0.015238 4 H 0.001078 -0.000195 0.000038 -0.000215 5 H 0.007094 0.000398 -0.004218 -0.000043 6 H -0.005646 0.000130 0.006789 -0.006953 7 O 8.076938 0.274021 -0.042002 -0.053853 8 H 0.274021 0.471804 -0.010072 0.010643 9 H -0.042002 -0.010072 0.610712 -0.042672 10 H -0.053853 0.010643 -0.042672 0.598222 Mulliken charges: 1 1 C -0.059524 2 C -0.187611 3 S -0.192990 4 H 0.098763 5 H 0.134594 6 H 0.145400 7 O -0.422273 8 H 0.260722 9 H 0.110366 10 H 0.112554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163396 2 C 0.092383 3 S -0.094227 7 O -0.161551 APT charges: 1 1 C 0.438153 2 C 0.141148 3 S -0.147729 4 H 0.026483 5 H -0.013346 6 H -0.028932 7 O -0.598542 8 H 0.264833 9 H -0.050193 10 H -0.031876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356085 2 C 0.098870 3 S -0.121246 7 O -0.333709 Electronic spatial extent (au): = 444.5221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2530 Y= 0.8371 Z= -0.0155 Tot= 0.8746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9935 YY= -29.6638 ZZ= -32.8732 XY= 3.2334 XZ= 1.9557 YZ= 0.4776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8166 YY= 4.5130 ZZ= 1.3036 XY= 3.2334 XZ= 1.9557 YZ= 0.4776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5228 YYY= -5.8633 ZZZ= -1.9242 XYY= 0.7368 XXY= 2.9622 XXZ= 1.6568 XZZ= 1.4749 YZZ= 0.0197 YYZ= -0.3137 XYZ= -3.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0216 YYYY= -123.3958 ZZZZ= -65.5380 XXXY= 19.2261 XXXZ= -1.0530 YYYX= -5.8436 YYYZ= 2.4667 ZZZX= 2.1205 ZZZY= 1.2456 XXYY= -86.7801 XXZZ= -79.0118 YYZZ= -33.9114 XXYZ= 0.6817 YYXZ= 1.9780 ZZXY= -0.3097 N-N= 1.670433582136D+02 E-N=-1.643964407263D+03 KE= 5.521073230598D+02 Exact polarizability: 58.136 3.486 50.923 0.411 -0.501 44.556 Approx polarizability: 76.435 6.043 75.690 -1.764 1.117 66.659 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 -0.000183661 -0.000252494 0.000104758 2 6 0.000613912 -0.001053137 0.000837267 3 16 -0.000079490 -0.000123691 0.000066959 4 1 -0.000002446 -0.000007664 -0.000000081 5 1 -0.000089419 0.000317601 -0.000972481 6 1 -0.000282069 0.000956783 0.000114758 7 8 0.000156369 0.000108635 -0.000141012 8 1 -0.000061050 0.000106104 0.000060963 9 1 -0.000077228 0.000043512 0.000004553 10 1 0.000005082 -0.000095650 -0.000075683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053137 RMS 0.000386523 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 167.0473862040 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000109 -0.000164 -0.000135 Rot= 1.000000 0.000001 -0.000024 0.000019 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) = -553.314763900 A.U. after 7 cycles NFock= 7 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 0.28123548D+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=83404586. 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= 4.24D+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= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85487 -19.13128 -10.22916 -10.21273 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03371 -0.80435 Alpha occ. eigenvalues -- -0.71201 -0.61802 -0.52569 -0.47274 -0.46431 Alpha occ. eigenvalues -- -0.42412 -0.39017 -0.35999 -0.33215 -0.29394 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01132 0.00039 0.01829 0.02815 0.03418 Alpha virt. eigenvalues -- 0.04044 0.06384 0.06830 0.07137 0.08738 Alpha virt. eigenvalues -- 0.09986 0.10390 0.12706 0.13957 0.15805 Alpha virt. eigenvalues -- 0.16367 0.16856 0.18961 0.20651 0.22167 Alpha virt. eigenvalues -- 0.24064 0.24831 0.25862 0.27518 0.29671 Alpha virt. eigenvalues -- 0.31029 0.31944 0.33477 0.35840 0.37017 Alpha virt. eigenvalues -- 0.40818 0.42159 0.43545 0.45159 0.49229 Alpha virt. eigenvalues -- 0.50517 0.53410 0.55262 0.58221 0.60578 Alpha virt. eigenvalues -- 0.63163 0.64282 0.66613 0.69521 0.70317 Alpha virt. eigenvalues -- 0.76181 0.78373 0.81904 0.85760 0.89527 Alpha virt. eigenvalues -- 0.94376 0.97453 1.01824 1.05508 1.06177 Alpha virt. eigenvalues -- 1.10717 1.15999 1.22391 1.24587 1.30302 Alpha virt. eigenvalues -- 1.31031 1.37197 1.43735 1.47455 1.51593 Alpha virt. eigenvalues -- 1.52207 1.60373 1.66602 1.69705 1.73489 Alpha virt. eigenvalues -- 1.74489 1.78142 1.80867 1.86427 1.92317 Alpha virt. eigenvalues -- 1.98548 2.02504 2.05926 2.11419 2.13499 Alpha virt. eigenvalues -- 2.17063 2.19946 2.22852 2.24723 2.26364 Alpha virt. eigenvalues -- 2.30477 2.31715 2.33276 2.39451 2.43007 Alpha virt. eigenvalues -- 2.46264 2.53252 2.61246 2.70525 2.72322 Alpha virt. eigenvalues -- 2.75114 2.77503 2.79745 2.95782 3.13414 Alpha virt. eigenvalues -- 3.21359 3.24967 3.29884 3.34378 3.39179 Alpha virt. eigenvalues -- 3.41883 3.46729 3.50962 3.53779 3.55048 Alpha virt. eigenvalues -- 3.74856 3.90372 4.18937 4.21577 4.39384 Alpha virt. eigenvalues -- 5.04238 5.39076 5.74897 6.87530 6.97225 Alpha virt. eigenvalues -- 7.02069 7.15014 7.31313 7.90535 17.32893 Alpha virt. eigenvalues -- 17.37595 17.55475 23.84425 23.93102 49.93443 Alpha virt. eigenvalues -- 189.06429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956875 0.210291 -0.001836 -0.024224 -0.057790 -0.022223 2 C 0.210291 5.163715 0.075227 0.012815 0.419398 0.396714 3 S -0.001836 0.075227 15.907935 0.283851 -0.034460 -0.040151 4 H -0.024224 0.012815 0.283851 0.634215 0.004493 -0.010788 5 H -0.057790 0.419398 -0.034460 0.004493 0.558108 -0.027751 6 H -0.022223 0.396714 -0.040151 -0.010788 -0.027751 0.564628 7 O 0.187994 0.006727 -0.030117 0.001102 0.007134 -0.005745 8 H -0.009669 -0.028986 0.031289 -0.000184 0.000398 0.000143 9 H 0.407484 -0.022762 -0.013865 0.000035 -0.004301 0.006773 10 H 0.413932 -0.046957 0.015192 -0.000215 -0.000042 -0.006864 7 8 9 10 1 C 0.187994 -0.009669 0.407484 0.413932 2 C 0.006727 -0.028986 -0.022762 -0.046957 3 S -0.030117 0.031289 -0.013865 0.015192 4 H 0.001102 -0.000184 0.000035 -0.000215 5 H 0.007134 0.000398 -0.004301 -0.000042 6 H -0.005745 0.000143 0.006773 -0.006864 7 O 8.077824 0.273874 -0.042473 -0.054309 8 H 0.273874 0.472047 -0.010099 0.010677 9 H -0.042473 -0.010099 0.610478 -0.041708 10 H -0.054309 0.010677 -0.041708 0.598126 Mulliken charges: 1 1 C -0.060835 2 C -0.186182 3 S -0.193066 4 H 0.098900 5 H 0.134814 6 H 0.145263 7 O -0.422010 8 H 0.260510 9 H 0.110437 10 H 0.112168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161770 2 C 0.093895 3 S -0.094165 7 O -0.161499 APT charges: 1 1 C 0.437595 2 C 0.140515 3 S -0.147055 4 H 0.026483 5 H -0.013883 6 H -0.029496 7 O -0.598408 8 H 0.264532 9 H -0.049235 10 H -0.031048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357312 2 C 0.097137 3 S -0.120572 7 O -0.333876 Electronic spatial extent (au): = 444.4956 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2576 Y= 0.8404 Z= -0.0189 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9936 YY= -29.6631 ZZ= -32.8725 XY= 3.2345 XZ= 1.9471 YZ= 0.4448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8172 YY= 4.5133 ZZ= 1.3039 XY= 3.2345 XZ= 1.9471 YZ= 0.4448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5065 YYY= -5.8297 ZZZ= -1.8826 XYY= 0.7162 XXY= 2.9601 XXZ= 1.6122 XZZ= 1.4724 YZZ= 0.0185 YYZ= -0.3708 XYZ= -3.6803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9597 YYYY= -123.3767 ZZZZ= -65.5259 XXXY= 19.2537 XXXZ= -1.1258 YYYX= -5.8256 YYYZ= 2.4200 ZZZX= 2.1560 ZZZY= 1.2776 XXYY= -86.8007 XXZZ= -79.0103 YYZZ= -33.9002 XXYZ= 0.6376 YYXZ= 1.9682 ZZXY= -0.3150 N-N= 1.670473862040D+02 E-N=-1.643973493734D+03 KE= 5.521081321970D+02 Exact polarizability: 58.111 3.447 50.932 0.388 -0.550 44.547 Approx polarizability: 76.404 5.984 75.703 -1.796 1.028 66.645 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 -0.000710496 -0.001010109 -0.000904106 2 6 -0.000097149 -0.000025794 0.000052828 3 16 0.000018652 0.000025812 0.000020583 4 1 0.000015014 -0.000000713 0.000002822 5 1 -0.000043432 0.000007592 -0.000057194 6 1 0.000047708 0.000047821 0.000008842 7 8 0.000003907 -0.000170016 -0.000140923 8 1 -0.000017344 0.000005972 -0.000002006 9 1 0.000687850 0.000840134 -0.000028390 10 1 0.000095290 0.000279302 0.001047542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047542 RMS 0.000399177 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 167.0477251897 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000109 0.000164 0.000135 Rot= 1.000000 -0.000001 0.000024 -0.000019 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) = -553.314763862 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 0.28670849D+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=83404586. 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= 4.23D+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= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 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 -- -88.85486 -19.13167 -10.22905 -10.21282 -7.94123 Alpha occ. eigenvalues -- -5.90497 -5.90158 -5.89524 -1.03410 -0.80439 Alpha occ. eigenvalues -- -0.71208 -0.61826 -0.52546 -0.47303 -0.46464 Alpha occ. eigenvalues -- -0.42379 -0.39031 -0.35993 -0.33181 -0.29426 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01131 0.00040 0.01807 0.02818 0.03428 Alpha virt. eigenvalues -- 0.04035 0.06384 0.06835 0.07143 0.08745 Alpha virt. eigenvalues -- 0.09999 0.10386 0.12736 0.14012 0.15786 Alpha virt. eigenvalues -- 0.16366 0.16892 0.18886 0.20734 0.22176 Alpha virt. eigenvalues -- 0.24038 0.24772 0.25894 0.27500 0.29657 Alpha virt. eigenvalues -- 0.31030 0.31946 0.33480 0.35848 0.37020 Alpha virt. eigenvalues -- 0.40813 0.42228 0.43500 0.45186 0.49301 Alpha virt. eigenvalues -- 0.50492 0.53383 0.55287 0.58156 0.60563 Alpha virt. eigenvalues -- 0.63175 0.64217 0.66676 0.69525 0.70338 Alpha virt. eigenvalues -- 0.76218 0.78404 0.81882 0.85699 0.89423 Alpha virt. eigenvalues -- 0.94260 0.97378 1.01822 1.05511 1.06105 Alpha virt. eigenvalues -- 1.10672 1.15961 1.22423 1.24474 1.30294 Alpha virt. eigenvalues -- 1.31112 1.37353 1.43891 1.47500 1.51646 Alpha virt. eigenvalues -- 1.52286 1.60430 1.66768 1.69723 1.73397 Alpha virt. eigenvalues -- 1.74359 1.78183 1.81058 1.86419 1.92511 Alpha virt. eigenvalues -- 1.98493 2.02417 2.06096 2.11447 2.13304 Alpha virt. eigenvalues -- 2.17058 2.19999 2.22818 2.24869 2.26369 Alpha virt. eigenvalues -- 2.30550 2.31930 2.33911 2.39302 2.42917 Alpha virt. eigenvalues -- 2.46452 2.53005 2.61157 2.70637 2.72341 Alpha virt. eigenvalues -- 2.74929 2.77393 2.79665 2.95600 3.13717 Alpha virt. eigenvalues -- 3.21373 3.24941 3.29693 3.34644 3.38792 Alpha virt. eigenvalues -- 3.41864 3.46852 3.50989 3.53847 3.54967 Alpha virt. eigenvalues -- 3.74935 3.90217 4.18909 4.21045 4.39755 Alpha virt. eigenvalues -- 5.04211 5.39187 5.74959 6.87464 6.97255 Alpha virt. eigenvalues -- 7.02135 7.14868 7.31238 7.90554 17.32891 Alpha virt. eigenvalues -- 17.37593 17.55466 23.84434 23.93274 49.93395 Alpha virt. eigenvalues -- 189.06451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963312 0.209248 -0.004926 -0.024278 -0.058490 -0.022429 2 C 0.209248 5.162373 0.076607 0.012877 0.419866 0.396736 3 S -0.004926 0.076607 15.909203 0.283801 -0.034275 -0.040249 4 H -0.024278 0.012877 0.283801 0.634268 0.004489 -0.010780 5 H -0.058490 0.419866 -0.034275 0.004489 0.558266 -0.027774 6 H -0.022429 0.396736 -0.040249 -0.010780 -0.027774 0.564786 7 O 0.188525 0.006118 -0.029862 0.001104 0.007119 -0.005667 8 H -0.010761 -0.028505 0.031555 -0.000210 0.000398 0.000145 9 H 0.407243 -0.022301 -0.013814 0.000041 -0.004208 0.006793 10 H 0.412831 -0.045886 0.015343 -0.000214 0.000015 -0.006944 7 8 9 10 1 C 0.188525 -0.010761 0.407243 0.412831 2 C 0.006118 -0.028505 -0.022301 -0.045886 3 S -0.029862 0.031555 -0.013814 0.015343 4 H 0.001104 -0.000210 0.000041 -0.000214 5 H 0.007119 0.000398 -0.004208 0.000015 6 H -0.005667 0.000145 0.006793 -0.006944 7 O 8.075773 0.274069 -0.041667 -0.053570 8 H 0.274069 0.471833 -0.010019 0.010666 9 H -0.041667 -0.010019 0.610918 -0.043457 10 H -0.053570 0.010666 -0.043457 0.598659 Mulliken charges: 1 1 C -0.060274 2 C -0.187133 3 S -0.193383 4 H 0.098900 5 H 0.134593 6 H 0.145383 7 O -0.421943 8 H 0.260828 9 H 0.110470 10 H 0.112558 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162754 2 C 0.092843 3 S -0.094483 7 O -0.161115 APT charges: 1 1 C 0.438611 2 C 0.141383 3 S -0.146951 4 H 0.026457 5 H -0.013672 6 H -0.029538 7 O -0.598059 8 H 0.265098 9 H -0.050871 10 H -0.032458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355283 2 C 0.098173 3 S -0.120494 7 O -0.332961 Electronic spatial extent (au): = 444.5635 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2543 Y= 0.8401 Z= -0.0156 Tot= 0.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9762 YY= -29.6440 ZZ= -32.8862 XY= 3.2315 XZ= 1.9732 YZ= 0.4695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8074 YY= 4.5248 ZZ= 1.2826 XY= 3.2315 XZ= 1.9732 YZ= 0.4695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5324 YYY= -5.8363 ZZZ= -1.9210 XYY= 0.7301 XXY= 2.9556 XXZ= 1.6932 XZZ= 1.4730 YZZ= 0.0250 YYZ= -0.3457 XYZ= -3.6195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9222 YYYY= -123.3723 ZZZZ= -65.5537 XXXY= 19.2133 XXXZ= -1.0087 YYYX= -5.8604 YYYZ= 2.3999 ZZZX= 2.0928 ZZZY= 1.2537 XXYY= -86.7694 XXZZ= -78.9890 YYZZ= -33.8842 XXYZ= 0.7405 YYXZ= 2.0156 ZZXY= -0.3041 N-N= 1.670477251897D+02 E-N=-1.643970959026D+03 KE= 5.521073769510D+02 Exact polarizability: 58.105 3.493 50.935 0.435 -0.503 44.552 Approx polarizability: 76.385 6.041 75.701 -1.724 1.113 66.643 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 0.000720403 0.001021851 0.000916276 2 6 0.000098107 0.000027297 -0.000052144 3 16 -0.000019446 -0.000026077 -0.000023018 4 1 -0.000014258 0.000001950 -0.000006304 5 1 0.000043686 -0.000007764 0.000058451 6 1 -0.000046598 -0.000046179 -0.000008585 7 8 -0.000002586 0.000168975 0.000140420 8 1 0.000016912 -0.000007026 0.000000871 9 1 -0.000692205 -0.000845012 0.000019311 10 1 -0.000104014 -0.000288014 -0.001045277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045277 RMS 0.000402325 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 166.9940053699 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000030 -0.000138 -0.000163 Rot= 1.000000 -0.000024 0.000033 -0.000024 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) = -553.314731624 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 0.28527148D+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=83404586. 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= 4.24D+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= 6.24D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.27 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 -- -88.85551 -19.13145 -10.22909 -10.21277 -7.94166 Alpha occ. eigenvalues -- -5.90542 -5.90204 -5.89567 -1.03388 -0.80408 Alpha occ. eigenvalues -- -0.71142 -0.61776 -0.52555 -0.47270 -0.46423 Alpha occ. eigenvalues -- -0.42391 -0.38979 -0.35989 -0.33196 -0.29408 Alpha occ. eigenvalues -- -0.25475 Alpha virt. eigenvalues -- -0.01202 0.00042 0.01775 0.02817 0.03392 Alpha virt. eigenvalues -- 0.04008 0.06378 0.06829 0.07135 0.08742 Alpha virt. eigenvalues -- 0.09983 0.10389 0.12699 0.13988 0.15788 Alpha virt. eigenvalues -- 0.16367 0.16872 0.18925 0.20692 0.22169 Alpha virt. eigenvalues -- 0.24046 0.24802 0.25876 0.27514 0.29688 Alpha virt. eigenvalues -- 0.31022 0.31948 0.33480 0.35858 0.37020 Alpha virt. eigenvalues -- 0.40822 0.42131 0.43468 0.45134 0.49253 Alpha virt. eigenvalues -- 0.50491 0.53398 0.55276 0.58171 0.60533 Alpha virt. eigenvalues -- 0.63166 0.64246 0.66642 0.69484 0.70235 Alpha virt. eigenvalues -- 0.76142 0.78392 0.81900 0.85715 0.89475 Alpha virt. eigenvalues -- 0.94290 0.97414 1.01822 1.05513 1.06130 Alpha virt. eigenvalues -- 1.10697 1.15989 1.22405 1.24533 1.30310 Alpha virt. eigenvalues -- 1.31055 1.37275 1.43793 1.47082 1.51376 Alpha virt. eigenvalues -- 1.52121 1.60527 1.66823 1.69777 1.73473 Alpha virt. eigenvalues -- 1.74424 1.78167 1.80952 1.86194 1.92402 Alpha virt. eigenvalues -- 1.98572 2.02226 2.06102 2.11528 2.13377 Alpha virt. eigenvalues -- 2.17076 2.20084 2.22690 2.24692 2.26038 Alpha virt. eigenvalues -- 2.30526 2.31846 2.33578 2.39415 2.42919 Alpha virt. eigenvalues -- 2.46353 2.53128 2.61181 2.70557 2.72047 Alpha virt. eigenvalues -- 2.74775 2.77431 2.79581 2.95691 3.13577 Alpha virt. eigenvalues -- 3.21258 3.24930 3.29791 3.34480 3.38972 Alpha virt. eigenvalues -- 3.41862 3.46786 3.50976 3.53819 3.55005 Alpha virt. eigenvalues -- 3.74875 3.90293 4.18917 4.21318 4.39565 Alpha virt. eigenvalues -- 5.04229 5.39132 5.74928 6.87500 6.97243 Alpha virt. eigenvalues -- 7.02103 7.14945 7.31279 7.90084 17.32854 Alpha virt. eigenvalues -- 17.37363 17.55417 23.84427 23.93186 49.93421 Alpha virt. eigenvalues -- 189.05842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960355 0.209331 -0.001599 -0.024214 -0.058137 -0.022505 2 C 0.209331 5.164120 0.074084 0.012288 0.419320 0.397108 3 S -0.001599 0.074084 15.909728 0.284535 -0.034136 -0.040310 4 H -0.024214 0.012288 0.284535 0.632456 0.004476 -0.010772 5 H -0.058137 0.419320 -0.034136 0.004476 0.558316 -0.027754 6 H -0.022505 0.397108 -0.040310 -0.010772 -0.027754 0.564517 7 O 0.188462 0.006327 -0.030128 0.001147 0.007129 -0.005708 8 H -0.010284 -0.028656 0.031387 -0.000215 0.000395 0.000145 9 H 0.407485 -0.022560 -0.013932 0.000041 -0.004257 0.006781 10 H 0.413338 -0.046334 0.015251 -0.000214 -0.000022 -0.006898 7 8 9 10 1 C 0.188462 -0.010284 0.407485 0.413338 2 C 0.006327 -0.028656 -0.022560 -0.046334 3 S -0.030128 0.031387 -0.013932 0.015251 4 H 0.001147 -0.000215 0.000041 -0.000214 5 H 0.007129 0.000395 -0.004257 -0.000022 6 H -0.005708 0.000145 0.006781 -0.006898 7 O 8.076749 0.274029 -0.042079 -0.053952 8 H 0.274029 0.471845 -0.010055 0.010666 9 H -0.042079 -0.010055 0.610678 -0.042575 10 H -0.053952 0.010666 -0.042575 0.598379 Mulliken charges: 1 1 C -0.062233 2 C -0.185028 3 S -0.194879 4 H 0.100472 5 H 0.134670 6 H 0.145396 7 O -0.421977 8 H 0.260743 9 H 0.110474 10 H 0.112362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160603 2 C 0.095038 3 S -0.094408 7 O -0.161234 APT charges: 1 1 C 0.437998 2 C 0.140416 3 S -0.145712 4 H 0.025688 5 H -0.013889 6 H -0.029338 7 O -0.598011 8 H 0.264672 9 H -0.050054 10 H -0.031770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356174 2 C 0.097189 3 S -0.120023 7 O -0.333340 Electronic spatial extent (au): = 444.6296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2562 Y= 0.8413 Z= -0.0163 Tot= 0.8796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9944 YY= -29.6590 ZZ= -32.8781 XY= 3.2290 XZ= 1.9534 YZ= 0.4643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8173 YY= 4.5182 ZZ= 1.2991 XY= 3.2290 XZ= 1.9534 YZ= 0.4643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5484 YYY= -5.8097 ZZZ= -1.8858 XYY= 0.7322 XXY= 2.9776 XXZ= 1.6802 XZZ= 1.4712 YZZ= 0.0167 YYZ= -0.3643 XYZ= -3.6571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0337 YYYY= -123.4897 ZZZZ= -65.6279 XXXY= 19.1758 XXXZ= -1.1450 YYYX= -5.8756 YYYZ= 2.3839 ZZZX= 2.0982 ZZZY= 1.2362 XXYY= -86.8275 XXZZ= -79.0205 YYZZ= -33.9048 XXYZ= 0.6734 YYXZ= 1.9962 ZZXY= -0.3044 N-N= 1.669940053699D+02 E-N=-1.643854687198D+03 KE= 5.520954178115D+02 Exact polarizability: 58.130 3.476 51.036 0.412 -0.436 44.655 Approx polarizability: 76.430 5.990 75.894 -1.804 1.262 66.879 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 0.000009856 -0.000003325 0.000003255 2 6 -0.000002106 0.000046474 0.000065408 3 16 0.000650698 -0.003155551 -0.003725903 4 1 -0.000666865 0.003142136 0.003717284 5 1 0.000014454 -0.000057335 -0.000018528 6 1 -0.000003436 0.000019560 -0.000037961 7 8 0.000009612 0.000008619 0.000004921 8 1 -0.000008715 0.000005585 -0.000005358 9 1 -0.000000397 -0.000001223 -0.000007608 10 1 -0.000003101 -0.000004940 0.000004490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725903 RMS 0.001270326 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 167.1021146376 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000030 0.000138 0.000163 Rot= 1.000000 0.000024 -0.000033 0.000024 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) = -553.314729839 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.28256690D+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=83404586. 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= 4.23D+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= 6.20D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.12 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 -- -88.85421 -19.13150 -10.22911 -10.21278 -7.94080 Alpha occ. eigenvalues -- -5.90453 -5.90112 -5.89482 -1.03393 -0.80468 Alpha occ. eigenvalues -- -0.71269 -0.61854 -0.52559 -0.47307 -0.46472 Alpha occ. eigenvalues -- -0.42401 -0.39069 -0.36004 -0.33200 -0.29412 Alpha occ. eigenvalues -- -0.25490 Alpha virt. eigenvalues -- -0.01066 0.00036 0.01860 0.02815 0.03453 Alpha virt. eigenvalues -- 0.04075 0.06389 0.06836 0.07146 0.08741 Alpha virt. eigenvalues -- 0.10003 0.10388 0.12745 0.13983 0.15804 Alpha virt. eigenvalues -- 0.16366 0.16876 0.18923 0.20694 0.22174 Alpha virt. eigenvalues -- 0.24057 0.24802 0.25880 0.27503 0.29640 Alpha virt. eigenvalues -- 0.31038 0.31942 0.33477 0.35829 0.37016 Alpha virt. eigenvalues -- 0.40808 0.42249 0.43579 0.45213 0.49277 Alpha virt. eigenvalues -- 0.50521 0.53396 0.55273 0.58203 0.60608 Alpha virt. eigenvalues -- 0.63177 0.64249 0.66647 0.69551 0.70426 Alpha virt. eigenvalues -- 0.76263 0.78385 0.81888 0.85746 0.89475 Alpha virt. eigenvalues -- 0.94344 0.97416 1.01827 1.05507 1.06152 Alpha virt. eigenvalues -- 1.10692 1.15971 1.22409 1.24533 1.30290 Alpha virt. eigenvalues -- 1.31091 1.37284 1.43815 1.47879 1.51769 Alpha virt. eigenvalues -- 1.52470 1.60261 1.66531 1.69663 1.73414 Alpha virt. eigenvalues -- 1.74421 1.78164 1.80959 1.86654 1.92426 Alpha virt. eigenvalues -- 1.98468 2.02699 2.05915 2.11343 2.13428 Alpha virt. eigenvalues -- 2.17046 2.19868 2.22935 2.24893 2.26796 Alpha virt. eigenvalues -- 2.30518 2.31840 2.33571 2.39350 2.43008 Alpha virt. eigenvalues -- 2.46344 2.53131 2.61223 2.70591 2.72563 Alpha virt. eigenvalues -- 2.75312 2.77471 2.79852 2.95695 3.13563 Alpha virt. eigenvalues -- 3.21471 3.24973 3.29793 3.34530 3.38993 Alpha virt. eigenvalues -- 3.41882 3.46790 3.50975 3.53805 3.55007 Alpha virt. eigenvalues -- 3.74919 3.90294 4.18941 4.21325 4.39568 Alpha virt. eigenvalues -- 5.04219 5.39129 5.74924 6.87495 6.97237 Alpha virt. eigenvalues -- 7.02100 7.14940 7.31272 7.91009 17.32929 Alpha virt. eigenvalues -- 17.37858 17.55521 23.84432 23.93192 49.93416 Alpha virt. eigenvalues -- 189.07048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959787 0.210184 -0.005164 -0.024279 -0.058131 -0.022148 2 C 0.210184 5.161990 0.077771 0.013401 0.419933 0.396342 3 S -0.005164 0.077771 15.907384 0.283046 -0.034604 -0.040082 4 H -0.024279 0.013401 0.283046 0.636163 0.004506 -0.010797 5 H -0.058131 0.419933 -0.034604 0.004506 0.558063 -0.027771 6 H -0.022148 0.396342 -0.040082 -0.010797 -0.027771 0.564892 7 O 0.188066 0.006523 -0.029851 0.001058 0.007124 -0.005705 8 H -0.010144 -0.028838 0.031456 -0.000179 0.000401 0.000144 9 H 0.407257 -0.022503 -0.013745 0.000036 -0.004252 0.006784 10 H 0.413447 -0.046511 0.015279 -0.000215 -0.000005 -0.006908 7 8 9 10 1 C 0.188066 -0.010144 0.407257 0.413447 2 C 0.006523 -0.028838 -0.022503 -0.046511 3 S -0.029851 0.031456 -0.013745 0.015279 4 H 0.001058 -0.000179 0.000036 -0.000215 5 H 0.007124 0.000401 -0.004252 -0.000005 6 H -0.005705 0.000144 0.006784 -0.006908 7 O 8.076834 0.273917 -0.042058 -0.053920 8 H 0.273917 0.472032 -0.010060 0.010675 9 H -0.042058 -0.010060 0.610676 -0.042570 10 H -0.053920 0.010675 -0.042570 0.598362 Mulliken charges: 1 1 C -0.058876 2 C -0.188291 3 S -0.191489 4 H 0.097260 5 H 0.134736 6 H 0.145250 7 O -0.421987 8 H 0.260596 9 H 0.110436 10 H 0.112366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163926 2 C 0.091695 3 S -0.094230 7 O -0.161391 APT charges: 1 1 C 0.438233 2 C 0.141472 3 S -0.148277 4 H 0.027235 5 H -0.013665 6 H -0.029691 7 O -0.598451 8 H 0.264958 9 H -0.050066 10 H -0.031748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356419 2 C 0.098116 3 S -0.121042 7 O -0.333493 Electronic spatial extent (au): = 444.4291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2557 Y= 0.8393 Z= -0.0181 Tot= 0.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9751 YY= -29.6480 ZZ= -32.8803 XY= 3.2369 XZ= 1.9667 YZ= 0.4498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8073 YY= 4.5198 ZZ= 1.2875 XY= 3.2369 XZ= 1.9667 YZ= 0.4498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4909 YYY= -5.8558 ZZZ= -1.9171 XYY= 0.7145 XXY= 2.9387 XXZ= 1.6253 XZZ= 1.4744 YZZ= 0.0269 YYZ= -0.3523 XYZ= -3.6428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8439 YYYY= -123.2588 ZZZZ= -65.4500 XXXY= 19.2921 XXXZ= -0.9903 YYYX= -5.8097 YYYZ= 2.4353 ZZZX= 2.1513 ZZZY= 1.2951 XXYY= -86.7420 XXZZ= -78.9787 YYZZ= -33.8794 XXYZ= 0.7036 YYXZ= 1.9870 ZZXY= -0.3148 N-N= 1.671021146376D+02 E-N=-1.644092061000D+03 KE= 5.521205882122D+02 Exact polarizability: 58.085 3.464 50.831 0.411 -0.616 44.444 Approx polarizability: 76.357 6.034 75.512 -1.718 0.884 66.411 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 -0.000010180 0.000002406 -0.000001967 2 6 0.000001850 -0.000047219 -0.000064488 3 16 -0.000686400 0.003333589 0.003929764 4 1 0.000704254 -0.003317746 -0.003927665 5 1 -0.000014608 0.000057438 0.000019829 6 1 0.000004516 -0.000018117 0.000038346 7 8 -0.000009717 -0.000008418 -0.000004623 8 1 0.000008220 -0.000006012 0.000003673 9 1 -0.000001088 -0.000000676 0.000008743 10 1 0.000003153 0.000004755 -0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929764 RMS 0.001341263 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 167.0975651250 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000042 -0.000033 -0.000163 Rot= 1.000000 0.000021 -0.000030 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) = -553.314717030 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.28058693D+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=83404586. 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= 4.23D+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= 6.21D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.69D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.10 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 -- -88.85483 -19.13123 -10.22779 -10.21269 -7.94119 Alpha occ. eigenvalues -- -5.90494 -5.90154 -5.89521 -1.03369 -0.80438 Alpha occ. eigenvalues -- -0.71248 -0.61853 -0.52628 -0.47270 -0.46459 Alpha occ. eigenvalues -- -0.42440 -0.39023 -0.36003 -0.33214 -0.29416 Alpha occ. eigenvalues -- -0.25476 Alpha virt. eigenvalues -- -0.01128 0.00043 0.01828 0.02836 0.03428 Alpha virt. eigenvalues -- 0.04045 0.06387 0.06838 0.07143 0.08743 Alpha virt. eigenvalues -- 0.10004 0.10396 0.12731 0.14009 0.15831 Alpha virt. eigenvalues -- 0.16385 0.16895 0.18996 0.20705 0.22173 Alpha virt. eigenvalues -- 0.24093 0.24847 0.25890 0.27512 0.29670 Alpha virt. eigenvalues -- 0.31039 0.31946 0.33484 0.35837 0.37013 Alpha virt. eigenvalues -- 0.40823 0.42217 0.43494 0.45173 0.49282 Alpha virt. eigenvalues -- 0.50519 0.53400 0.55334 0.58235 0.60598 Alpha virt. eigenvalues -- 0.63279 0.64432 0.66770 0.69538 0.70360 Alpha virt. eigenvalues -- 0.76206 0.78396 0.81894 0.85727 0.89502 Alpha virt. eigenvalues -- 0.94356 0.97425 1.01840 1.05523 1.06133 Alpha virt. eigenvalues -- 1.10702 1.15989 1.22376 1.24544 1.30306 Alpha virt. eigenvalues -- 1.31071 1.37315 1.43957 1.47493 1.51644 Alpha virt. eigenvalues -- 1.52297 1.60406 1.66794 1.69800 1.73498 Alpha virt. eigenvalues -- 1.74554 1.78215 1.81106 1.86434 1.92468 Alpha virt. eigenvalues -- 1.98600 2.02525 2.06076 2.11602 2.13753 Alpha virt. eigenvalues -- 2.17202 2.20038 2.22866 2.24901 2.26484 Alpha virt. eigenvalues -- 2.30854 2.31927 2.34076 2.39597 2.43233 Alpha virt. eigenvalues -- 2.46656 2.53370 2.61346 2.70569 2.72357 Alpha virt. eigenvalues -- 2.75036 2.77378 2.79818 2.95858 3.13451 Alpha virt. eigenvalues -- 3.21405 3.25129 3.29797 3.34559 3.38864 Alpha virt. eigenvalues -- 3.41675 3.46729 3.50894 3.53761 3.55064 Alpha virt. eigenvalues -- 3.74878 3.90619 4.19118 4.22852 4.39850 Alpha virt. eigenvalues -- 5.04260 5.39190 5.74985 6.87514 6.97268 Alpha virt. eigenvalues -- 7.02172 7.15013 7.31319 7.90545 17.32895 Alpha virt. eigenvalues -- 17.37599 17.55480 23.84520 23.94151 49.93441 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952439 0.211542 -0.002882 -0.024197 -0.058028 -0.022476 2 C 0.211542 5.162152 0.075716 0.012793 0.419479 0.396905 3 S -0.002882 0.075716 15.908545 0.283861 -0.034442 -0.040097 4 H -0.024197 0.012793 0.283861 0.634205 0.004490 -0.010789 5 H -0.058028 0.419479 -0.034442 0.004490 0.558416 -0.027740 6 H -0.022476 0.396905 -0.040097 -0.010789 -0.027740 0.564612 7 O 0.188687 0.006395 -0.030032 0.001091 0.007138 -0.005707 8 H -0.010225 -0.028737 0.031391 -0.000197 0.000398 0.000146 9 H 0.408047 -0.022388 -0.013746 0.000038 -0.004239 0.006797 10 H 0.414263 -0.046513 0.015215 -0.000215 -0.000024 -0.006901 7 8 9 10 1 C 0.188687 -0.010225 0.408047 0.414263 2 C 0.006395 -0.028737 -0.022388 -0.046513 3 S -0.030032 0.031391 -0.013746 0.015215 4 H 0.001091 -0.000197 0.000038 -0.000215 5 H 0.007138 0.000398 -0.004239 -0.000024 6 H -0.005707 0.000146 0.006797 -0.006901 7 O 8.077262 0.273939 -0.041582 -0.053913 8 H 0.273939 0.472168 -0.010121 0.010701 9 H -0.041582 -0.010121 0.609923 -0.042968 10 H -0.053913 0.010701 -0.042968 0.598526 Mulliken charges: 1 1 C -0.057170 2 C -0.187344 3 S -0.193531 4 H 0.098919 5 H 0.134552 6 H 0.145250 7 O -0.423278 8 H 0.260536 9 H 0.110239 10 H 0.111828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164897 2 C 0.092457 3 S -0.094612 7 O -0.162742 APT charges: 1 1 C 0.433361 2 C 0.141776 3 S -0.147107 4 H 0.026438 5 H -0.014154 6 H -0.029310 7 O -0.596951 8 H 0.264545 9 H -0.047702 10 H -0.030896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354764 2 C 0.098311 3 S -0.120669 7 O -0.332406 Electronic spatial extent (au): = 444.3916 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2537 Y= 0.8456 Z= -0.0089 Tot= 0.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9779 YY= -29.6487 ZZ= -32.8612 XY= 3.2440 XZ= 1.9739 YZ= 0.4646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8153 YY= 4.5139 ZZ= 1.3014 XY= 3.2440 XZ= 1.9739 YZ= 0.4646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5639 YYY= -5.8050 ZZZ= -1.8562 XYY= 0.7362 XXY= 2.9803 XXZ= 1.6859 XZZ= 1.4995 YZZ= 0.0389 YYZ= -0.3369 XYZ= -3.6395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8195 YYYY= -123.3526 ZZZZ= -65.3162 XXXY= 19.3049 XXXZ= -0.9735 YYYX= -5.7762 YYYZ= 2.4434 ZZZX= 2.1828 ZZZY= 1.2910 XXYY= -86.7715 XXZZ= -78.9138 YYZZ= -33.8364 XXYZ= 0.7141 YYXZ= 2.0199 ZZXY= -0.2778 N-N= 1.670975651250D+02 E-N=-1.644086076448D+03 KE= 5.521243829715D+02 Exact polarizability: 58.040 3.436 50.893 0.397 -0.541 44.376 Approx polarizability: 76.303 5.974 75.629 -1.749 1.063 66.370 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 -0.001224801 -0.001155687 -0.005323317 2 6 -0.000073747 0.000367836 0.000462754 3 16 -0.000000114 0.000001946 0.000003815 4 1 0.000003096 -0.000000224 0.000005461 5 1 0.000070944 -0.000355745 -0.000162323 6 1 0.000027408 0.000035343 -0.000318529 7 8 0.000073828 -0.000183116 -0.000046314 8 1 -0.000004388 -0.000037584 0.000019871 9 1 -0.000312066 -0.000008619 0.006064637 10 1 0.001439839 0.001335850 -0.000706055 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064637 RMS 0.001560621 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 166.9984189142 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000042 0.000033 0.000163 Rot= 1.000000 -0.000021 0.000030 -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) = -553.314719197 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.28695169D+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=83404586. 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= 4.24D+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= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.29 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 -- -88.85491 -19.13172 -10.23040 -10.21286 -7.94128 Alpha occ. eigenvalues -- -5.90502 -5.90162 -5.89529 -1.03411 -0.80436 Alpha occ. eigenvalues -- -0.71164 -0.61777 -0.52487 -0.47307 -0.46437 Alpha occ. eigenvalues -- -0.42352 -0.39025 -0.35991 -0.33182 -0.29403 Alpha occ. eigenvalues -- -0.25489 Alpha virt. eigenvalues -- -0.01135 0.00035 0.01807 0.02796 0.03418 Alpha virt. eigenvalues -- 0.04034 0.06380 0.06827 0.07137 0.08740 Alpha virt. eigenvalues -- 0.09981 0.10380 0.12711 0.13959 0.15758 Alpha virt. eigenvalues -- 0.16348 0.16853 0.18851 0.20681 0.22169 Alpha virt. eigenvalues -- 0.24009 0.24758 0.25868 0.27507 0.29658 Alpha virt. eigenvalues -- 0.31021 0.31943 0.33473 0.35850 0.37024 Alpha virt. eigenvalues -- 0.40808 0.42172 0.43550 0.45172 0.49247 Alpha virt. eigenvalues -- 0.50489 0.53393 0.55214 0.58136 0.60540 Alpha virt. eigenvalues -- 0.63041 0.64073 0.66542 0.69509 0.70300 Alpha virt. eigenvalues -- 0.76193 0.78382 0.81893 0.85731 0.89449 Alpha virt. eigenvalues -- 0.94280 0.97405 1.01808 1.05496 1.06149 Alpha virt. eigenvalues -- 1.10686 1.15972 1.22437 1.24522 1.30293 Alpha virt. eigenvalues -- 1.31076 1.37241 1.43653 1.47461 1.51592 Alpha virt. eigenvalues -- 1.52192 1.60397 1.66564 1.69631 1.73390 Alpha virt. eigenvalues -- 1.74294 1.78118 1.80813 1.86412 1.92358 Alpha virt. eigenvalues -- 1.98441 2.02398 2.05938 2.11213 2.13074 Alpha virt. eigenvalues -- 2.16916 2.19908 2.22807 2.24689 2.26230 Alpha virt. eigenvalues -- 2.30169 2.31741 2.33157 2.39174 2.42689 Alpha virt. eigenvalues -- 2.46069 2.52891 2.61067 2.70573 2.72304 Alpha virt. eigenvalues -- 2.75011 2.77518 2.79574 2.95528 3.13681 Alpha virt. eigenvalues -- 3.21323 3.24776 3.29787 3.34455 3.39102 Alpha virt. eigenvalues -- 3.42065 3.46845 3.51059 3.53863 3.54954 Alpha virt. eigenvalues -- 3.74916 3.89963 4.18370 4.20185 4.39303 Alpha virt. eigenvalues -- 5.04189 5.39071 5.74868 6.87480 6.97210 Alpha virt. eigenvalues -- 7.02030 7.14870 7.31231 7.90544 17.32888 Alpha virt. eigenvalues -- 17.37589 17.55461 23.84317 23.92270 49.93395 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967615 0.208004 -0.003866 -0.024308 -0.058255 -0.022166 2 C 0.208004 5.163924 0.076116 0.012899 0.419788 0.396540 3 S -0.003866 0.076116 15.908578 0.283793 -0.034293 -0.040302 4 H -0.024308 0.012899 0.283793 0.634278 0.004492 -0.010779 5 H -0.058255 0.419788 -0.034293 0.004492 0.557957 -0.027785 6 H -0.022166 0.396540 -0.040302 -0.010779 -0.027785 0.564797 7 O 0.187833 0.006456 -0.029942 0.001115 0.007116 -0.005707 8 H -0.010205 -0.028754 0.031453 -0.000198 0.000398 0.000143 9 H 0.406666 -0.022654 -0.013927 0.000039 -0.004270 0.006766 10 H 0.412523 -0.046326 0.015314 -0.000214 -0.000004 -0.006906 7 8 9 10 1 C 0.187833 -0.010205 0.406666 0.412523 2 C 0.006456 -0.028754 -0.022654 -0.046326 3 S -0.029942 0.031453 -0.013927 0.015314 4 H 0.001115 -0.000198 0.000039 -0.000214 5 H 0.007116 0.000398 -0.004270 -0.000004 6 H -0.005707 0.000143 0.006766 -0.006906 7 O 8.076305 0.274007 -0.042548 -0.053957 8 H 0.274007 0.471706 -0.009993 0.010639 9 H -0.042548 -0.009993 0.611486 -0.042177 10 H -0.053957 0.010639 -0.042177 0.598217 Mulliken charges: 1 1 C -0.063841 2 C -0.185994 3 S -0.192924 4 H 0.098882 5 H 0.134855 6 H 0.145398 7 O -0.420678 8 H 0.260802 9 H 0.110611 10 H 0.112889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159658 2 C 0.094260 3 S -0.094042 7 O -0.159876 APT charges: 1 1 C 0.442917 2 C 0.140096 3 S -0.146885 4 H 0.026502 5 H -0.013400 6 H -0.029718 7 O -0.599532 8 H 0.265092 9 H -0.052451 10 H -0.032619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357846 2 C 0.096978 3 S -0.120384 7 O -0.334440 Electronic spatial extent (au): = 444.6673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2583 Y= 0.8349 Z= -0.0259 Tot= 0.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9916 YY= -29.6581 ZZ= -32.8977 XY= 3.2220 XZ= 1.9460 YZ= 0.4494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8091 YY= 4.5243 ZZ= 1.2848 XY= 3.2220 XZ= 1.9460 YZ= 0.4494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4759 YYY= -5.8608 ZZZ= -1.9479 XYY= 0.7105 XXY= 2.9354 XXZ= 1.6189 XZZ= 1.4456 YZZ= 0.0045 YYZ= -0.3800 XYZ= -3.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0580 YYYY= -123.3947 ZZZZ= -65.7649 XXXY= 19.1634 XXXZ= -1.1627 YYYX= -5.9090 YYYZ= 2.3758 ZZZX= 2.0654 ZZZY= 1.2400 XXYY= -86.7972 XXZZ= -79.0865 YYZZ= -33.9486 XXYZ= 0.6632 YYXZ= 1.9631 ZZXY= -0.3417 N-N= 1.669984189142D+02 E-N=-1.643860250413D+03 KE= 5.520916377038D+02 Exact polarizability: 58.175 3.504 50.974 0.426 -0.512 44.725 Approx polarizability: 76.485 6.050 75.774 -1.772 1.079 66.923 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 0.001219705 0.001123783 0.004991222 2 6 0.000073864 -0.000369203 -0.000458148 3 16 -0.000000058 -0.000001978 -0.000006386 4 1 -0.000002414 0.000001525 -0.000009074 5 1 -0.000071183 0.000357003 0.000164150 6 1 -0.000025018 -0.000033668 0.000317972 7 8 -0.000074764 0.000188088 0.000050276 8 1 0.000003342 0.000037086 -0.000021142 9 1 0.000291327 0.000010859 -0.005725162 10 1 -0.001414800 -0.001313496 0.000696292 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725162 RMS 0.001476443 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 167.0134629805 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000108 0.000066 0.000016 Rot= 1.000000 -0.000018 0.000014 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) = -553.314716296 A.U. after 8 cycles NFock= 8 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 0.28102689D+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=83404586. 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= 4.23D+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= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.75D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.25 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 -- -88.85491 -19.13148 -10.22883 -10.21390 -7.94128 Alpha occ. eigenvalues -- -5.90503 -5.90163 -5.89529 -1.03392 -0.80401 Alpha occ. eigenvalues -- -0.71226 -0.61755 -0.52523 -0.47240 -0.46493 Alpha occ. eigenvalues -- -0.42355 -0.38990 -0.35999 -0.33203 -0.29408 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01139 0.00035 0.01811 0.02813 0.03425 Alpha virt. eigenvalues -- 0.04035 0.06376 0.06834 0.07125 0.08735 Alpha virt. eigenvalues -- 0.09982 0.10388 0.12703 0.13969 0.15759 Alpha virt. eigenvalues -- 0.16349 0.16832 0.18953 0.20684 0.22159 Alpha virt. eigenvalues -- 0.24027 0.24777 0.25872 0.27491 0.29660 Alpha virt. eigenvalues -- 0.31041 0.31949 0.33480 0.35835 0.37025 Alpha virt. eigenvalues -- 0.40811 0.42191 0.43531 0.45175 0.49262 Alpha virt. eigenvalues -- 0.50484 0.53340 0.55348 0.58113 0.60554 Alpha virt. eigenvalues -- 0.63252 0.64198 0.66634 0.69206 0.70302 Alpha virt. eigenvalues -- 0.76189 0.78381 0.81879 0.85703 0.89502 Alpha virt. eigenvalues -- 0.94275 0.97430 1.01817 1.05494 1.06153 Alpha virt. eigenvalues -- 1.10665 1.15959 1.22456 1.24562 1.30293 Alpha virt. eigenvalues -- 1.31111 1.37272 1.43796 1.47465 1.51562 Alpha virt. eigenvalues -- 1.52228 1.60194 1.66636 1.69676 1.73410 Alpha virt. eigenvalues -- 1.74365 1.78104 1.80904 1.86418 1.92480 Alpha virt. eigenvalues -- 1.98466 2.02319 2.05909 2.11283 2.13080 Alpha virt. eigenvalues -- 2.17279 2.19712 2.22688 2.24460 2.26138 Alpha virt. eigenvalues -- 2.30102 2.31843 2.33640 2.39285 2.42821 Alpha virt. eigenvalues -- 2.46265 2.53104 2.61184 2.70541 2.72341 Alpha virt. eigenvalues -- 2.75038 2.77530 2.79649 2.95661 3.13710 Alpha virt. eigenvalues -- 3.21328 3.24972 3.29590 3.34487 3.38929 Alpha virt. eigenvalues -- 3.41855 3.46966 3.51003 3.53904 3.55009 Alpha virt. eigenvalues -- 3.74702 3.90304 4.17594 4.21526 4.39398 Alpha virt. eigenvalues -- 5.04212 5.39131 5.74969 6.87504 6.97231 Alpha virt. eigenvalues -- 7.02074 7.14963 7.31276 7.90555 17.32886 Alpha virt. eigenvalues -- 17.37591 17.55477 23.83542 23.93244 49.93416 Alpha virt. eigenvalues -- 189.06451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959446 0.208609 -0.003082 -0.024265 -0.058272 -0.022400 2 C 0.208609 5.169268 0.074807 0.012726 0.418762 0.396168 3 S -0.003082 0.074807 15.909167 0.283856 -0.034464 -0.040429 4 H -0.024265 0.012726 0.283856 0.634355 0.004472 -0.010775 5 H -0.058272 0.418762 -0.034464 0.004472 0.558515 -0.027479 6 H -0.022400 0.396168 -0.040429 -0.010775 -0.027479 0.564788 7 O 0.188405 0.006498 -0.029958 0.001116 0.007133 -0.005742 8 H -0.010297 -0.028694 0.031393 -0.000199 0.000397 0.000159 9 H 0.407522 -0.022617 -0.013845 0.000035 -0.004247 0.006767 10 H 0.413480 -0.046213 0.015269 -0.000217 -0.000030 -0.006875 7 8 9 10 1 C 0.188405 -0.010297 0.407522 0.413480 2 C 0.006498 -0.028694 -0.022617 -0.046213 3 S -0.029958 0.031393 -0.013845 0.015269 4 H 0.001116 -0.000199 0.000035 -0.000217 5 H 0.007133 0.000397 -0.004247 -0.000030 6 H -0.005742 0.000159 0.006767 -0.006875 7 O 8.076605 0.274034 -0.042190 -0.053810 8 H 0.274034 0.471879 -0.010042 0.010700 9 H -0.042190 -0.010042 0.610939 -0.042677 10 H -0.053810 0.010700 -0.042677 0.598056 Mulliken charges: 1 1 C -0.059147 2 C -0.189314 3 S -0.192713 4 H 0.098895 5 H 0.135214 6 H 0.145818 7 O -0.422092 8 H 0.260669 9 H 0.110354 10 H 0.112317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163524 2 C 0.091718 3 S -0.093819 7 O -0.161422 APT charges: 1 1 C 0.436105 2 C 0.144101 3 S -0.146750 4 H 0.026373 5 H -0.015141 6 H -0.030545 7 O -0.598290 8 H 0.264927 9 H -0.050330 10 H -0.030450 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355325 2 C 0.098415 3 S -0.120377 7 O -0.333363 Electronic spatial extent (au): = 444.6066 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2540 Y= 0.8379 Z= -0.0178 Tot= 0.8757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9764 YY= -29.6640 ZZ= -32.8875 XY= 3.2384 XZ= 1.9584 YZ= 0.4604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8004 YY= 4.5119 ZZ= 1.2885 XY= 3.2384 XZ= 1.9584 YZ= 0.4604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5528 YYY= -5.8703 ZZZ= -1.9088 XYY= 0.7330 XXY= 2.9550 XXZ= 1.6582 XZZ= 1.4791 YZZ= 0.0078 YYZ= -0.3425 XYZ= -3.6512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7304 YYYY= -123.5249 ZZZZ= -65.6734 XXXY= 19.3199 XXXZ= -1.0703 YYYX= -5.7898 YYYZ= 2.4425 ZZZX= 2.1119 ZZZY= 1.2507 XXYY= -86.7807 XXZZ= -79.0051 YYZZ= -33.9565 XXYZ= 0.6953 YYXZ= 1.9860 ZZXY= -0.2860 N-N= 1.670134629805D+02 E-N=-1.643896333724D+03 KE= 5.520970615646D+02 Exact polarizability: 58.058 3.406 51.024 0.415 -0.508 44.668 Approx polarizability: 76.351 5.916 75.821 -1.760 1.120 66.840 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 -0.002278997 -0.002077742 0.002168065 2 6 -0.001117287 0.003902916 -0.001630439 3 16 0.000047819 0.000054869 0.000006063 4 1 -0.000003275 -0.000028843 -0.000012274 5 1 0.001165907 -0.003791051 -0.001650813 6 1 -0.000160085 -0.000136934 0.003274815 7 8 0.000063279 -0.000000258 -0.000046052 8 1 -0.000042142 -0.000011413 0.000023245 9 1 0.000007102 -0.000023429 -0.001164758 10 1 0.002317678 0.002111886 -0.000967852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902916 RMS 0.001578150 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 167.0825365876 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000108 -0.000066 -0.000016 Rot= 1.000000 0.000018 -0.000014 -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) = -553.314715515 A.U. after 8 cycles NFock= 8 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 0.28653123D+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=83404586. 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= 4.24D+01 1.80D+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= 6.21D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.62D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.14 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 -- -88.85482 -19.13147 -10.22937 -10.21164 -7.94119 Alpha occ. eigenvalues -- -5.90493 -5.90154 -5.89520 -1.03389 -0.80474 Alpha occ. eigenvalues -- -0.71184 -0.61876 -0.52591 -0.47338 -0.46404 Alpha occ. eigenvalues -- -0.42437 -0.39058 -0.35995 -0.33193 -0.29412 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01124 0.00043 0.01824 0.02820 0.03422 Alpha virt. eigenvalues -- 0.04043 0.06391 0.06831 0.07155 0.08747 Alpha virt. eigenvalues -- 0.10003 0.10388 0.12738 0.14000 0.15829 Alpha virt. eigenvalues -- 0.16381 0.16923 0.18895 0.20702 0.22183 Alpha virt. eigenvalues -- 0.24075 0.24828 0.25885 0.27527 0.29667 Alpha virt. eigenvalues -- 0.31018 0.31940 0.33477 0.35851 0.37012 Alpha virt. eigenvalues -- 0.40820 0.42198 0.43513 0.45171 0.49267 Alpha virt. eigenvalues -- 0.50524 0.53452 0.55198 0.58261 0.60587 Alpha virt. eigenvalues -- 0.63095 0.64297 0.66657 0.69823 0.70376 Alpha virt. eigenvalues -- 0.76212 0.78395 0.81909 0.85755 0.89447 Alpha virt. eigenvalues -- 0.94359 0.97401 1.01831 1.05525 1.06130 Alpha virt. eigenvalues -- 1.10723 1.16001 1.22358 1.24504 1.30306 Alpha virt. eigenvalues -- 1.31035 1.37286 1.43814 1.47487 1.51674 Alpha virt. eigenvalues -- 1.52259 1.60611 1.66725 1.69757 1.73472 Alpha virt. eigenvalues -- 1.74473 1.78238 1.81014 1.86428 1.92350 Alpha virt. eigenvalues -- 1.98571 2.02599 2.06101 2.11585 2.13702 Alpha virt. eigenvalues -- 2.16842 2.20223 2.22998 2.25029 2.26663 Alpha virt. eigenvalues -- 2.30951 2.31866 2.33537 2.39487 2.43115 Alpha virt. eigenvalues -- 2.46440 2.53166 2.61221 2.70601 2.72313 Alpha virt. eigenvalues -- 2.75013 2.77359 2.79752 2.95722 3.13430 Alpha virt. eigenvalues -- 3.21399 3.24937 3.29996 3.34520 3.39041 Alpha virt. eigenvalues -- 3.41884 3.46602 3.50955 3.53727 3.55005 Alpha virt. eigenvalues -- 3.75094 3.90278 4.19755 4.21651 4.39758 Alpha virt. eigenvalues -- 5.04236 5.39130 5.74885 6.87490 6.97248 Alpha virt. eigenvalues -- 7.02129 7.14921 7.31275 7.90534 17.32897 Alpha virt. eigenvalues -- 17.37597 17.55463 23.85264 23.93206 49.93420 Alpha virt. eigenvalues -- 189.06428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960661 0.210956 -0.003677 -0.024238 -0.057995 -0.022237 2 C 0.210956 5.156672 0.077050 0.012964 0.420482 0.397273 3 S -0.003677 0.077050 15.907949 0.283799 -0.034258 -0.039965 4 H -0.024238 0.012964 0.283799 0.634126 0.004511 -0.010793 5 H -0.057995 0.420482 -0.034258 0.004511 0.557894 -0.028046 6 H -0.022237 0.397273 -0.039965 -0.010793 -0.028046 0.564645 7 O 0.188125 0.006346 -0.030017 0.001091 0.007120 -0.005672 8 H -0.010135 -0.028793 0.031450 -0.000196 0.000399 0.000129 9 H 0.407225 -0.022449 -0.013832 0.000042 -0.004262 0.006797 10 H 0.413292 -0.046621 0.015262 -0.000213 0.000002 -0.006932 7 8 9 10 1 C 0.188125 -0.010135 0.407225 0.413292 2 C 0.006346 -0.028793 -0.022449 -0.046621 3 S -0.030017 0.031450 -0.013832 0.015262 4 H 0.001091 -0.000196 0.000042 -0.000213 5 H 0.007120 0.000399 -0.004262 0.000002 6 H -0.005672 0.000129 0.006797 -0.006932 7 O 8.076976 0.273911 -0.041948 -0.054060 8 H 0.273911 0.471998 -0.010073 0.010641 9 H -0.041948 -0.010073 0.610410 -0.042466 10 H -0.054060 0.010641 -0.042466 0.598699 Mulliken charges: 1 1 C -0.061976 2 C -0.183881 3 S -0.193759 4 H 0.098908 5 H 0.134153 6 H 0.144802 7 O -0.421871 8 H 0.260670 9 H 0.110556 10 H 0.112398 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160978 2 C 0.095074 3 S -0.094851 7 O -0.161201 APT charges: 1 1 C 0.440137 2 C 0.137814 3 S -0.147254 4 H 0.026568 5 H -0.012426 6 H -0.028491 7 O -0.598179 8 H 0.264706 9 H -0.049792 10 H -0.033082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357263 2 C 0.096897 3 S -0.120686 7 O -0.333473 Electronic spatial extent (au): = 444.4523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2580 Y= 0.8425 Z= -0.0166 Tot= 0.8812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9932 YY= -29.6432 ZZ= -32.8709 XY= 3.2276 XZ= 1.9619 YZ= 0.4538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8241 YY= 4.5259 ZZ= 1.2982 XY= 3.2276 XZ= 1.9619 YZ= 0.4538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4861 YYY= -5.7963 ZZZ= -1.8940 XYY= 0.7134 XXY= 2.9604 XXZ= 1.6471 XZZ= 1.4664 YZZ= 0.0356 YYZ= -0.3741 XYZ= -3.6489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1489 YYYY= -123.2252 ZZZZ= -65.4044 XXXY= 19.1476 XXXZ= -1.0645 YYYX= -5.8959 YYYZ= 2.3772 ZZZX= 2.1380 ZZZY= 1.2809 XXYY= -86.7891 XXZZ= -78.9942 YYZZ= -33.8284 XXYZ= 0.6822 YYXZ= 1.9973 ZZXY= -0.3333 N-N= 1.670825365876D+02 E-N=-1.644050029169D+03 KE= 5.521189683923D+02 Exact polarizability: 58.158 3.535 50.844 0.408 -0.545 44.431 Approx polarizability: 76.438 6.108 75.585 -1.761 1.021 66.449 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 0.002205784 0.002009743 -0.002154441 2 6 0.001157350 -0.004063187 0.001662320 3 16 -0.000047368 -0.000053398 -0.000008553 4 1 0.000004201 0.000030352 0.000008556 5 1 -0.001211416 0.003944752 0.001720376 6 1 0.000168202 0.000142392 -0.003373195 7 8 -0.000063564 0.000002203 0.000046327 8 1 0.000041617 0.000011038 -0.000024569 9 1 -0.000008035 0.000023163 0.001180185 10 1 -0.002246771 -0.002047058 0.000942994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063187 RMS 0.001603222 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 167.0971439295 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000092 -0.000205 0.000108 Rot= 1.000000 -0.000025 0.000023 0.000010 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) = -553.314714612 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.28663082D+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=83404586. 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= 4.22D+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= 6.21D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.75D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.71D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.09 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 -- -88.85480 -19.13136 -10.22850 -10.21205 -7.94117 Alpha occ. eigenvalues -- -5.90491 -5.90152 -5.89518 -1.03379 -0.80460 Alpha occ. eigenvalues -- -0.71236 -0.61884 -0.52535 -0.47318 -0.46518 Alpha occ. eigenvalues -- -0.42390 -0.39085 -0.35991 -0.33222 -0.29394 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01126 0.00039 0.01838 0.02824 0.03428 Alpha virt. eigenvalues -- 0.04052 0.06393 0.06837 0.07153 0.08741 Alpha virt. eigenvalues -- 0.10001 0.10405 0.12750 0.14003 0.15801 Alpha virt. eigenvalues -- 0.16400 0.16944 0.18990 0.20683 0.22169 Alpha virt. eigenvalues -- 0.24059 0.24839 0.25880 0.27521 0.29665 Alpha virt. eigenvalues -- 0.31023 0.31942 0.33480 0.35839 0.37005 Alpha virt. eigenvalues -- 0.40824 0.42191 0.43547 0.45184 0.49284 Alpha virt. eigenvalues -- 0.50529 0.53422 0.55392 0.58258 0.60580 Alpha virt. eigenvalues -- 0.63332 0.64192 0.66701 0.69706 0.70365 Alpha virt. eigenvalues -- 0.76202 0.78371 0.81898 0.85738 0.89456 Alpha virt. eigenvalues -- 0.94340 0.97422 1.01852 1.05519 1.06155 Alpha virt. eigenvalues -- 1.10709 1.15989 1.22416 1.24563 1.30268 Alpha virt. eigenvalues -- 1.31090 1.37270 1.43799 1.47490 1.51662 Alpha virt. eigenvalues -- 1.52315 1.60533 1.66734 1.69736 1.73501 Alpha virt. eigenvalues -- 1.74502 1.78332 1.81001 1.86457 1.92591 Alpha virt. eigenvalues -- 1.98670 2.02589 2.06071 2.11512 2.13556 Alpha virt. eigenvalues -- 2.17386 2.20267 2.23046 2.25016 2.26537 Alpha virt. eigenvalues -- 2.30639 2.32070 2.33848 2.39605 2.43158 Alpha virt. eigenvalues -- 2.46575 2.53320 2.61198 2.70524 2.72298 Alpha virt. eigenvalues -- 2.75043 2.77447 2.79678 2.95728 3.13634 Alpha virt. eigenvalues -- 3.21496 3.24866 3.29780 3.34502 3.39041 Alpha virt. eigenvalues -- 3.41759 3.46656 3.50912 3.53687 3.55108 Alpha virt. eigenvalues -- 3.74978 3.90463 4.19824 4.22128 4.39870 Alpha virt. eigenvalues -- 5.04221 5.39164 5.75024 6.87520 6.97239 Alpha virt. eigenvalues -- 7.02100 7.14998 7.31291 7.90535 17.32900 Alpha virt. eigenvalues -- 17.37599 17.55474 23.84985 23.93800 49.93432 Alpha virt. eigenvalues -- 189.06427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956541 0.211007 -0.003899 -0.024204 -0.058087 -0.022030 2 C 0.211007 5.159046 0.077053 0.012849 0.420185 0.396748 3 S -0.003899 0.077053 15.907891 0.283847 -0.034257 -0.040069 4 H -0.024204 0.012849 0.283847 0.634168 0.004507 -0.010784 5 H -0.058087 0.420185 -0.034257 0.004507 0.558052 -0.027950 6 H -0.022030 0.396748 -0.040069 -0.010784 -0.027950 0.564827 7 O 0.188642 0.006374 -0.029960 0.001093 0.007128 -0.005723 8 H -0.010287 -0.028678 0.031382 -0.000194 0.000401 0.000149 9 H 0.407851 -0.022841 -0.013810 0.000041 -0.004272 0.006787 10 H 0.413405 -0.045936 0.015271 -0.000217 0.000015 -0.006890 7 8 9 10 1 C 0.188642 -0.010287 0.407851 0.413405 2 C 0.006374 -0.028678 -0.022841 -0.045936 3 S -0.029960 0.031382 -0.013810 0.015271 4 H 0.001093 -0.000194 0.000041 -0.000217 5 H 0.007128 0.000401 -0.004272 0.000015 6 H -0.005723 0.000149 0.006787 -0.006890 7 O 8.076837 0.274089 -0.042197 -0.053731 8 H 0.274089 0.471819 -0.010035 0.010716 9 H -0.042197 -0.010035 0.611208 -0.042771 10 H -0.053731 0.010716 -0.042771 0.598174 Mulliken charges: 1 1 C -0.058939 2 C -0.185808 3 S -0.193450 4 H 0.098894 5 H 0.134277 6 H 0.144935 7 O -0.422553 8 H 0.260638 9 H 0.110040 10 H 0.111964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163065 2 C 0.093405 3 S -0.094556 7 O -0.161915 APT charges: 1 1 C 0.436740 2 C 0.138785 3 S -0.146347 4 H 0.026601 5 H -0.012896 6 H -0.029199 7 O -0.597976 8 H 0.264970 9 H -0.050540 10 H -0.030138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356062 2 C 0.096689 3 S -0.119746 7 O -0.333006 Electronic spatial extent (au): = 444.3682 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2516 Y= 0.8472 Z= -0.0205 Tot= 0.8840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9737 YY= -29.6355 ZZ= -32.8766 XY= 3.2434 XZ= 1.9567 YZ= 0.4541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8118 YY= 4.5265 ZZ= 1.2853 XY= 3.2434 XZ= 1.9567 YZ= 0.4541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5717 YYY= -5.7665 ZZZ= -1.9212 XYY= 0.7453 XXY= 2.9889 XXZ= 1.6471 XZZ= 1.4799 YZZ= 0.0383 YYZ= -0.3703 XYZ= -3.6496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7489 YYYY= -123.1100 ZZZZ= -65.5587 XXXY= 19.3105 XXXZ= -1.0869 YYYX= -5.7567 YYYZ= 2.3801 ZZZX= 2.0828 ZZZY= 1.2525 XXYY= -86.7080 XXZZ= -78.9698 YYZZ= -33.8477 XXYZ= 0.6870 YYXZ= 1.9914 ZZXY= -0.2899 N-N= 1.670971439295D+02 E-N=-1.644084084638D+03 KE= 5.521244851282D+02 Exact polarizability: 57.964 3.400 50.772 0.443 -0.513 44.535 Approx polarizability: 76.191 5.928 75.474 -1.716 1.079 66.605 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 -0.003814993 -0.003380964 0.003078439 2 6 0.000806587 -0.003001859 0.000324148 3 16 0.000026594 -0.000006943 -0.000031520 4 1 0.000002606 0.000033296 0.000015370 5 1 -0.000909294 0.002922467 0.001241586 6 1 0.000067731 0.000054114 -0.001503569 7 8 0.000114594 0.000038623 -0.000070473 8 1 -0.000083575 -0.000015337 0.000039931 9 1 0.000016849 -0.000023528 -0.001542557 10 1 0.003772902 0.003380131 -0.001551355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814993 RMS 0.001721285 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 166.9988660806 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000092 0.000205 -0.000108 Rot= 1.000000 0.000025 -0.000023 -0.000010 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) = -553.314716212 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.28024222D+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=83404586. 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= 4.25D+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= 6.23D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 5.10D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.30 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 -- -88.85493 -19.13159 -10.22969 -10.21350 -7.94130 Alpha occ. eigenvalues -- -5.90504 -5.90165 -5.89531 -1.03401 -0.80415 Alpha occ. eigenvalues -- -0.71175 -0.61746 -0.52579 -0.47259 -0.46379 Alpha occ. eigenvalues -- -0.42401 -0.38963 -0.36002 -0.33174 -0.29426 Alpha occ. eigenvalues -- -0.25488 Alpha virt. eigenvalues -- -0.01137 0.00039 0.01798 0.02808 0.03419 Alpha virt. eigenvalues -- 0.04027 0.06375 0.06828 0.07127 0.08742 Alpha virt. eigenvalues -- 0.09984 0.10370 0.12691 0.13966 0.15791 Alpha virt. eigenvalues -- 0.16332 0.16802 0.18861 0.20703 0.22174 Alpha virt. eigenvalues -- 0.24042 0.24767 0.25876 0.27497 0.29662 Alpha virt. eigenvalues -- 0.31037 0.31948 0.33477 0.35848 0.37031 Alpha virt. eigenvalues -- 0.40807 0.42198 0.43497 0.45161 0.49245 Alpha virt. eigenvalues -- 0.50478 0.53371 0.55151 0.58115 0.60561 Alpha virt. eigenvalues -- 0.63015 0.64304 0.66596 0.69329 0.70305 Alpha virt. eigenvalues -- 0.76198 0.78406 0.81889 0.85720 0.89494 Alpha virt. eigenvalues -- 0.94294 0.97409 1.01797 1.05500 1.06128 Alpha virt. eigenvalues -- 1.10679 1.15972 1.22398 1.24504 1.30330 Alpha virt. eigenvalues -- 1.31055 1.37289 1.43811 1.47463 1.51576 Alpha virt. eigenvalues -- 1.52172 1.60270 1.66627 1.69694 1.73386 Alpha virt. eigenvalues -- 1.74339 1.78002 1.80914 1.86388 1.92237 Alpha virt. eigenvalues -- 1.98367 2.02338 2.05939 2.11347 2.13236 Alpha virt. eigenvalues -- 2.16723 2.19670 2.22647 2.24542 2.26230 Alpha virt. eigenvalues -- 2.30416 2.31558 2.33378 2.39164 2.42780 Alpha virt. eigenvalues -- 2.46130 2.52943 2.61208 2.70613 2.72358 Alpha virt. eigenvalues -- 2.75005 2.77451 2.79723 2.95658 3.13503 Alpha virt. eigenvalues -- 3.21229 3.25041 3.29802 3.34515 3.38917 Alpha virt. eigenvalues -- 3.41982 3.46925 3.51041 3.53928 3.54919 Alpha virt. eigenvalues -- 3.74815 3.90108 4.18029 4.20537 4.39304 Alpha virt. eigenvalues -- 5.04228 5.39098 5.74831 6.87473 6.97241 Alpha virt. eigenvalues -- 7.02103 7.14885 7.31259 7.90554 17.32883 Alpha virt. eigenvalues -- 17.37588 17.55466 23.83876 23.92601 49.93404 Alpha virt. eigenvalues -- 189.06452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963578 0.208522 -0.002851 -0.024298 -0.058185 -0.022615 2 C 0.208522 5.167001 0.074783 0.012842 0.419068 0.396701 3 S -0.002851 0.074783 15.909235 0.283806 -0.034474 -0.040330 4 H -0.024298 0.012842 0.283806 0.634314 0.004476 -0.010784 5 H -0.058185 0.419068 -0.034474 0.004476 0.558338 -0.027574 6 H -0.022615 0.396701 -0.040330 -0.010784 -0.027574 0.564585 7 O 0.187881 0.006476 -0.030017 0.001113 0.007125 -0.005690 8 H -0.010143 -0.028811 0.031460 -0.000200 0.000395 0.000140 9 H 0.406902 -0.022226 -0.013867 0.000037 -0.004237 0.006777 10 H 0.413355 -0.046892 0.015261 -0.000213 -0.000042 -0.006917 7 8 9 10 1 C 0.187881 -0.010143 0.406902 0.413355 2 C 0.006476 -0.028811 -0.022226 -0.046892 3 S -0.030017 0.031460 -0.013867 0.015261 4 H 0.001113 -0.000200 0.000037 -0.000213 5 H 0.007125 0.000395 -0.004237 -0.000042 6 H -0.005690 0.000140 0.006777 -0.006917 7 O 8.076743 0.273855 -0.041941 -0.054137 8 H 0.273855 0.472057 -0.010078 0.010624 9 H -0.041941 -0.010078 0.610139 -0.042373 10 H -0.054137 0.010624 -0.042373 0.598602 Mulliken charges: 1 1 C -0.062146 2 C -0.187464 3 S -0.193007 4 H 0.098908 5 H 0.135111 6 H 0.145706 7 O -0.421408 8 H 0.260702 9 H 0.110867 10 H 0.112731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161452 2 C 0.093354 3 S -0.094100 7 O -0.160706 APT charges: 1 1 C 0.439529 2 C 0.143100 3 S -0.147654 4 H 0.026339 5 H -0.014663 6 H -0.029827 7 O -0.598498 8 H 0.264666 9 H -0.049588 10 H -0.033404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356537 2 C 0.098610 3 S -0.121315 7 O -0.333832 Electronic spatial extent (au): = 444.6908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2604 Y= 0.8331 Z= -0.0140 Tot= 0.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9961 YY= -29.6717 ZZ= -32.8818 XY= 3.2224 XZ= 1.9636 YZ= 0.4600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8129 YY= 4.5115 ZZ= 1.3014 XY= 3.2224 XZ= 1.9636 YZ= 0.4600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4666 YYY= -5.8999 ZZZ= -1.8817 XYY= 0.7009 XXY= 2.9262 XXZ= 1.6581 XZZ= 1.4655 YZZ= 0.0052 YYZ= -0.3464 XYZ= -3.6506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1327 YYYY= -123.6398 ZZZZ= -65.5187 XXXY= 19.1559 XXXZ= -1.0481 YYYX= -5.9297 YYYZ= 2.4394 ZZZX= 2.1670 ZZZY= 1.2791 XXYY= -86.8623 XXZZ= -79.0297 YYZZ= -33.9370 XXYZ= 0.6904 YYXZ= 1.9918 ZZXY= -0.3296 N-N= 1.669988660806D+02 E-N=-1.643862289865D+03 KE= 5.520915483610D+02 Exact polarizability: 58.253 3.541 51.097 0.380 -0.540 44.564 Approx polarizability: 76.599 6.098 75.931 -1.805 1.062 66.682 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 0.003631992 0.003209475 -0.003032332 2 6 -0.000780831 0.002916836 -0.000342882 3 16 -0.000026313 0.000007394 0.000029399 4 1 -0.000001795 -0.000031942 -0.000019016 5 1 0.000884020 -0.002837712 -0.001203415 6 1 -0.000064811 -0.000052080 0.001485558 7 8 -0.000114452 -0.000034594 0.000070963 8 1 0.000082937 0.000014953 -0.000041126 9 1 -0.000016176 0.000025096 0.001568923 10 1 -0.003594571 -0.003217427 0.001483927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003631992 RMS 0.001657174 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 167.0363511756 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000049 -0.000082 -0.000245 Rot= 1.000000 0.000094 -0.000001 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) = -553.314713964 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.28060860D+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=83404586. 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= 4.24D+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= 6.21D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.69D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.22 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 -- -88.85489 -19.13145 -10.22909 -10.21303 -7.94125 Alpha occ. eigenvalues -- -5.90500 -5.90160 -5.89527 -1.03386 -0.80432 Alpha occ. eigenvalues -- -0.71207 -0.61800 -0.52534 -0.47316 -0.46442 Alpha occ. eigenvalues -- -0.42338 -0.39058 -0.35996 -0.33178 -0.29411 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01141 0.00036 0.01819 0.02809 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06389 0.06830 0.07138 0.08737 Alpha virt. eigenvalues -- 0.09993 0.10392 0.12731 0.13983 0.15773 Alpha virt. eigenvalues -- 0.16325 0.16905 0.18925 0.20682 0.22144 Alpha virt. eigenvalues -- 0.24039 0.24805 0.25873 0.27515 0.29672 Alpha virt. eigenvalues -- 0.31025 0.31956 0.33484 0.35860 0.37003 Alpha virt. eigenvalues -- 0.40809 0.42193 0.43509 0.45190 0.49266 Alpha virt. eigenvalues -- 0.50521 0.53344 0.55265 0.58219 0.60574 Alpha virt. eigenvalues -- 0.63138 0.64261 0.66640 0.69352 0.70354 Alpha virt. eigenvalues -- 0.76212 0.78391 0.81901 0.85705 0.89495 Alpha virt. eigenvalues -- 0.94295 0.97417 1.01835 1.05520 1.06131 Alpha virt. eigenvalues -- 1.10682 1.16024 1.22429 1.24539 1.30315 Alpha virt. eigenvalues -- 1.31039 1.37279 1.43815 1.47465 1.51566 Alpha virt. eigenvalues -- 1.52240 1.60393 1.66646 1.69735 1.73451 Alpha virt. eigenvalues -- 1.74347 1.78198 1.80900 1.86415 1.92381 Alpha virt. eigenvalues -- 1.98576 2.02399 2.06007 2.11507 2.13140 Alpha virt. eigenvalues -- 2.16997 2.20054 2.22745 2.24770 2.26511 Alpha virt. eigenvalues -- 2.30206 2.31783 2.33551 2.39371 2.42938 Alpha virt. eigenvalues -- 2.46440 2.53000 2.61217 2.70564 2.72318 Alpha virt. eigenvalues -- 2.75036 2.77462 2.79646 2.95743 3.13596 Alpha virt. eigenvalues -- 3.21333 3.25006 3.29731 3.34528 3.38945 Alpha virt. eigenvalues -- 3.41842 3.46854 3.51003 3.53761 3.55017 Alpha virt. eigenvalues -- 3.74871 3.90306 4.18588 4.21277 4.39510 Alpha virt. eigenvalues -- 5.04234 5.39147 5.74926 6.87498 6.97244 Alpha virt. eigenvalues -- 7.02115 7.14935 7.31278 7.90538 17.32889 Alpha virt. eigenvalues -- 17.37590 17.55465 23.84222 23.93178 49.93423 Alpha virt. eigenvalues -- 189.06431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959832 0.209521 -0.002778 -0.024176 -0.057763 -0.022784 2 C 0.209521 5.165886 0.074818 0.012568 0.419362 0.396759 3 S -0.002778 0.074818 15.908823 0.284026 -0.034160 -0.040611 4 H -0.024176 0.012568 0.284026 0.634061 0.004511 -0.010772 5 H -0.057763 0.419362 -0.034160 0.004511 0.557824 -0.027699 6 H -0.022784 0.396759 -0.040611 -0.010772 -0.027699 0.565066 7 O 0.188457 0.006051 -0.030018 0.001121 0.007142 -0.005736 8 H -0.010136 -0.028754 0.031397 -0.000199 0.000397 0.000159 9 H 0.407052 -0.022226 -0.013837 0.000038 -0.004251 0.006765 10 H 0.413592 -0.046617 0.015257 -0.000213 0.000001 -0.006897 7 8 9 10 1 C 0.188457 -0.010136 0.407052 0.413592 2 C 0.006051 -0.028754 -0.022226 -0.046617 3 S -0.030018 0.031397 -0.013837 0.015257 4 H 0.001121 -0.000199 0.000038 -0.000213 5 H 0.007142 0.000397 -0.004251 0.000001 6 H -0.005736 0.000159 0.006765 -0.006897 7 O 8.076852 0.273932 -0.042031 -0.053944 8 H 0.273932 0.471964 -0.010047 0.010661 9 H -0.042031 -0.010047 0.610657 -0.042583 10 H -0.053944 0.010661 -0.042583 0.598325 Mulliken charges: 1 1 C -0.060818 2 C -0.187368 3 S -0.192916 4 H 0.099036 5 H 0.134636 6 H 0.145750 7 O -0.421826 8 H 0.260626 9 H 0.110461 10 H 0.112418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162062 2 C 0.093019 3 S -0.093881 7 O -0.161200 APT charges: 1 1 C 0.437280 2 C 0.141536 3 S -0.147404 4 H 0.026736 5 H -0.013026 6 H -0.030584 7 O -0.597524 8 H 0.264708 9 H -0.049969 10 H -0.031752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355559 2 C 0.097926 3 S -0.120668 7 O -0.332817 Electronic spatial extent (au): = 444.5511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2571 Y= 0.8413 Z= -0.0127 Tot= 0.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9871 YY= -29.6535 ZZ= -32.8805 XY= 3.2345 XZ= 1.9645 YZ= 0.4639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8134 YY= 4.5202 ZZ= 1.2932 XY= 3.2345 XZ= 1.9645 YZ= 0.4639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5111 YYY= -5.8275 ZZZ= -1.8693 XYY= 0.7223 XXY= 2.9595 XXZ= 1.6639 XZZ= 1.4699 YZZ= 0.0243 YYZ= -0.3403 XYZ= -3.6491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9457 YYYY= -123.2896 ZZZZ= -65.6477 XXXY= 19.2184 XXXZ= -1.0515 YYYX= -5.8491 YYYZ= 2.4712 ZZZX= 2.1389 ZZZY= 1.3169 XXYY= -86.7697 XXZZ= -79.0277 YYZZ= -33.9039 XXYZ= 0.7128 YYXZ= 1.9995 ZZXY= -0.3150 N-N= 1.670363511756D+02 E-N=-1.643947559097D+03 KE= 5.521044061891D+02 Exact polarizability: 58.124 3.501 50.872 0.397 -0.589 44.651 Approx polarizability: 76.414 6.064 75.619 -1.764 0.993 66.805 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 0.000381574 0.000219678 -0.000915675 2 6 0.001203734 -0.002817589 -0.006646686 3 16 -0.000018476 -0.000070465 -0.000033343 4 1 0.000008748 0.000069769 0.000066290 5 1 -0.000993827 0.003245744 0.001286937 6 1 -0.000212669 -0.000378765 0.005358277 7 8 -0.000018080 0.000031866 0.000044961 8 1 0.000005678 -0.000001456 -0.000008718 9 1 -0.000016105 -0.000008070 0.000709721 10 1 -0.000340576 -0.000290712 0.000138235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006646686 RMS 0.001802036 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 167.0596322571 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000049 0.000082 0.000245 Rot= 1.000000 -0.000094 0.000001 -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) = -553.314712879 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 0.28726039D+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=83404586. 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= 4.23D+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= 6.22D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.77D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 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 -- -88.85485 -19.13150 -10.22911 -10.21251 -7.94122 Alpha occ. eigenvalues -- -5.90496 -5.90156 -5.89523 -1.03394 -0.80444 Alpha occ. eigenvalues -- -0.71203 -0.61832 -0.52581 -0.47262 -0.46454 Alpha occ. eigenvalues -- -0.42453 -0.38990 -0.35997 -0.33218 -0.29409 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01123 0.00043 0.01817 0.02824 0.03422 Alpha virt. eigenvalues -- 0.04038 0.06379 0.06836 0.07141 0.08746 Alpha virt. eigenvalues -- 0.09993 0.10385 0.12709 0.13987 0.15816 Alpha virt. eigenvalues -- 0.16410 0.16844 0.18923 0.20704 0.22198 Alpha virt. eigenvalues -- 0.24066 0.24799 0.25884 0.27504 0.29655 Alpha virt. eigenvalues -- 0.31034 0.31933 0.33474 0.35826 0.37034 Alpha virt. eigenvalues -- 0.40822 0.42196 0.43534 0.45156 0.49262 Alpha virt. eigenvalues -- 0.50487 0.53448 0.55284 0.58152 0.60567 Alpha virt. eigenvalues -- 0.63201 0.64236 0.66637 0.69719 0.70305 Alpha virt. eigenvalues -- 0.76187 0.78386 0.81887 0.85753 0.89454 Alpha virt. eigenvalues -- 0.94341 0.97413 1.01813 1.05499 1.06151 Alpha virt. eigenvalues -- 1.10708 1.15937 1.22384 1.24528 1.30284 Alpha virt. eigenvalues -- 1.31108 1.37280 1.43795 1.47489 1.51671 Alpha virt. eigenvalues -- 1.52248 1.60409 1.66711 1.69696 1.73434 Alpha virt. eigenvalues -- 1.74496 1.78127 1.81021 1.86432 1.92441 Alpha virt. eigenvalues -- 1.98463 2.02531 2.06005 2.11359 2.13641 Alpha virt. eigenvalues -- 2.17124 2.19883 2.22823 2.24882 2.26252 Alpha virt. eigenvalues -- 2.30831 2.31947 2.33626 2.39406 2.42992 Alpha virt. eigenvalues -- 2.46261 2.53270 2.61187 2.70586 2.72333 Alpha virt. eigenvalues -- 2.75016 2.77422 2.79750 2.95641 3.13531 Alpha virt. eigenvalues -- 3.21386 3.24920 3.29855 3.34486 3.39020 Alpha virt. eigenvalues -- 3.41901 3.46722 3.50945 3.53863 3.54995 Alpha virt. eigenvalues -- 3.74912 3.90272 4.19254 4.21386 4.39682 Alpha virt. eigenvalues -- 5.04215 5.39114 5.74927 6.87496 6.97235 Alpha virt. eigenvalues -- 7.02088 7.14950 7.31273 7.90551 17.32894 Alpha virt. eigenvalues -- 17.37598 17.55475 23.84660 23.93207 49.93414 Alpha virt. eigenvalues -- 189.06448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960291 0.210015 -0.003978 -0.024326 -0.058517 -0.021844 2 C 0.210015 5.160131 0.077018 0.013122 0.419903 0.396663 3 S -0.003978 0.077018 15.908298 0.283630 -0.034571 -0.039774 4 H -0.024326 0.013122 0.283630 0.634418 0.004472 -0.010797 5 H -0.058517 0.419903 -0.034571 0.004472 0.558566 -0.027824 6 H -0.021844 0.396663 -0.039774 -0.010797 -0.027824 0.564394 7 O 0.188071 0.006800 -0.029958 0.001086 0.007112 -0.005680 8 H -0.010294 -0.028736 0.031446 -0.000195 0.000399 0.000130 9 H 0.407692 -0.022837 -0.013841 0.000039 -0.004258 0.006799 10 H 0.413192 -0.046228 0.015274 -0.000216 -0.000029 -0.006911 7 8 9 10 1 C 0.188071 -0.010294 0.407692 0.413192 2 C 0.006800 -0.028736 -0.022837 -0.046228 3 S -0.029958 0.031446 -0.013841 0.015274 4 H 0.001086 -0.000195 0.000039 -0.000216 5 H 0.007112 0.000399 -0.004258 -0.000029 6 H -0.005680 0.000130 0.006799 -0.006911 7 O 8.076730 0.274012 -0.042108 -0.053928 8 H 0.274012 0.471915 -0.010068 0.010680 9 H -0.042108 -0.010068 0.610692 -0.042561 10 H -0.053928 0.010680 -0.042561 0.598414 Mulliken charges: 1 1 C -0.060303 2 C -0.185851 3 S -0.193543 4 H 0.098768 5 H 0.134747 6 H 0.144846 7 O -0.422137 8 H 0.260711 9 H 0.110450 10 H 0.112311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162459 2 C 0.093742 3 S -0.094775 7 O -0.161426 APT charges: 1 1 C 0.438933 2 C 0.140409 3 S -0.146594 4 H 0.026207 5 H -0.014547 6 H -0.028484 7 O -0.598937 8 H 0.264924 9 H -0.050148 10 H -0.031763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357022 2 C 0.097378 3 S -0.120388 7 O -0.334013 Electronic spatial extent (au): = 444.5077 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2548 Y= 0.8391 Z= -0.0216 Tot= 0.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9822 YY= -29.6536 ZZ= -32.8781 XY= 3.2317 XZ= 1.9558 YZ= 0.4505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8109 YY= 4.5177 ZZ= 1.2932 XY= 3.2317 XZ= 1.9558 YZ= 0.4505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5283 YYY= -5.8389 ZZZ= -1.9331 XYY= 0.7242 XXY= 2.9563 XXZ= 1.6415 XZZ= 1.4757 YZZ= 0.0190 YYZ= -0.3759 XYZ= -3.6511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9314 YYYY= -123.4600 ZZZZ= -65.4314 XXXY= 19.2503 XXXZ= -1.0833 YYYX= -5.8357 YYYZ= 2.3494 ZZZX= 2.1109 ZZZY= 1.2155 XXYY= -86.7995 XXZZ= -78.9716 YYZZ= -33.8814 XXYZ= 0.6649 YYXZ= 1.9838 ZZXY= -0.3040 N-N= 1.670596322571D+02 E-N=-1.643998776288D+03 KE= 5.521116426284D+02 Exact polarizability: 58.090 3.439 50.996 0.426 -0.464 44.449 Approx polarizability: 76.373 5.960 75.784 -1.757 1.148 66.486 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 -0.000384046 -0.000220853 0.000910125 2 6 -0.001184329 0.002676541 0.006891861 3 16 0.000019986 0.000072803 0.000029530 4 1 -0.000007717 -0.000068467 -0.000069874 5 1 0.000961845 -0.003136006 -0.001248082 6 1 0.000226621 0.000408329 -0.005636333 7 8 0.000017697 -0.000031650 -0.000044534 8 1 -0.000006105 0.000001003 0.000007203 9 1 0.000013997 0.000006564 -0.000704193 10 1 0.000342051 0.000291735 -0.000135703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891861 RMS 0.001845073 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 166.9968996637 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= -0.000135 -0.000153 0.000079 Rot= 1.000000 0.000033 0.000015 0.000041 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) = -553.314684270 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 0.28262575D+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=83404586. 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= 4.25D+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= 6.28D+00 6.40D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-04 2.86D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.26 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 -- -88.85492 -19.13215 -10.22895 -10.21272 -7.94129 Alpha occ. eigenvalues -- -5.90503 -5.90163 -5.89530 -1.03199 -0.80418 Alpha occ. eigenvalues -- -0.71164 -0.61758 -0.52479 -0.47273 -0.46416 Alpha occ. eigenvalues -- -0.42384 -0.39016 -0.35963 -0.33190 -0.29374 Alpha occ. eigenvalues -- -0.25486 Alpha virt. eigenvalues -- -0.01144 0.00017 0.01819 0.02782 0.03412 Alpha virt. eigenvalues -- 0.04029 0.06382 0.06833 0.07138 0.08742 Alpha virt. eigenvalues -- 0.09980 0.10383 0.12720 0.13955 0.15792 Alpha virt. eigenvalues -- 0.16248 0.16844 0.18910 0.20703 0.22173 Alpha virt. eigenvalues -- 0.24057 0.24800 0.25879 0.27521 0.29662 Alpha virt. eigenvalues -- 0.31036 0.31941 0.33477 0.35840 0.37014 Alpha virt. eigenvalues -- 0.40749 0.42192 0.43516 0.45173 0.49238 Alpha virt. eigenvalues -- 0.50457 0.53371 0.55046 0.58107 0.60562 Alpha virt. eigenvalues -- 0.63126 0.64239 0.66648 0.69519 0.70318 Alpha virt. eigenvalues -- 0.76194 0.78383 0.81903 0.85695 0.89453 Alpha virt. eigenvalues -- 0.94331 0.97435 1.01866 1.05594 1.06137 Alpha virt. eigenvalues -- 1.10712 1.15990 1.22421 1.24537 1.30305 Alpha virt. eigenvalues -- 1.31044 1.37134 1.43784 1.47470 1.51688 Alpha virt. eigenvalues -- 1.52296 1.60403 1.66658 1.69722 1.73282 Alpha virt. eigenvalues -- 1.74365 1.78151 1.80897 1.86346 1.92268 Alpha virt. eigenvalues -- 1.98252 2.02423 2.05671 2.11271 2.13377 Alpha virt. eigenvalues -- 2.17092 2.19981 2.22758 2.24795 2.26327 Alpha virt. eigenvalues -- 2.30473 2.31802 2.33569 2.39372 2.42908 Alpha virt. eigenvalues -- 2.46372 2.53015 2.60962 2.70586 2.72334 Alpha virt. eigenvalues -- 2.74940 2.77425 2.79709 2.94280 3.13548 Alpha virt. eigenvalues -- 3.21331 3.24957 3.29754 3.34503 3.38927 Alpha virt. eigenvalues -- 3.41832 3.46764 3.50918 3.53804 3.54949 Alpha virt. eigenvalues -- 3.74894 3.90327 4.18933 4.21335 4.39569 Alpha virt. eigenvalues -- 5.04213 5.38587 5.72967 6.87518 6.97348 Alpha virt. eigenvalues -- 7.02126 7.14900 7.31598 7.90541 17.32889 Alpha virt. eigenvalues -- 17.37588 17.55464 23.84432 23.93220 49.92909 Alpha virt. eigenvalues -- 189.06435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959803 0.210157 -0.003710 -0.024287 -0.058224 -0.022381 2 C 0.210157 5.162447 0.076218 0.012859 0.419683 0.396888 3 S -0.003710 0.076218 15.908619 0.283811 -0.034322 -0.040233 4 H -0.024287 0.012859 0.283811 0.634243 0.004488 -0.010783 5 H -0.058224 0.419683 -0.034322 0.004488 0.558226 -0.027781 6 H -0.022381 0.396888 -0.040233 -0.010783 -0.027781 0.564690 7 O 0.188547 0.006155 -0.030482 0.001130 0.007113 -0.005707 8 H -0.010597 -0.028862 0.031996 -0.000229 0.000410 0.000134 9 H 0.407428 -0.022597 -0.013833 0.000041 -0.004244 0.006788 10 H 0.413367 -0.046391 0.015269 -0.000216 -0.000020 -0.006925 7 8 9 10 1 C 0.188547 -0.010597 0.407428 0.413367 2 C 0.006155 -0.028862 -0.022597 -0.046391 3 S -0.030482 0.031996 -0.013833 0.015269 4 H 0.001130 -0.000229 0.000041 -0.000216 5 H 0.007113 0.000410 -0.004244 -0.000020 6 H -0.005707 0.000134 0.006788 -0.006925 7 O 8.081093 0.271465 -0.042088 -0.053954 8 H 0.271465 0.473640 -0.010193 0.010710 9 H -0.042088 -0.010193 0.610934 -0.042617 10 H -0.053954 0.010710 -0.042617 0.598346 Mulliken charges: 1 1 C -0.060104 2 C -0.186555 3 S -0.193333 4 H 0.098943 5 H 0.134672 6 H 0.145311 7 O -0.423272 8 H 0.261527 9 H 0.110381 10 H 0.112431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162708 2 C 0.093428 3 S -0.094390 7 O -0.161745 APT charges: 1 1 C 0.436972 2 C 0.140972 3 S -0.147200 4 H 0.026471 5 H -0.013824 6 H -0.029529 7 O -0.595820 8 H 0.263941 9 H -0.050152 10 H -0.031833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354988 2 C 0.097620 3 S -0.120729 7 O -0.331879 Electronic spatial extent (au): = 444.5835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2612 Y= 0.8344 Z= -0.0157 Tot= 0.8745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9980 YY= -29.6425 ZZ= -32.8882 XY= 3.2370 XZ= 1.9591 YZ= 0.4490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8218 YY= 4.5337 ZZ= 1.2881 XY= 3.2370 XZ= 1.9591 YZ= 0.4490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4876 YYY= -5.8520 ZZZ= -1.9102 XYY= 0.7195 XXY= 2.9886 XXZ= 1.6394 XZZ= 1.4631 YZZ= 0.0306 YYZ= -0.3457 XYZ= -3.6537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9860 YYYY= -123.4067 ZZZZ= -65.5688 XXXY= 19.2795 XXXZ= -1.0855 YYYX= -5.8389 YYYZ= 2.3920 ZZZX= 2.1225 ZZZY= 1.2768 XXYY= -86.8426 XXZZ= -79.0153 YYZZ= -33.9184 XXYZ= 0.6993 YYXZ= 2.0006 ZZXY= -0.3042 N-N= 1.669968996637D+02 E-N=-1.643865591704D+03 KE= 5.520909713326D+02 Exact polarizability: 58.182 3.479 51.035 0.401 -0.548 44.569 Approx polarizability: 76.563 6.055 75.875 -1.802 1.027 66.686 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 -0.000227396 -0.000154130 0.000138986 2 6 0.000001144 0.000042921 0.000012257 3 16 0.000038675 -0.000019442 0.000002640 4 1 -0.000012071 0.000005466 -0.000007572 5 1 -0.000018197 0.000007417 0.000001859 6 1 -0.000002203 -0.000007860 -0.000002469 7 8 -0.005842701 -0.006730835 0.003368880 8 1 0.005982215 0.006736188 -0.003466564 9 1 -0.000005410 0.000037501 0.000011365 10 1 0.000085945 0.000082773 -0.000059382 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736188 RMS 0.002477159 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 167.0994965274 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= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44376/Gau-3023545.chk" B after Tr= 0.000135 0.000153 -0.000079 Rot= 1.000000 -0.000033 -0.000015 -0.000041 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) = -553.314679592 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 0.28535536D+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=83404586. 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= 4.22D+01 1.80D+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= 6.16D+00 6.26D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.76D-04 2.99D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 5.36D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.13 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 -- -88.85481 -19.13077 -10.22925 -10.21283 -7.94118 Alpha occ. eigenvalues -- -5.90493 -5.90153 -5.89519 -1.03588 -0.80457 Alpha occ. eigenvalues -- -0.71247 -0.61872 -0.52635 -0.47304 -0.46479 Alpha occ. eigenvalues -- -0.42408 -0.39033 -0.36030 -0.33207 -0.29447 Alpha occ. eigenvalues -- -0.25479 Alpha virt. eigenvalues -- -0.01120 0.00060 0.01817 0.02848 0.03435 Alpha virt. eigenvalues -- 0.04050 0.06386 0.06832 0.07142 0.08741 Alpha virt. eigenvalues -- 0.10004 0.10393 0.12722 0.14010 0.15797 Alpha virt. eigenvalues -- 0.16472 0.16920 0.18943 0.20683 0.22170 Alpha virt. eigenvalues -- 0.24046 0.24804 0.25877 0.27498 0.29666 Alpha virt. eigenvalues -- 0.31023 0.31949 0.33480 0.35846 0.37022 Alpha virt. eigenvalues -- 0.40879 0.42198 0.43527 0.45171 0.49285 Alpha virt. eigenvalues -- 0.50547 0.53416 0.55502 0.58290 0.60582 Alpha virt. eigenvalues -- 0.63224 0.64258 0.66642 0.69528 0.70337 Alpha virt. eigenvalues -- 0.76206 0.78394 0.81884 0.85766 0.89499 Alpha virt. eigenvalues -- 0.94303 0.97395 1.01782 1.05424 1.06148 Alpha virt. eigenvalues -- 1.10677 1.15972 1.22393 1.24530 1.30294 Alpha virt. eigenvalues -- 1.31101 1.37431 1.43829 1.47484 1.51536 Alpha virt. eigenvalues -- 1.52203 1.60400 1.66700 1.69710 1.73576 Alpha virt. eigenvalues -- 1.74485 1.78180 1.81022 1.86494 1.92552 Alpha virt. eigenvalues -- 1.98783 2.02505 2.06339 2.11599 2.13431 Alpha virt. eigenvalues -- 2.17034 2.19973 2.22918 2.24807 2.26409 Alpha virt. eigenvalues -- 2.30572 2.31883 2.33584 2.39387 2.43016 Alpha virt. eigenvalues -- 2.46321 2.53242 2.61461 2.70566 2.72328 Alpha virt. eigenvalues -- 2.75101 2.77465 2.79693 2.97204 3.13601 Alpha virt. eigenvalues -- 3.21397 3.24946 3.29829 3.34507 3.39040 Alpha virt. eigenvalues -- 3.41911 3.46812 3.51034 3.53822 3.55070 Alpha virt. eigenvalues -- 3.74898 3.90258 4.18925 4.21308 4.39564 Alpha virt. eigenvalues -- 5.04240 5.39623 5.76988 6.87462 6.97120 Alpha virt. eigenvalues -- 7.02077 7.14972 7.30947 7.90548 17.32894 Alpha virt. eigenvalues -- 17.37599 17.55476 23.84427 23.93158 49.93974 Alpha virt. eigenvalues -- 189.06444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960304 0.209402 -0.003051 -0.024214 -0.058053 -0.022264 2 C 0.209402 5.163591 0.075637 0.012830 0.419583 0.396557 3 S -0.003051 0.075637 15.908488 0.283845 -0.034417 -0.040165 4 H -0.024214 0.012830 0.283845 0.634236 0.004495 -0.010785 5 H -0.058053 0.419583 -0.034417 0.004495 0.558149 -0.027744 6 H -0.022264 0.396557 -0.040165 -0.010785 -0.027744 0.564721 7 O 0.187994 0.006678 -0.029488 0.001076 0.007140 -0.005705 8 H -0.009861 -0.028594 0.030833 -0.000165 0.000386 0.000154 9 H 0.407329 -0.022486 -0.013842 0.000036 -0.004264 0.006777 10 H 0.413403 -0.046438 0.015259 -0.000214 -0.000008 -0.006882 7 8 9 10 1 C 0.187994 -0.009861 0.407329 0.413403 2 C 0.006678 -0.028594 -0.022486 -0.046438 3 S -0.029488 0.030833 -0.013842 0.015259 4 H 0.001076 -0.000165 0.000036 -0.000214 5 H 0.007140 0.000386 -0.004264 -0.000008 6 H -0.005705 0.000154 0.006777 -0.006882 7 O 8.072449 0.276497 -0.042049 -0.053913 8 H 0.276497 0.470274 -0.009919 0.010630 9 H -0.042049 -0.009919 0.610415 -0.042527 10 H -0.053913 0.010630 -0.042527 0.598390 Mulliken charges: 1 1 C -0.060988 2 C -0.186760 3 S -0.193099 4 H 0.098860 5 H 0.134734 6 H 0.145335 7 O -0.420679 8 H 0.259766 9 H 0.110530 10 H 0.112301 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161843 2 C 0.093309 3 S -0.094239 7 O -0.160913 APT charges: 1 1 C 0.439226 2 C 0.140918 3 S -0.146807 4 H 0.026471 5 H -0.013731 6 H -0.029500 7 O -0.600621 8 H 0.265682 9 H -0.049962 10 H -0.031675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357589 2 C 0.097686 3 S -0.120336 7 O -0.334940 Electronic spatial extent (au): = 444.4750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2507 Y= 0.8463 Z= -0.0188 Tot= 0.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9712 YY= -29.6646 ZZ= -32.8701 XY= 3.2296 XZ= 1.9612 YZ= 0.4652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8026 YY= 4.5040 ZZ= 1.2986 XY= 3.2296 XZ= 1.9612 YZ= 0.4652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5530 YYY= -5.8134 ZZZ= -1.8927 XYY= 0.7267 XXY= 2.9277 XXZ= 1.6658 XZZ= 1.4827 YZZ= 0.0130 YYZ= -0.3708 XYZ= -3.6463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8884 YYYY= -123.3417 ZZZZ= -65.5081 XXXY= 19.1887 XXXZ= -1.0494 YYYX= -5.8453 YYYZ= 2.4275 ZZZX= 2.1272 ZZZY= 1.2552 XXYY= -86.7269 XXZZ= -78.9832 YYZZ= -33.8659 XXYZ= 0.6786 YYXZ= 1.9827 ZZXY= -0.3151 N-N= 1.670994965274D+02 E-N=-1.644081646254D+03 KE= 5.521253402369D+02 Exact polarizability: 58.034 3.461 50.834 0.422 -0.506 44.528 Approx polarizability: 76.230 5.971 75.531 -1.720 1.113 66.600 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 0.000227065 0.000148239 -0.000138613 2 6 -0.000001246 -0.000042816 -0.000012360 3 16 -0.000037929 0.000018875 -0.000005163 4 1 0.000012847 -0.000004172 0.000004210 5 1 0.000018326 -0.000007651 -0.000000525 6 1 0.000003665 0.000009509 0.000003013 7 8 0.006302399 0.007228544 -0.003630423 8 1 -0.006444379 -0.007227131 0.003728600 9 1 0.000004432 -0.000040053 -0.000010437 10 1 -0.000085179 -0.000083343 0.000061699 ------------------------------------------------------------------- Cartesian Forces: Max 0.007228544 RMS 0.002664163 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= 2 ID= 20 Difference= 5.4632893994D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 17 Difference= 5.2010102020D-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 -- 128.4138 165.1215 271.0564 Red. masses -- 2.6403 1.2209 2.2238 Frc consts -- 0.0257 0.0196 0.0963 IR Inten -- 25.1725 46.2845 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.07 0.02 0.01 -0.03 -0.12 -0.03 0.12 2 6 0.01 -0.11 -0.03 -0.02 0.04 0.06 0.03 0.01 -0.12 3 16 -0.12 0.07 0.01 0.01 0.00 -0.03 0.11 0.00 0.03 4 1 0.24 -0.39 0.47 0.64 -0.42 0.44 0.22 -0.20 0.23 5 1 0.04 -0.06 -0.13 -0.04 -0.01 0.19 -0.03 0.08 -0.34 6 1 0.08 -0.20 -0.04 -0.05 0.18 0.06 0.17 -0.22 -0.13 7 8 0.20 0.05 -0.08 -0.08 -0.03 -0.01 -0.12 0.04 -0.07 8 1 0.48 -0.14 0.01 0.10 -0.02 0.30 -0.21 0.01 -0.27 9 1 -0.15 -0.24 0.06 0.11 0.06 -0.03 -0.40 -0.25 0.11 10 1 -0.07 0.07 0.26 0.02 -0.03 -0.13 -0.00 -0.01 0.45 4 5 6 A A A Frequencies -- 390.3765 468.2905 648.4625 Red. masses -- 1.1116 2.6468 4.4825 Frc consts -- 0.0998 0.3420 1.1106 IR Inten -- 93.7017 10.6650 7.0232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.17 0.10 0.10 0.11 0.01 -0.01 2 6 -0.01 0.01 -0.01 0.14 -0.11 0.06 0.19 0.36 -0.17 3 16 0.03 0.00 0.00 -0.07 -0.03 -0.02 -0.14 -0.13 0.05 4 1 -0.17 0.20 -0.20 -0.07 -0.04 -0.01 0.11 -0.02 0.01 5 1 0.01 0.04 -0.05 0.01 0.04 -0.39 0.18 0.30 -0.04 6 1 0.02 -0.03 -0.01 0.35 -0.54 0.04 0.06 0.33 -0.17 7 8 -0.04 0.00 -0.04 -0.14 0.08 -0.08 0.03 -0.05 0.00 8 1 0.56 -0.14 0.73 -0.08 0.16 0.17 0.03 0.02 0.13 9 1 -0.07 -0.07 0.01 0.42 0.14 0.11 -0.29 -0.18 -0.03 10 1 -0.03 0.00 0.09 0.12 0.06 -0.11 0.40 -0.11 0.42 7 8 9 A A A Frequencies -- 758.5354 902.3548 945.7970 Red. masses -- 1.2454 2.0161 1.4165 Frc consts -- 0.4222 0.9672 0.7465 IR Inten -- 1.8848 4.3930 20.0699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.10 -0.07 -0.11 0.13 0.06 -0.04 2 6 -0.07 0.08 0.06 0.17 -0.10 0.01 -0.08 -0.09 -0.00 3 16 -0.00 -0.01 0.00 -0.03 -0.01 0.02 -0.00 0.02 0.00 4 1 0.53 0.34 -0.19 0.49 0.35 -0.20 0.32 0.26 -0.14 5 1 0.08 0.31 -0.42 0.59 -0.08 0.25 -0.08 -0.10 0.02 6 1 0.00 -0.44 0.02 -0.02 0.06 0.01 -0.39 -0.07 -0.02 7 8 0.04 -0.05 -0.00 -0.05 0.11 0.04 -0.00 -0.03 -0.00 8 1 0.03 -0.10 -0.11 0.02 0.04 -0.01 -0.19 0.24 0.18 9 1 0.14 0.02 0.01 -0.22 0.05 -0.10 -0.32 -0.25 -0.05 10 1 -0.07 -0.05 -0.15 -0.16 0.04 -0.05 0.26 0.13 0.47 10 11 12 A A A Frequencies -- 1065.3583 1074.9636 1183.5181 Red. masses -- 1.9227 3.0752 1.1366 Frc consts -- 1.2858 2.0937 0.9380 IR Inten -- 21.5990 85.3840 12.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.14 -0.13 0.26 0.11 0.02 -0.07 -0.02 2 6 0.09 0.04 0.17 0.08 -0.08 -0.06 -0.06 0.01 -0.04 3 16 0.01 -0.01 -0.02 -0.02 0.00 0.02 -0.00 -0.00 0.01 4 1 -0.38 -0.32 0.17 0.29 0.27 -0.15 0.07 0.04 -0.02 5 1 0.18 0.19 -0.15 -0.09 -0.23 0.21 0.03 0.03 -0.02 6 1 0.04 -0.36 0.14 0.39 0.35 -0.01 0.47 0.17 -0.01 7 8 0.03 -0.06 0.00 0.06 -0.20 -0.09 0.02 0.01 0.01 8 1 -0.17 0.20 0.16 -0.11 0.01 0.05 -0.26 0.39 0.25 9 1 -0.31 -0.23 -0.15 -0.04 0.29 0.09 0.28 -0.41 -0.00 10 1 -0.12 0.27 0.22 -0.26 0.31 -0.07 -0.32 0.31 -0.02 13 14 15 A A A Frequencies -- 1235.6433 1310.8284 1386.3130 Red. masses -- 1.1942 1.2918 1.1793 Frc consts -- 1.0743 1.3078 1.3353 IR Inten -- 4.6695 22.4267 7.4808 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.10 0.03 0.06 -0.04 0.01 -0.09 0.03 2 6 -0.05 0.00 -0.04 -0.13 -0.05 0.02 -0.02 0.02 0.02 3 16 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.13 -0.13 0.07 -0.04 -0.04 0.02 0.01 0.00 -0.00 5 1 0.74 0.21 0.06 0.51 0.17 -0.03 -0.09 -0.02 0.05 6 1 -0.45 -0.01 -0.06 0.62 0.19 0.07 0.20 -0.10 0.03 7 8 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.04 0.01 -0.05 8 1 -0.10 0.13 0.08 0.13 -0.20 -0.13 -0.25 0.42 0.26 9 1 0.08 0.15 0.10 -0.18 0.05 -0.04 -0.48 0.55 0.01 10 1 -0.20 0.18 -0.06 0.32 -0.18 0.12 0.06 -0.24 -0.15 16 17 18 A A A Frequencies -- 1412.0821 1455.1346 1496.6034 Red. masses -- 1.2402 1.0946 1.0861 Frc consts -- 1.4570 1.3656 1.4333 IR Inten -- 36.8847 9.4525 2.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 -0.01 0.01 0.01 -0.01 -0.04 -0.06 -0.05 2 6 -0.01 0.02 0.01 -0.04 0.06 -0.05 -0.01 -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 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 5 1 -0.12 0.03 -0.08 0.06 -0.22 0.67 -0.03 0.00 -0.04 6 1 0.10 0.04 0.02 0.19 -0.66 -0.07 0.03 0.03 0.01 7 8 -0.04 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 8 1 0.18 -0.31 -0.19 0.04 -0.07 -0.04 -0.01 0.00 -0.00 9 1 -0.43 0.25 -0.04 0.05 -0.03 -0.00 0.45 0.54 -0.02 10 1 -0.45 0.58 -0.02 -0.00 0.07 0.05 0.06 0.18 0.68 19 20 21 A A A Frequencies -- 2672.8880 3001.8449 3055.9731 Red. masses -- 1.0387 1.0661 1.0696 Frc consts -- 4.3722 5.6602 5.8852 IR Inten -- 0.7861 44.9382 4.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.02 -0.07 0.03 0.03 -0.03 2 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.05 0.02 3 16 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.14 0.64 0.76 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.18 0.59 0.26 6 1 -0.00 0.00 -0.01 0.00 0.01 -0.05 0.03 0.02 -0.51 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 -0.01 0.00 0.01 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.05 -0.00 0.94 -0.00 0.00 0.18 10 1 -0.00 -0.00 0.00 0.23 0.21 -0.11 -0.35 -0.32 0.15 22 23 24 A A A Frequencies -- 3067.8431 3115.4331 3789.7433 Red. masses -- 1.0876 1.1056 1.0657 Frc consts -- 6.0312 6.3222 9.0180 IR Inten -- 33.5637 9.4944 27.6207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 0.01 -0.04 0.00 0.02 -0.03 -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 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 5 1 -0.14 0.44 0.19 -0.15 0.48 0.19 -0.00 0.00 0.00 6 1 0.01 0.01 -0.23 -0.03 -0.06 0.83 -0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 0.02 8 1 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.62 0.70 -0.36 9 1 0.00 -0.00 -0.24 -0.00 -0.00 0.11 -0.00 0.00 0.00 10 1 0.57 0.51 -0.23 -0.05 -0.04 0.02 0.01 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 -- 148.651960 534.215277 628.065905 X 0.999563 0.020081 0.021710 Y -0.020267 0.999760 0.008371 Z -0.021537 -0.008807 0.999729 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58266 0.16213 0.13791 Rotational constants (GHZ): 12.14072 3.37830 2.87349 Zero-point vibrational energy 209361.9 (Joules/Mol) 50.03870 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.76 237.57 389.99 561.66 673.77 (Kelvin) 932.99 1091.36 1298.29 1360.79 1532.81 1546.63 1702.82 1777.82 1885.99 1994.60 2031.67 2093.61 2153.28 3845.69 4318.99 4396.86 4413.94 4482.41 5452.60 Zero-point correction= 0.079742 (Hartree/Particle) Thermal correction to Energy= 0.085349 Thermal correction to Enthalpy= 0.086293 Thermal correction to Gibbs Free Energy= 0.050960 Sum of electronic and zero-point Energies= -553.235037 Sum of electronic and thermal Energies= -553.229430 Sum of electronic and thermal Enthalpies= -553.228486 Sum of electronic and thermal Free Energies= -553.263819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.557 18.431 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.415 Vibrational 51.780 12.469 9.972 Vibration 1 0.611 1.925 2.970 Vibration 2 0.624 1.885 2.490 Vibration 3 0.675 1.727 1.589 Vibration 4 0.758 1.491 0.999 Vibration 5 0.825 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.362994D-23 -23.440100 -53.972825 Total V=0 0.173190D+14 13.238522 30.482824 Vib (Bot) 0.167647D-35 -35.775604 -82.376372 Vib (Bot) 1 0.158819D+01 0.200903 0.462596 Vib (Bot) 2 0.122239D+01 0.087208 0.200805 Vib (Bot) 3 0.712608D+00 -0.147149 -0.338823 Vib (Bot) 4 0.459768D+00 -0.337462 -0.777034 Vib (Bot) 5 0.360709D+00 -0.442843 -1.019683 Vib (V=0) 0.799869D+01 0.903019 2.079277 Vib (V=0) 1 0.216504D+01 0.335466 0.772438 Vib (V=0) 2 0.182069D+01 0.260236 0.599217 Vib (V=0) 3 0.137052D+01 0.136886 0.315193 Vib (V=0) 4 0.117925D+01 0.071607 0.164882 Vib (V=0) 5 0.111653D+01 0.047871 0.110227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.799451D+05 4.902792 11.289095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000201 -0.000000322 -0.000000629 2 6 -0.000000301 0.000000173 -0.000000141 3 16 0.000000284 0.000000049 0.000001257 4 1 -0.000000312 0.000000628 0.000001747 5 1 -0.000000068 -0.000000108 -0.000000616 6 1 -0.000000893 0.000000683 -0.000000235 7 8 0.000000069 -0.000000003 -0.000000081 8 1 0.000000276 -0.000000068 0.000000723 9 1 0.000000858 -0.000000839 -0.000000581 10 1 -0.000000114 -0.000000194 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001747 RMS 0.000000636 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -1.2824046363071 0.5193855535725 -0.3136216176765 C 0.0507304020237 0.9284631314322 0.2991923167436 S 1.4246070811957 -0.2415189420862 -0.0865687948518 H 1.2057029736749 -1.0937064767303 0.9281774168673 H 0.3675741494342 1.8921933556937 -0.1040171976244 H -0.0248730842613 1.0228072671188 1.3816934741557 O -1.7443684733167 -0.7409862748425 0.1465720045939 H -1.1370732224724 -1.4136102572584 -0.1866794868400 H -1.2087837950380 0.5315855530439 -1.4074988184959 H -2.0468147649736 1.2433405074228 -0.0197783703832 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.891054 Inertia moments : X= 148.65196 , Y= 534.21528 , Z= 628.06590 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= 13,j= 23,k= 23 - Fjik is NULL while Fijk = -1.90703811 cm^-1 WARNING: Unreliable QUARTIC force constant i= 5,j= 5,k= 6,l= 6 - Fjjii is NULL while Fiijj = 0.05133886 cm^-1 Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 12,j= 17 - Pji(Z) is NULL while Pij(Z) = 0.00371197 ================================================== 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 0.165855D-02 0.000000D+00 3 -0.399389D-02 0.293686D-01 0.000000D+00 4 -0.132613D-02 -0.324851D-01 -0.119631D-02 0.000000D+00 5 -0.614528D-02 0.509138D-02 -0.263435D-01 -0.213784D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.266330D-02 0.389811D-02 0.000000D+00 7 -0.136786D-01 0.137356D+00 -0.522673D+00 -0.363949D+00 0.360028D+00 8 0.521845D-01 -0.902365D+00 -0.216807D+00 0.104436D+00 0.229052D-01 9 -0.207306D+00 -0.906292D-01 0.137597D+00 0.155543D+00 -0.170939D+00 10 0.317454D+00 0.474394D-01 0.167244D-01 0.566978D-01 -0.583092D+00 11 0.143097D+00 0.229371D+00 -0.263363D-01 0.311028D-01 -0.401976D-01 12 -0.114184D+00 -0.217914D-01 -0.115044D-02 0.656382D-02 0.141902D+00 13 -0.269307D+00 0.101541D+00 -0.356457D-01 0.955039D-01 -0.325865D+00 14 -0.912861D-01 0.108600D+00 -0.922543D-01 0.260629D+00 0.311631D-01 15 0.140371D+00 0.120895D+00 -0.776554D-01 0.362045D+00 0.274415D+00 16 -0.183186D+00 -0.131011D-01 -0.172077D+00 -0.783770D-01 -0.340377D+00 17 0.364288D-01 0.233591D-01 -0.151772D+00 0.114765D+00 0.641561D-01 18 0.838770D-01 -0.136676D+00 0.390741D+00 -0.489304D+00 0.588792D-01 19 -0.516548D-01 -0.456775D-01 -0.947682D-01 -0.729008D-02 -0.116910D+00 20 -0.124657D+00 -0.714944D-01 0.258145D+00 -0.273558D+00 0.461003D-01 21 -0.473777D+00 -0.626047D-02 0.798252D-02 -0.617104D-01 -0.627177D-01 22 0.102782D+00 -0.534637D-01 0.246605D-01 -0.216178D+00 -0.196491D+00 23 -0.197067D+00 0.273128D-01 -0.435628D-01 0.171570D+00 0.634792D-01 24 -0.674820D-02 -0.156152D-01 -0.106602D-01 -0.983522D-01 -0.135043D+00 6 7 8 9 10 6 0.000000D+00 7 -0.338286D-02 0.000000D+00 8 0.160070D-01 0.267808D-01 0.000000D+00 9 -0.481561D-02 -0.384579D+00 -0.170471D-01 0.000000D+00 10 -0.221089D-02 0.639572D-01 0.567667D-02 0.609003D-01 0.000000D+00 11 -0.325384D-01 -0.158755D+00 0.131094D+00 0.892167D-01 -0.585038D-01 12 -0.130184D+00 0.110591D+00 0.129358D+00 -0.250950D-01 -0.349066D-01 13 0.460423D-01 0.215291D+00 0.513298D-01 -0.375947D-01 0.783756D-01 14 0.177113D+00 0.545107D-01 -0.495545D-01 0.000000D+00 -0.120961D+00 15 0.262119D+00 -0.533593D-01 -0.588332D-01 -0.145970D+00 -0.291106D-02 16 0.229374D+00 -0.189984D-01 -0.332644D-01 0.207315D+00 -0.647649D-01 17 0.288577D+00 0.385289D-01 0.684923D-01 -0.316154D-02 0.127713D+00 18 0.341303D+00 -0.442326D-02 0.653083D-01 -0.298099D-01 -0.216160D-01 19 0.529951D-01 -0.621920D-01 -0.297665D-01 0.505279D-01 -0.109763D+00 20 -0.996792D-02 -0.116757D-01 0.107212D-01 -0.266063D-01 0.538780D-01 21 0.260465D+00 -0.830611D-02 0.519079D-01 -0.177867D+00 0.267948D+00 22 -0.187506D+00 -0.395446D-01 -0.530168D-01 0.162410D+00 -0.168429D+00 23 -0.549787D+00 -0.113531D-01 0.190576D-01 -0.111013D+00 0.106722D+00 24 -0.388369D+00 0.226253D-01 -0.373554D-02 0.500704D-01 0.280408D-01 11 12 13 14 15 11 0.000000D+00 12 -0.912284D-01 0.000000D+00 13 0.786551D-01 -0.126834D+00 0.000000D+00 14 -0.132024D+00 0.168436D+00 0.560471D-01 0.000000D+00 15 -0.142676D+00 -0.851265D-01 0.249479D+00 -0.276237D+00 0.000000D+00 16 0.644377D-01 0.809658D-02 -0.135173D+00 0.615864D-01 0.214185D+00 17 0.402660D-01 -0.608235D-01 -0.337958D-01 0.150290D+00 -0.174212D-01 18 0.293400D-01 0.123140D+00 0.252739D-01 0.122359D-01 -0.110559D+00 19 0.555422D-01 -0.756092D-01 -0.158126D+00 -0.107773D+00 -0.246597D+00 20 -0.527998D-01 0.132166D+00 0.108299D+00 -0.198041D+00 0.243782D+00 21 0.147584D+00 -0.144280D+00 -0.271943D+00 -0.133586D+00 0.143349D+00 22 -0.161309D-01 -0.344999D-01 0.116504D+00 -0.398461D+00 0.168259D-01 23 0.446914D-01 -0.215799D-01 -0.152875D+00 0.659064D-01 -0.589599D-01 24 0.348366D-01 -0.727199D-01 0.437231D-01 -0.267250D+00 0.105631D+00 16 17 18 19 20 16 0.000000D+00 17 0.925798D-01 0.000000D+00 18 0.338160D-01 0.848231D-01 0.000000D+00 19 -0.152129D+00 -0.546896D-01 0.111137D+00 0.000000D+00 20 -0.233714D-01 0.598850D-01 -0.397393D-01 -0.144038D-01 0.000000D+00 21 -0.175767D+00 0.819333D-01 0.948030D-01 0.507973D-02 -0.101795D+00 22 -0.165888D+00 0.588702D-01 0.312945D-01 0.269237D+00 -0.156727D+00 23 -0.319695D-01 -0.406060D-01 -0.940161D-01 -0.260110D+00 0.121845D+00 24 -0.885795D-01 0.865035D-01 -0.701019D-01 0.167064D+00 -0.141782D+00 21 22 23 24 21 0.000000D+00 22 -0.109897D-01 0.000000D+00 23 0.869942D-02 -0.305828D-01 0.000000D+00 24 -0.622448D-01 0.111025D+00 -0.115249D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.112370D-02 0.000000D+00 3 0.000000D+00 -0.538526D-02 0.000000D+00 4 -0.100744D-02 0.129455D-01 0.460002D-02 0.000000D+00 5 -0.335765D-02 0.191521D-02 -0.280226D-01 -0.106868D-01 0.000000D+00 6 0.223659D-02 -0.330420D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 -0.574001D-02 0.992256D-01 -0.517465D+00 -0.296756D+00 0.252733D+00 8 0.119588D-01 0.311026D+00 0.258674D-01 -0.642100D-01 0.487328D-02 9 -0.407676D-01 0.146146D-01 -0.178299D+00 -0.252579D+00 0.400507D+00 10 0.720982D-01 -0.104830D+00 -0.129233D+00 -0.243141D+00 0.398742D+00 11 0.277858D-01 0.606672D+00 -0.136048D+00 0.140459D+00 -0.270901D+00 12 -0.233766D-01 -0.151455D+00 0.338391D+00 -0.320185D+00 0.933786D-01 13 -0.391028D-01 0.426803D+00 -0.788119D-01 0.218710D+00 0.240595D+00 14 -0.124754D-01 0.140571D+00 0.261664D-01 0.113855D+00 0.698786D-01 15 0.192086D-01 0.524054D-01 0.114340D+00 0.442452D-01 0.193479D+00 16 -0.416763D-01 -0.220454D+00 -0.105484D+00 -0.225978D+00 -0.429841D+00 17 0.105713D-02 -0.317248D-01 0.118956D+00 -0.168040D+00 -0.887303D-01 18 0.594869D-01 0.288258D-01 -0.911276D-02 0.104966D+00 0.174018D+00 19 -0.375483D-01 -0.455265D-01 -0.732979D-01 -0.968092D-01 -0.224494D+00 20 -0.101822D+00 0.514908D-01 -0.377481D-01 0.161582D+00 0.170551D+00 21 -0.626191D+00 0.181465D-01 -0.279304D-01 0.498837D-02 -0.429002D-01 22 0.100655D+00 0.432540D-01 -0.144261D+00 0.309272D-01 -0.225093D+00 23 -0.216534D+00 -0.319263D-02 0.540154D-01 -0.154625D-01 0.947704D-01 24 -0.948971D-01 0.289254D-01 -0.522091D-01 0.828664D-02 -0.920101D-01 6 7 8 9 10 6 0.000000D+00 7 0.671193D-02 0.000000D+00 8 -0.430923D-02 0.107710D-02 0.000000D+00 9 -0.494348D-02 0.315131D+00 0.913727D-01 0.000000D+00 10 -0.443295D-02 -0.574580D-01 0.568393D-01 -0.807612D-01 0.000000D+00 11 -0.311832D-01 0.149178D+00 0.321221D+00 -0.266389D-01 0.495926D-01 12 -0.831094D-01 -0.159062D+00 0.449228D+00 0.169862D+00 -0.954144D-01 13 0.396293D-01 -0.222214D+00 -0.823845D-02 -0.106289D-01 -0.192652D-01 14 0.114325D+00 -0.426906D-01 -0.110157D+00 0.615560D-01 -0.333319D-01 15 0.186590D+00 0.265887D-01 -0.105530D+00 0.174616D+00 -0.560603D-01 16 0.188341D+00 0.688205D-01 0.287924D-01 -0.176082D+00 0.618902D-01 17 0.246755D+00 -0.351967D-01 0.197041D+00 -0.912980D-01 -0.465504D-01 18 0.330492D+00 -0.300965D-01 0.120285D+00 0.912918D-01 0.638959D-01 19 0.868797D-01 0.837033D-01 -0.272335D-02 -0.742620D-01 0.277902D-02 20 0.192224D-02 -0.377087D-02 -0.632871D-01 0.173134D+00 -0.172987D+00 21 -0.172942D+00 0.138369D-01 -0.490226D-01 0.217194D+00 -0.333652D+00 22 0.770742D-01 0.332537D-01 -0.450800D-01 -0.616524D-01 0.238665D-01 23 0.495084D+00 0.234726D-01 -0.292836D-01 0.941941D-01 -0.151463D+00 24 0.211123D+00 -0.446249D-01 -0.231248D-02 0.423106D-01 -0.124899D-01 11 12 13 14 15 11 0.000000D+00 12 -0.132638D+00 0.000000D+00 13 -0.537515D-01 0.552209D-01 0.000000D+00 14 -0.616821D-01 -0.255907D+00 -0.569939D-01 0.000000D+00 15 -0.174181D+00 -0.121385D+00 -0.133478D+00 0.256688D+00 0.000000D+00 16 -0.153304D+00 0.191439D+00 0.155266D+00 0.116403D+00 0.178309D+00 17 -0.156799D-01 -0.185694D+00 -0.354663D-01 -0.123805D+00 -0.112558D+00 18 0.271025D+00 0.258105D+00 0.182892D-01 -0.101406D+00 0.739969D-01 19 -0.952859D-01 -0.877464D-02 0.363050D-02 0.498698D-01 -0.225141D+00 20 0.110087D+00 0.298084D+00 -0.931286D-01 0.153798D+00 -0.126287D+00 21 -0.164420D+00 0.744081D-01 0.361309D+00 0.176143D+00 -0.146604D+00 22 0.202174D-01 -0.165482D-01 -0.162075D-01 0.175511D+00 -0.365560D+00 23 -0.418027D-01 0.106158D+00 0.328093D-01 -0.908708D-01 -0.822081D-01 24 -0.428749D-01 0.640547D-01 0.931844D-01 -0.987236D-01 -0.306945D+00 16 17 18 19 20 16 0.000000D+00 17 0.927775D-01 0.000000D+00 18 0.832593D-02 0.103995D+00 0.000000D+00 19 -0.673777D-01 0.997507D-01 -0.617632D-01 0.000000D+00 20 -0.437374D-01 -0.912074D-01 0.153462D+00 -0.182880D+00 0.000000D+00 21 0.226659D+00 0.154156D+00 0.671649D-01 0.673802D-01 0.000000D+00 22 -0.322205D+00 0.333581D+00 -0.198064D-01 0.873637D-01 -0.103662D+00 23 0.397872D-02 -0.477145D+00 -0.280211D+00 -0.784442D-01 0.266319D-01 24 -0.174714D+00 0.208142D-01 -0.159063D+00 -0.740839D-01 -0.155668D+00 21 22 23 24 21 0.000000D+00 22 0.336088D-01 0.000000D+00 23 -0.659849D-01 0.167456D+00 0.000000D+00 24 0.113029D+00 -0.291649D+00 -0.417113D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.171448D-02 0.000000D+00 3 -0.676892D-02 0.374496D-02 0.000000D+00 4 -0.457965D-02 -0.131163D-02 -0.398001D-02 0.000000D+00 5 0.112747D-02 -0.193705D-02 -0.730857D-02 0.211391D-02 0.000000D+00 6 -0.109973D-02 -0.237234D-02 -0.109402D-02 0.183870D-02 0.000000D+00 7 -0.136511D-01 0.000000D+00 -0.947999D-01 -0.428037D-01 0.000000D+00 8 0.709550D-01 -0.488260D-01 -0.260681D-01 -0.452996D-01 -0.134743D-01 9 -0.289493D+00 -0.133116D-02 0.608256D+00 0.302521D+00 0.201546D+00 10 0.424914D+00 0.575738D-01 -0.747158D-01 -0.988501D-01 -0.893570D-01 11 0.196367D+00 0.231444D+00 0.509377D+00 -0.217038D+00 0.709864D-01 12 -0.151154D+00 0.393606D+00 0.140841D+00 -0.556478D+00 -0.111448D+00 13 -0.402307D+00 0.482882D-01 -0.304966D+00 -0.279461D+00 -0.172291D+00 14 -0.137062D+00 -0.531360D-01 -0.105157D+00 0.468289D-01 -0.125214D-01 15 0.217295D+00 -0.422916D-01 0.278526D-01 0.118799D+00 0.505711D-01 16 -0.246000D+00 0.112473D-01 0.222113D-01 0.280948D-01 0.000000D+00 17 0.625944D-01 0.158061D+00 0.560472D-01 -0.203558D+00 -0.385770D-01 18 0.248408D-01 0.714594D-01 0.100235D+00 -0.136505D+00 -0.856125D-02 19 -0.163310D-01 -0.103146D-01 0.947892D-01 0.742022D-01 0.381960D-01 20 -0.452934D-02 -0.435037D-01 -0.169537D-01 0.111925D-01 0.114616D-01 21 0.458218D+00 0.694586D-02 0.755761D-02 -0.187573D-01 -0.832382D-02 22 -0.255003D-01 -0.248473D-01 0.273429D-01 0.257224D-01 0.816404D-02 23 0.101321D+00 -0.682321D-02 0.108473D-01 0.421069D-01 0.161916D-01 24 0.185971D+00 0.164072D-01 -0.489194D-01 -0.616256D-01 -0.389103D-01 6 7 8 9 10 6 0.000000D+00 7 0.567985D-02 0.000000D+00 8 0.000000D+00 0.574774D-01 0.000000D+00 9 -0.729193D-02 0.473857D+00 0.390045D-01 0.000000D+00 10 -0.614007D-02 0.461009D+00 0.905132D-01 0.150001D+00 0.000000D+00 11 -0.317710D-01 -0.217235D-01 -0.558221D+00 0.213189D-01 0.251358D+00 12 -0.106643D+00 -0.765784D-01 0.588145D-01 -0.357904D-01 -0.147293D+00 13 0.481224D-01 0.211289D+00 -0.341098D+00 0.409834D-01 0.902868D-01 14 0.136909D+00 -0.158659D-01 -0.199572D+00 0.189613D+00 -0.128991D+00 15 0.213879D+00 -0.127863D-01 -0.392195D-01 -0.948706D-01 -0.254665D-01 16 0.202518D+00 -0.771400D-01 0.208662D+00 0.147262D+00 0.389058D+00 17 0.264247D+00 -0.101588D+00 -0.291501D-01 -0.938685D-01 0.290665D-01 18 0.346862D+00 0.796419D-01 0.117913D-01 -0.547859D-01 -0.246563D+00 19 0.818346D-01 -0.222220D-01 0.779746D-01 0.662892D-02 0.133994D+00 20 0.000000D+00 0.910698D-01 -0.281781D-01 -0.111852D+00 -0.495494D-01 21 -0.872620D-01 0.118952D-01 -0.397804D-01 0.128309D+00 -0.149529D+00 22 0.230742D-01 -0.571581D-02 0.172287D-02 -0.316461D-01 0.177180D+00 23 0.291650D+00 0.363670D-01 0.101029D-01 0.179602D-01 -0.730774D-01 24 0.916339D-01 -0.169223D-01 -0.552853D-01 0.867582D-01 -0.165147D-02 11 12 13 14 15 11 0.000000D+00 12 -0.572624D-02 0.000000D+00 13 -0.199957D-01 0.132377D+00 0.000000D+00 14 -0.219515D+00 0.876484D-01 -0.541498D-01 0.000000D+00 15 0.382634D-01 0.183540D+00 -0.354037D+00 0.965568D-01 0.000000D+00 16 -0.119127D+00 -0.665212D-02 0.693954D-01 0.314169D+00 -0.298908D+00 17 -0.970651D-01 0.736444D-01 0.386652D-01 -0.264635D+00 -0.767461D-01 18 0.230053D+00 -0.337892D+00 0.160180D+00 -0.155648D-01 0.196884D+00 19 0.510444D-01 0.104193D+00 0.143484D+00 -0.957738D-01 0.219613D-01 20 0.139496D+00 -0.108162D+00 -0.542568D-01 0.541031D+00 -0.209833D+00 21 -0.707096D-01 0.614854D-01 0.218834D+00 -0.900846D-01 -0.994508D-01 22 -0.378604D-02 -0.163483D+00 0.243306D+00 0.117209D-01 0.160551D+00 23 -0.673121D-01 0.115246D-01 -0.652880D-01 0.296111D+00 0.182676D+00 24 -0.574905D-01 -0.113516D+00 0.249946D+00 -0.198430D+00 0.196725D+00 16 17 18 19 20 16 0.000000D+00 17 -0.125672D+00 0.000000D+00 18 -0.381091D-01 -0.127537D+00 0.000000D+00 19 0.141587D+00 -0.428162D+00 0.223661D+00 0.000000D+00 20 -0.282000D+00 -0.506761D-01 -0.222603D-01 0.305784D+00 0.000000D+00 21 0.207563D-01 -0.170310D+00 -0.163310D+00 -0.743480D-01 0.780688D-02 22 0.244107D-01 -0.796468D-01 0.136908D+00 -0.451616D-01 -0.144083D+00 23 0.368889D+00 0.151559D+00 0.437093D+00 -0.693979D-01 -0.179916D+00 24 -0.215713D-01 0.410963D+00 0.268399D-02 0.312110D+00 0.408699D+00 21 22 23 24 21 0.000000D+00 22 0.484640D-01 0.000000D+00 23 0.347485D-01 -0.109686D+00 0.000000D+00 24 -0.543584D-01 -0.438230D-01 0.571635D-01 0.000000D+00 272 Coriolis couplings larger than .100D-02 along the X axis 271 Coriolis couplings larger than .100D-02 along the Y axis 270 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553315D+03 : : (cm-1): -0.252109D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 0.00166 x 3 1 -0.00399 x 3 2 0.02937 x 4 1 -0.00133 x 4 2 -0.03249 x 4 3 -0.00120 x 5 1 -0.00615 x 5 2 0.00509 x 5 3 -0.02634 x 5 4 -0.02138 x 6 3 -0.00266 x 6 4 0.00390 x 7 1 -0.01368 x 7 2 0.13736 x 7 3 -0.52267 x 7 4 -0.36395 x 7 5 0.36003 x 7 6 -0.00338 x 8 1 0.05218 x 8 2 -0.90236 x 8 3 -0.21681 x 8 4 0.10444 x 8 5 0.02291 x 8 6 0.01601 x 8 7 0.02678 x 9 1 -0.20731 x 9 2 -0.09063 x 9 3 0.13760 x 9 4 0.15554 x 9 5 -0.17094 x 9 6 -0.00482 x 9 7 -0.38458 x 9 8 -0.01705 x 10 1 0.31745 x 10 2 0.04744 x 10 3 0.01672 x 10 4 0.05670 x 10 5 -0.58309 x 10 6 -0.00221 x 10 7 0.06396 x 10 8 0.00568 x 10 9 0.06090 x 11 1 0.14310 x 11 2 0.22937 x 11 3 -0.02634 x 11 4 0.03110 x 11 5 -0.04020 x 11 6 -0.03254 x 11 7 -0.15876 x 11 8 0.13109 x 11 9 0.08922 x 11 10 -0.05850 x 12 1 -0.11418 x 12 2 -0.02179 x 12 3 -0.00115 x 12 4 0.00656 x 12 5 0.14190 x 12 6 -0.13018 x 12 7 0.11059 x 12 8 0.12936 x 12 9 -0.02510 x 12 10 -0.03491 x 12 11 -0.09123 x 13 1 -0.26931 x 13 2 0.10154 x 13 3 -0.03565 x 13 4 0.09550 x 13 5 -0.32586 x 13 6 0.04604 x 13 7 0.21529 x 13 8 0.05133 x 13 9 -0.03759 x 13 10 0.07838 x 13 11 0.07866 x 13 12 -0.12683 x 14 1 -0.09129 x 14 2 0.10860 x 14 3 -0.09225 x 14 4 0.26063 x 14 5 0.03116 x 14 6 0.17711 x 14 7 0.05451 x 14 8 -0.04955 x 14 10 -0.12096 x 14 11 -0.13202 x 14 12 0.16844 x 14 13 0.05605 x 15 1 0.14037 x 15 2 0.12089 x 15 3 -0.07766 x 15 4 0.36204 x 15 5 0.27442 x 15 6 0.26212 x 15 7 -0.05336 x 15 8 -0.05883 x 15 9 -0.14597 x 15 10 -0.00291 x 15 11 -0.14268 x 15 12 -0.08513 x 15 13 0.24948 x 15 14 -0.27624 x 16 1 -0.18319 x 16 2 -0.01310 x 16 3 -0.17208 x 16 4 -0.07838 x 16 5 -0.34038 x 16 6 0.22937 x 16 7 -0.01900 x 16 8 -0.03326 x 16 9 0.20732 x 16 10 -0.06476 x 16 11 0.06444 x 16 12 0.00810 x 16 13 -0.13517 x 16 14 0.06159 x 16 15 0.21419 x 17 1 0.03643 x 17 2 0.02336 x 17 3 -0.15177 x 17 4 0.11476 x 17 5 0.06416 x 17 6 0.28858 x 17 7 0.03853 x 17 8 0.06849 x 17 9 -0.00316 x 17 10 0.12771 x 17 11 0.04027 x 17 12 -0.06082 x 17 13 -0.03380 x 17 14 0.15029 x 17 15 -0.01742 x 17 16 0.09258 x 18 1 0.08388 x 18 2 -0.13668 x 18 3 0.39074 x 18 4 -0.48930 x 18 5 0.05888 x 18 6 0.34130 x 18 7 -0.00442 x 18 8 0.06531 x 18 9 -0.02981 x 18 10 -0.02162 x 18 11 0.02934 x 18 12 0.12314 x 18 13 0.02527 x 18 14 0.01224 x 18 15 -0.11056 x 18 16 0.03382 x 18 17 0.08482 x 19 1 -0.05165 x 19 2 -0.04568 x 19 3 -0.09477 x 19 4 -0.00729 x 19 5 -0.11691 x 19 6 0.05300 x 19 7 -0.06219 x 19 8 -0.02977 x 19 9 0.05053 x 19 10 -0.10976 x 19 11 0.05554 x 19 12 -0.07561 x 19 13 -0.15813 x 19 14 -0.10777 x 19 15 -0.24660 x 19 16 -0.15213 x 19 17 -0.05469 x 19 18 0.11114 x 20 1 -0.12466 x 20 2 -0.07149 x 20 3 0.25815 x 20 4 -0.27356 x 20 5 0.04610 x 20 6 -0.00997 x 20 7 -0.01168 x 20 8 0.01072 x 20 9 -0.02661 x 20 10 0.05388 x 20 11 -0.05280 x 20 12 0.13217 x 20 13 0.10830 x 20 14 -0.19804 x 20 15 0.24378 x 20 16 -0.02337 x 20 17 0.05988 x 20 18 -0.03974 x 20 19 -0.01440 x 21 1 -0.47378 x 21 2 -0.00626 x 21 3 0.00798 x 21 4 -0.06171 x 21 5 -0.06272 x 21 6 0.26046 x 21 7 -0.00831 x 21 8 0.05191 x 21 9 -0.17787 x 21 10 0.26795 x 21 11 0.14758 x 21 12 -0.14428 x 21 13 -0.27194 x 21 14 -0.13359 x 21 15 0.14335 x 21 16 -0.17577 x 21 17 0.08193 x 21 18 0.09480 x 21 19 0.00508 x 21 20 -0.10180 x 22 1 0.10278 x 22 2 -0.05346 x 22 3 0.02466 x 22 4 -0.21618 x 22 5 -0.19649 x 22 6 -0.18751 x 22 7 -0.03954 x 22 8 -0.05302 x 22 9 0.16241 x 22 10 -0.16843 x 22 11 -0.01613 x 22 12 -0.03450 x 22 13 0.11650 x 22 14 -0.39846 x 22 15 0.01683 x 22 16 -0.16589 x 22 17 0.05887 x 22 18 0.03129 x 22 19 0.26924 x 22 20 -0.15673 x 22 21 -0.01099 x 23 1 -0.19707 x 23 2 0.02731 x 23 3 -0.04356 x 23 4 0.17157 x 23 5 0.06348 x 23 6 -0.54979 x 23 7 -0.01135 x 23 8 0.01906 x 23 9 -0.11101 x 23 10 0.10672 x 23 11 0.04469 x 23 12 -0.02158 x 23 13 -0.15288 x 23 14 0.06591 x 23 15 -0.05896 x 23 16 -0.03197 x 23 17 -0.04061 x 23 18 -0.09402 x 23 19 -0.26011 x 23 20 0.12184 x 23 21 0.00870 x 23 22 -0.03058 x 24 1 -0.00675 x 24 2 -0.01562 x 24 3 -0.01066 x 24 4 -0.09835 x 24 5 -0.13504 x 24 6 -0.38837 x 24 7 0.02263 x 24 8 -0.00374 x 24 9 0.05007 x 24 10 0.02804 x 24 11 0.03484 x 24 12 -0.07272 x 24 13 0.04372 x 24 14 -0.26725 x 24 15 0.10563 x 24 16 -0.08858 x 24 17 0.08650 x 24 18 -0.07010 x 24 19 0.16706 x 24 20 -0.14178 x 24 21 -0.06224 x 24 22 0.11102 x 24 23 -0.11525 y 2 1 0.00112 y 3 2 -0.00539 y 4 1 -0.00101 y 4 2 0.01295 y 4 3 0.00460 y 5 1 -0.00336 y 5 2 0.00192 y 5 3 -0.02802 y 5 4 -0.01069 y 6 1 0.00224 y 6 2 -0.00330 y 7 1 -0.00574 y 7 2 0.09923 y 7 3 -0.51747 y 7 4 -0.29676 y 7 5 0.25273 y 7 6 0.00671 y 8 1 0.01196 y 8 2 0.31103 y 8 3 0.02587 y 8 4 -0.06421 y 8 5 0.00487 y 8 6 -0.00431 y 8 7 0.00108 y 9 1 -0.04077 y 9 2 0.01461 y 9 3 -0.17830 y 9 4 -0.25258 y 9 5 0.40051 y 9 6 -0.00494 y 9 7 0.31513 y 9 8 0.09137 y 10 1 0.07210 y 10 2 -0.10483 y 10 3 -0.12923 y 10 4 -0.24314 y 10 5 0.39874 y 10 6 -0.00443 y 10 7 -0.05746 y 10 8 0.05684 y 10 9 -0.08076 y 11 1 0.02779 y 11 2 0.60667 y 11 3 -0.13605 y 11 4 0.14046 y 11 5 -0.27090 y 11 6 -0.03118 y 11 7 0.14918 y 11 8 0.32122 y 11 9 -0.02664 y 11 10 0.04959 y 12 1 -0.02338 y 12 2 -0.15145 y 12 3 0.33839 y 12 4 -0.32019 y 12 5 0.09338 y 12 6 -0.08311 y 12 7 -0.15906 y 12 8 0.44923 y 12 9 0.16986 y 12 10 -0.09541 y 12 11 -0.13264 y 13 1 -0.03910 y 13 2 0.42680 y 13 3 -0.07881 y 13 4 0.21871 y 13 5 0.24060 y 13 6 0.03963 y 13 7 -0.22221 y 13 8 -0.00824 y 13 9 -0.01063 y 13 10 -0.01927 y 13 11 -0.05375 y 13 12 0.05522 y 14 1 -0.01248 y 14 2 0.14057 y 14 3 0.02617 y 14 4 0.11386 y 14 5 0.06988 y 14 6 0.11432 y 14 7 -0.04269 y 14 8 -0.11016 y 14 9 0.06156 y 14 10 -0.03333 y 14 11 -0.06168 y 14 12 -0.25591 y 14 13 -0.05699 y 15 1 0.01921 y 15 2 0.05241 y 15 3 0.11434 y 15 4 0.04425 y 15 5 0.19348 y 15 6 0.18659 y 15 7 0.02659 y 15 8 -0.10553 y 15 9 0.17462 y 15 10 -0.05606 y 15 11 -0.17418 y 15 12 -0.12138 y 15 13 -0.13348 y 15 14 0.25669 y 16 1 -0.04168 y 16 2 -0.22045 y 16 3 -0.10548 y 16 4 -0.22598 y 16 5 -0.42984 y 16 6 0.18834 y 16 7 0.06882 y 16 8 0.02879 y 16 9 -0.17608 y 16 10 0.06189 y 16 11 -0.15330 y 16 12 0.19144 y 16 13 0.15527 y 16 14 0.11640 y 16 15 0.17831 y 17 1 0.00106 y 17 2 -0.03172 y 17 3 0.11896 y 17 4 -0.16804 y 17 5 -0.08873 y 17 6 0.24676 y 17 7 -0.03520 y 17 8 0.19704 y 17 9 -0.09130 y 17 10 -0.04655 y 17 11 -0.01568 y 17 12 -0.18569 y 17 13 -0.03547 y 17 14 -0.12381 y 17 15 -0.11256 y 17 16 0.09278 y 18 1 0.05949 y 18 2 0.02883 y 18 3 -0.00911 y 18 4 0.10497 y 18 5 0.17402 y 18 6 0.33049 y 18 7 -0.03010 y 18 8 0.12029 y 18 9 0.09129 y 18 10 0.06390 y 18 11 0.27103 y 18 12 0.25811 y 18 13 0.01829 y 18 14 -0.10141 y 18 15 0.07400 y 18 16 0.00833 y 18 17 0.10399 y 19 1 -0.03755 y 19 2 -0.04553 y 19 3 -0.07330 y 19 4 -0.09681 y 19 5 -0.22449 y 19 6 0.08688 y 19 7 0.08370 y 19 8 -0.00272 y 19 9 -0.07426 y 19 10 0.00278 y 19 11 -0.09529 y 19 12 -0.00877 y 19 13 0.00363 y 19 14 0.04987 y 19 15 -0.22514 y 19 16 -0.06738 y 19 17 0.09975 y 19 18 -0.06176 y 20 1 -0.10182 y 20 2 0.05149 y 20 3 -0.03775 y 20 4 0.16158 y 20 5 0.17055 y 20 6 0.00192 y 20 7 -0.00377 y 20 8 -0.06329 y 20 9 0.17313 y 20 10 -0.17299 y 20 11 0.11009 y 20 12 0.29808 y 20 13 -0.09313 y 20 14 0.15380 y 20 15 -0.12629 y 20 16 -0.04374 y 20 17 -0.09121 y 20 18 0.15346 y 20 19 -0.18288 y 21 1 -0.62619 y 21 2 0.01815 y 21 3 -0.02793 y 21 4 0.00499 y 21 5 -0.04290 y 21 6 -0.17294 y 21 7 0.01384 y 21 8 -0.04902 y 21 9 0.21719 y 21 10 -0.33365 y 21 11 -0.16442 y 21 12 0.07441 y 21 13 0.36131 y 21 14 0.17614 y 21 15 -0.14660 y 21 16 0.22666 y 21 17 0.15416 y 21 18 0.06716 y 21 19 0.06738 y 22 1 0.10066 y 22 2 0.04325 y 22 3 -0.14426 y 22 4 0.03093 y 22 5 -0.22509 y 22 6 0.07707 y 22 7 0.03325 y 22 8 -0.04508 y 22 9 -0.06165 y 22 10 0.02387 y 22 11 0.02022 y 22 12 -0.01655 y 22 13 -0.01621 y 22 14 0.17551 y 22 15 -0.36556 y 22 16 -0.32221 y 22 17 0.33358 y 22 18 -0.01981 y 22 19 0.08736 y 22 20 -0.10366 y 22 21 0.03361 y 23 1 -0.21653 y 23 2 -0.00319 y 23 3 0.05402 y 23 4 -0.01546 y 23 5 0.09477 y 23 6 0.49508 y 23 7 0.02347 y 23 8 -0.02928 y 23 9 0.09419 y 23 10 -0.15146 y 23 11 -0.04180 y 23 12 0.10616 y 23 13 0.03281 y 23 14 -0.09087 y 23 15 -0.08221 y 23 16 0.00398 y 23 17 -0.47714 y 23 18 -0.28021 y 23 19 -0.07844 y 23 20 0.02663 y 23 21 -0.06598 y 23 22 0.16746 y 24 1 -0.09490 y 24 2 0.02893 y 24 3 -0.05221 y 24 4 0.00829 y 24 5 -0.09201 y 24 6 0.21112 y 24 7 -0.04462 y 24 8 -0.00231 y 24 9 0.04231 y 24 10 -0.01249 y 24 11 -0.04287 y 24 12 0.06405 y 24 13 0.09318 y 24 14 -0.09872 y 24 15 -0.30695 y 24 16 -0.17471 y 24 17 0.02081 y 24 18 -0.15906 y 24 19 -0.07408 y 24 20 -0.15567 y 24 21 0.11303 y 24 22 -0.29165 y 24 23 -0.04171 z 2 1 0.00171 z 3 1 -0.00677 z 3 2 0.00374 z 4 1 -0.00458 z 4 2 -0.00131 z 4 3 -0.00398 z 5 1 0.00113 z 5 2 -0.00194 z 5 3 -0.00731 z 5 4 0.00211 z 6 1 -0.00110 z 6 2 -0.00237 z 6 3 -0.00109 z 6 4 0.00184 z 7 1 -0.01365 z 7 3 -0.09480 z 7 4 -0.04280 z 7 6 0.00568 z 8 1 0.07096 z 8 2 -0.04883 z 8 3 -0.02607 z 8 4 -0.04530 z 8 5 -0.01347 z 8 7 0.05748 z 9 1 -0.28949 z 9 2 -0.00133 z 9 3 0.60826 z 9 4 0.30252 z 9 5 0.20155 z 9 6 -0.00729 z 9 7 0.47386 z 9 8 0.03900 z 10 1 0.42491 z 10 2 0.05757 z 10 3 -0.07472 z 10 4 -0.09885 z 10 5 -0.08936 z 10 6 -0.00614 z 10 7 0.46101 z 10 8 0.09051 z 10 9 0.15000 z 11 1 0.19637 z 11 2 0.23144 z 11 3 0.50938 z 11 4 -0.21704 z 11 5 0.07099 z 11 6 -0.03177 z 11 7 -0.02172 z 11 8 -0.55822 z 11 9 0.02132 z 11 10 0.25136 z 12 1 -0.15115 z 12 2 0.39361 z 12 3 0.14084 z 12 4 -0.55648 z 12 5 -0.11145 z 12 6 -0.10664 z 12 7 -0.07658 z 12 8 0.05881 z 12 9 -0.03579 z 12 10 -0.14729 z 12 11 -0.00573 z 13 1 -0.40231 z 13 2 0.04829 z 13 3 -0.30497 z 13 4 -0.27946 z 13 5 -0.17229 z 13 6 0.04812 z 13 7 0.21129 z 13 8 -0.34110 z 13 9 0.04098 z 13 10 0.09029 z 13 11 -0.02000 z 13 12 0.13238 z 14 1 -0.13706 z 14 2 -0.05314 z 14 3 -0.10516 z 14 4 0.04683 z 14 5 -0.01252 z 14 6 0.13691 z 14 7 -0.01587 z 14 8 -0.19957 z 14 9 0.18961 z 14 10 -0.12899 z 14 11 -0.21951 z 14 12 0.08765 z 14 13 -0.05415 z 15 1 0.21729 z 15 2 -0.04229 z 15 3 0.02785 z 15 4 0.11880 z 15 5 0.05057 z 15 6 0.21388 z 15 7 -0.01279 z 15 8 -0.03922 z 15 9 -0.09487 z 15 10 -0.02547 z 15 11 0.03826 z 15 12 0.18354 z 15 13 -0.35404 z 15 14 0.09656 z 16 1 -0.24600 z 16 2 0.01125 z 16 3 0.02221 z 16 4 0.02809 z 16 6 0.20252 z 16 7 -0.07714 z 16 8 0.20866 z 16 9 0.14726 z 16 10 0.38906 z 16 11 -0.11913 z 16 12 -0.00665 z 16 13 0.06940 z 16 14 0.31417 z 16 15 -0.29891 z 17 1 0.06259 z 17 2 0.15806 z 17 3 0.05605 z 17 4 -0.20356 z 17 5 -0.03858 z 17 6 0.26425 z 17 7 -0.10159 z 17 8 -0.02915 z 17 9 -0.09387 z 17 10 0.02907 z 17 11 -0.09707 z 17 12 0.07364 z 17 13 0.03867 z 17 14 -0.26463 z 17 15 -0.07675 z 17 16 -0.12567 z 18 1 0.02484 z 18 2 0.07146 z 18 3 0.10024 z 18 4 -0.13651 z 18 5 -0.00856 z 18 6 0.34686 z 18 7 0.07964 z 18 8 0.01179 z 18 9 -0.05479 z 18 10 -0.24656 z 18 11 0.23005 z 18 12 -0.33789 z 18 13 0.16018 z 18 14 -0.01556 z 18 15 0.19688 z 18 16 -0.03811 z 18 17 -0.12754 z 19 1 -0.01633 z 19 2 -0.01031 z 19 3 0.09479 z 19 4 0.07420 z 19 5 0.03820 z 19 6 0.08183 z 19 7 -0.02222 z 19 8 0.07797 z 19 9 0.00663 z 19 10 0.13399 z 19 11 0.05104 z 19 12 0.10419 z 19 13 0.14348 z 19 14 -0.09577 z 19 15 0.02196 z 19 16 0.14159 z 19 17 -0.42816 z 19 18 0.22366 z 20 1 -0.00453 z 20 2 -0.04350 z 20 3 -0.01695 z 20 4 0.01119 z 20 5 0.01146 z 20 7 0.09107 z 20 8 -0.02818 z 20 9 -0.11185 z 20 10 -0.04955 z 20 11 0.13950 z 20 12 -0.10816 z 20 13 -0.05426 z 20 14 0.54103 z 20 15 -0.20983 z 20 16 -0.28200 z 20 17 -0.05068 z 20 18 -0.02226 z 20 19 0.30578 z 21 1 0.45822 z 21 2 0.00695 z 21 3 0.00756 z 21 4 -0.01876 z 21 5 -0.00832 z 21 6 -0.08726 z 21 7 0.01190 z 21 8 -0.03978 z 21 9 0.12831 z 21 10 -0.14953 z 21 11 -0.07071 z 21 12 0.06149 z 21 13 0.21883 z 21 14 -0.09008 z 21 15 -0.09945 z 21 16 0.02076 z 21 17 -0.17031 z 21 18 -0.16331 z 21 19 -0.07435 z 21 20 0.00781 z 22 1 -0.02550 z 22 2 -0.02485 z 22 3 0.02734 z 22 4 0.02572 z 22 5 0.00816 z 22 6 0.02307 z 22 7 -0.00572 z 22 8 0.00172 z 22 9 -0.03165 z 22 10 0.17718 z 22 11 -0.00379 z 22 12 -0.16348 z 22 13 0.24331 z 22 14 0.01172 z 22 15 0.16055 z 22 16 0.02441 z 22 17 -0.07965 z 22 18 0.13691 z 22 19 -0.04516 z 22 20 -0.14408 z 22 21 0.04846 z 23 1 0.10132 z 23 2 -0.00682 z 23 3 0.01085 z 23 4 0.04211 z 23 5 0.01619 z 23 6 0.29165 z 23 7 0.03637 z 23 8 0.01010 z 23 9 0.01796 z 23 10 -0.07308 z 23 11 -0.06731 z 23 12 0.01152 z 23 13 -0.06529 z 23 14 0.29611 z 23 15 0.18268 z 23 16 0.36889 z 23 17 0.15156 z 23 18 0.43709 z 23 19 -0.06940 z 23 20 -0.17992 z 23 21 0.03475 z 23 22 -0.10969 z 24 1 0.18597 z 24 2 0.01641 z 24 3 -0.04892 z 24 4 -0.06163 z 24 5 -0.03891 z 24 6 0.09163 z 24 7 -0.01692 z 24 8 -0.05529 z 24 9 0.08676 z 24 10 -0.00165 z 24 11 -0.05749 z 24 12 -0.11352 z 24 13 0.24995 z 24 14 -0.19843 z 24 15 0.19672 z 24 16 -0.02157 z 24 17 0.41096 z 24 18 0.00268 z 24 19 0.31211 z 24 20 0.40870 z 24 21 -0.05436 z 24 22 -0.04382 z 24 23 0.05716 Num. of Coriolis couplings larger than 0.100D-02: 813 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 3789.74326 8.46194 0.54351 2 2 3115.43306 5.71856 0.36731 3 3 3067.84314 5.54519 0.35617 4 4 3055.97307 5.50236 0.35342 5 5 3001.84494 5.30917 0.34101 6 6 2672.88802 4.20932 0.27037 7 7 1496.60343 1.31966 0.08476 8 8 1455.13458 1.24755 0.08013 9 9 1412.08206 1.17482 0.07546 10 10 1386.31299 1.13233 0.07273 11 11 1310.82839 1.01238 0.06503 12 12 1235.64325 0.89957 0.05778 13 13 1183.51807 0.82528 0.05301 14 14 1074.96364 0.68083 0.04373 15 15 1065.35830 0.66872 0.04295 16 16 945.79701 0.52704 0.03385 17 17 902.35484 0.47974 0.03081 18 18 758.53538 0.33900 0.02177 19 19 648.46252 0.24775 0.01591 20 20 468.29046 0.12921 0.00830 21 21 390.37647 0.08979 0.00577 22 22 271.05640 0.04329 0.00278 23 23 165.12155 0.01606 0.00103 24 24 128.41381 0.00972 0.00062 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 -2585.71497 -61.21140 -2.08053 2 1 1 -2.56737 -0.05511 -0.00187 2 2 1 0.62333 0.01213 0.00041 2 2 2 -812.44094 -14.33529 -0.48725 3 1 1 37.48185 0.79833 0.02713 3 2 1 -1.20616 -0.02329 -0.00079 3 2 2 593.11844 10.38516 0.35298 3 3 1 14.92549 0.28602 0.00972 3 3 2 108.87494 1.89172 0.06430 3 3 3 1225.49385 21.12992 0.71819 4 1 1 21.02473 0.44694 0.01519 4 2 1 -1.00385 -0.01935 -0.00066 4 2 2 -1079.49152 -18.86468 -0.64120 4 3 1 8.94502 0.17109 0.00582 4 3 2 -222.47370 -3.85804 -0.13113 4 3 3 244.72256 4.21133 0.14314 4 4 1 6.35033 0.12122 0.00412 4 4 2 38.93561 0.67390 0.02291 4 4 3 918.69776 15.77886 0.53631 4 4 4 -587.21029 -10.06595 -0.34213 5 1 1 13.91811 0.29324 0.00997 5 2 1 -0.85339 -0.01630 -0.00055 5 2 2 58.99996 1.02188 0.03473 5 3 1 6.54157 0.12400 0.00421 5 3 2 -140.11431 -2.40818 -0.08185 5 3 3 481.64062 8.21462 0.27921 5 4 1 4.19557 0.07938 0.00270 5 4 2 33.56350 0.57575 0.01957 5 4 3 368.53422 6.27336 0.21323 5 4 4 192.56610 3.27160 0.11120 5 5 1 -0.62139 -0.01165 -0.00040 5 5 2 169.58867 2.88324 0.09800 5 5 3 -294.68369 -4.97162 -0.16898 5 5 4 -252.10348 -4.24501 -0.14429 5 5 5 1688.92646 28.18578 0.95802 6 1 1 0.70666 0.01405 0.00048 6 2 2 3.74800 0.06126 0.00208 6 3 2 -10.65684 -0.17283 -0.00587 6 3 3 -8.05103 -0.12957 -0.00440 6 4 2 17.90288 0.28979 0.00985 6 4 3 5.89655 0.09471 0.00322 6 4 4 -8.65990 -0.13883 -0.00472 6 5 3 1.35299 0.02154 0.00073 6 5 4 -1.59447 -0.02533 -0.00086 6 5 5 -3.53244 -0.05563 -0.00189 6 6 1 -0.30535 -0.00510 -0.00017 6 6 2 -20.40365 -0.30888 -0.01050 6 6 3 -6.53670 -0.09820 -0.00334 6 6 4 4.56889 0.06850 0.00233 6 6 5 -1.06615 -0.01584 -0.00054 6 6 6 -1632.21575 -22.88683 -0.77791 7 1 1 3.98533 0.05929 0.00202 7 2 1 -0.35908 -0.00484 -0.00016 7 2 2 5.92019 0.07240 0.00246 7 3 1 0.67617 0.00905 0.00031 7 3 2 -15.72091 -0.19078 -0.00648 7 3 3 66.76046 0.80398 0.02733 7 4 1 0.57766 0.00772 0.00026 7 4 2 -3.75689 -0.04550 -0.00155 7 4 3 50.26119 0.60411 0.02053 7 4 4 25.91804 0.31092 0.01057 7 5 1 -2.35416 -0.03117 -0.00106 7 5 2 7.91225 0.09498 0.00323 7 5 3 -52.69326 -0.62771 -0.02134 7 5 4 -34.83283 -0.41414 -0.01408 7 5 5 26.95242 0.31760 0.01079 7 6 6 0.63339 0.00665 0.00023 7 7 1 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-2.77411 -0.00975 -0.00033 24 5 3 8.85029 0.03088 0.00105 24 5 4 5.76109 0.02006 0.00068 24 5 5 -18.11762 -0.06254 -0.00213 24 6 1 -0.62221 -0.00228 -0.00008 24 6 2 0.77803 0.00258 0.00009 24 6 3 -1.09003 -0.00359 -0.00012 24 6 4 1.95003 0.00641 0.00022 24 6 5 0.58819 0.00192 0.00007 24 6 6 8.38998 0.02579 0.00088 24 7 1 -10.07967 -0.02760 -0.00094 24 7 2 24.26803 0.06025 0.00205 24 7 3 -153.93192 -0.37926 -0.01289 24 7 4 -96.55786 -0.23744 -0.00807 24 7 5 79.34159 0.19337 0.00657 24 7 6 3.62972 0.00835 0.00028 24 7 7 9.41645 0.01620 0.00055 24 8 1 33.03841 0.08921 0.00303 24 8 2 105.03639 0.25715 0.00874 24 8 3 10.18157 0.02474 0.00084 24 8 4 -26.12321 -0.06334 -0.00215 24 8 5 -16.32789 -0.03924 -0.00133 24 8 6 -3.34965 -0.00760 -0.00026 24 8 7 -1.72466 -0.00293 -0.00010 24 8 8 7.51622 0.01258 0.00043 24 9 1 -142.99354 -0.38036 -0.01293 24 9 2 -5.77863 -0.01394 -0.00047 24 9 3 80.05951 0.19160 0.00651 24 9 4 39.65295 0.09472 0.00322 24 9 5 46.22474 0.10943 0.00372 24 9 7 7.18125 0.01200 0.00041 24 9 8 -0.80977 -0.00133 -0.00005 24 9 9 7.68845 0.01248 0.00042 24 10 1 193.72415 0.51058 0.01735 24 10 2 -24.19307 -0.05781 -0.00197 24 10 3 -32.02229 -0.07594 -0.00258 24 10 4 -26.39364 -0.06247 -0.00212 24 10 5 -57.43236 -0.13472 -0.00458 24 10 6 1.05931 0.00234 0.00008 24 10 7 6.26532 0.01038 0.00035 24 10 9 -5.61584 -0.00903 -0.00031 24 10 10 -4.67364 -0.00745 -0.00025 24 11 1 90.53993 0.23204 0.00789 24 11 2 -1.92762 -0.00448 -0.00015 24 11 3 -5.27902 -0.01217 -0.00041 24 11 4 48.38022 0.11134 0.00378 24 11 5 -19.13474 -0.04364 -0.00148 24 11 6 5.54836 0.01194 0.00041 24 11 7 -4.60951 -0.00742 -0.00025 24 11 8 4.55097 0.00723 0.00025 24 11 9 -8.25898 -0.01292 -0.00044 24 11 10 3.90323 0.00605 0.00021 24 11 11 -7.24852 -0.01093 -0.00037 24 12 1 -76.53002 -0.19043 -0.00647 24 12 2 -32.02746 -0.07226 -0.00246 24 12 3 -20.53141 -0.04596 -0.00156 24 12 4 -4.68689 -0.01047 -0.00036 24 12 5 32.30593 0.07154 0.00243 24 12 6 29.72317 0.06211 0.00211 24 12 8 5.57771 0.00860 0.00029 24 12 9 4.96678 0.00754 0.00026 24 12 11 -2.12700 -0.00311 -0.00011 24 12 12 -14.59674 -0.02074 -0.00070 24 13 1 -214.12352 -0.52143 -0.01772 24 13 2 17.70631 0.03909 0.00133 24 13 3 -57.63741 -0.12628 -0.00429 24 13 4 -18.19212 -0.03978 -0.00135 24 13 5 -48.69425 -0.10554 -0.00359 24 13 6 -6.44624 -0.01318 -0.00045 24 13 7 7.23910 0.01108 0.00038 24 13 9 21.02836 0.03126 0.00106 24 13 10 -2.92264 -0.00430 -0.00015 24 13 11 -4.75973 -0.00682 -0.00023 24 13 12 -5.87557 -0.00817 -0.00028 24 13 13 9.27405 0.01262 0.00043 24 14 1 -90.97418 -0.21114 -0.00718 24 14 2 7.14690 0.01504 0.00051 24 14 3 26.80977 0.05598 0.00190 24 14 4 -23.27244 -0.04850 -0.00165 24 14 5 18.85350 0.03894 0.00132 24 14 6 -44.79443 -0.08731 -0.00297 24 14 9 11.28753 0.01599 0.00054 24 14 10 -15.08267 -0.02117 -0.00072 24 14 11 5.27794 0.00720 0.00024 24 14 12 7.38127 0.00978 0.00033 24 14 13 -0.90253 -0.00117 -0.00004 24 14 14 4.39171 0.00543 0.00018 24 15 1 133.48482 0.30841 0.01048 24 15 2 -1.73466 -0.00363 -0.00012 24 15 3 78.84526 0.16390 0.00557 24 15 4 -13.62961 -0.02828 -0.00096 24 15 5 92.07667 0.18934 0.00644 24 15 6 -61.06480 -0.11849 -0.00403 24 15 7 -1.29172 -0.00188 -0.00006 24 15 8 6.67836 0.00956 0.00032 24 15 9 -17.70044 -0.02496 -0.00085 24 15 10 12.36486 0.01728 0.00059 24 15 11 6.00937 0.00817 0.00028 24 15 12 12.26574 0.01618 0.00055 24 15 13 -1.44446 -0.00187 -0.00006 24 15 14 1.22582 0.00151 0.00005 24 15 15 13.34160 0.01634 0.00056 24 16 1 -155.72805 -0.33901 -0.01152 24 16 2 -26.90741 -0.05311 -0.00181 24 16 3 -52.97846 -0.10377 -0.00353 24 16 4 -49.69371 -0.09714 -0.00330 24 16 5 -152.00226 -0.29450 -0.01001 24 16 6 -50.32985 -0.09201 -0.00313 24 16 8 -0.97123 -0.00131 -0.00004 24 16 9 3.61688 0.00481 0.00016 24 16 10 11.83789 0.01559 0.00053 24 16 11 -2.88863 -0.00370 -0.00013 24 16 13 11.07874 0.01348 0.00046 24 16 15 -11.17503 -0.01290 -0.00044 24 16 16 -4.56397 -0.00496 -0.00017 24 17 1 45.79981 0.09739 0.00331 24 17 2 -16.52224 -0.03185 -0.00108 24 17 3 -10.70410 -0.02048 -0.00070 24 17 4 -35.03937 -0.06691 -0.00227 24 17 5 -7.84136 -0.01484 -0.00050 24 17 6 -56.01414 -0.10003 -0.00340 24 17 7 -2.95347 -0.00395 -0.00013 24 17 8 5.65760 0.00745 0.00025 24 17 9 -4.77818 -0.00620 -0.00021 24 17 10 -3.37485 -0.00434 -0.00015 24 17 12 5.58538 0.00678 0.00023 24 17 13 11.71127 0.01392 0.00047 24 17 14 -10.36041 -0.01173 -0.00040 24 17 15 9.22938 0.01041 0.00035 24 17 16 -14.01217 -0.01488 -0.00051 24 17 17 -8.17475 -0.00848 -0.00029 24 18 1 -10.53561 -0.02054 -0.00070 24 18 2 5.50191 0.00973 0.00033 24 18 3 -42.62351 -0.07476 -0.00254 24 18 4 118.55067 0.20754 0.00705 24 18 5 54.30125 0.09422 0.00320 24 18 6 -56.09219 -0.09184 -0.00312 24 18 7 2.37190 0.00291 0.00010 24 18 8 -3.41256 -0.00412 -0.00014 24 18 9 9.45159 0.01125 0.00038 24 18 10 -9.54301 -0.01125 -0.00038 24 18 12 8.75700 0.00975 0.00033 24 18 13 1.99746 0.00218 0.00007 24 18 14 -6.43425 -0.00668 -0.00023 24 18 15 15.18046 0.01569 0.00053 24 18 16 13.25806 0.01291 0.00044 24 18 18 23.54996 0.02054 0.00070 24 19 3 -9.99900 -0.01622 -0.00055 24 19 4 -16.07059 -0.02601 -0.00088 24 19 5 -77.55550 -0.12442 -0.00423 24 19 6 14.84877 0.02248 0.00076 24 19 8 2.19796 0.00246 0.00008 24 19 9 -8.54369 -0.00940 -0.00032 24 19 10 7.02150 0.00766 0.00026 24 19 12 -5.68756 -0.00585 -0.00020 24 19 13 2.71922 0.00274 0.00009 24 19 14 4.26512 0.00409 0.00014 24 19 15 -1.93802 -0.00185 -0.00006 24 19 16 9.57046 0.00862 0.00029 24 19 17 -2.11425 -0.00186 -0.00006 24 19 18 15.27600 0.01232 0.00042 24 19 19 10.03471 0.00748 0.00025 24 20 1 56.15504 0.08602 0.00292 24 20 2 21.98625 0.03054 0.00104 24 20 3 -17.13964 -0.02362 -0.00080 24 20 4 98.35648 0.13529 0.00460 24 20 5 64.03537 0.08730 0.00297 24 20 6 9.07954 0.01168 0.00040 24 20 7 7.01401 0.00675 0.00023 24 20 8 2.04402 0.00194 0.00007 24 20 9 -16.07608 -0.01503 -0.00051 24 20 10 19.52033 0.01808 0.00061 24 20 11 12.92040 0.01164 0.00040 24 20 12 11.15449 0.00976 0.00033 24 20 13 -38.16723 -0.03267 -0.00111 24 20 14 10.68219 0.00871 0.00030 24 20 15 -13.09842 -0.01064 -0.00036 24 20 16 -8.72091 -0.00667 -0.00023 24 20 17 -23.14478 -0.01730 -0.00059 24 20 18 -2.15062 -0.00147 -0.00005 24 20 19 -19.37098 -0.01227 -0.00042 24 20 20 16.70063 0.00899 0.00031 24 21 1 923.29274 1.29131 0.04389 24 21 2 -6.18708 -0.00785 -0.00027 24 21 3 -31.75256 -0.03996 -0.00136 24 21 4 8.55489 0.01074 0.00037 24 21 5 -44.32327 -0.05517 -0.00188 24 21 6 -389.73191 -0.45776 -0.01556 24 21 8 2.50347 0.00217 0.00007 24 21 9 -39.01962 -0.03331 -0.00113 24 21 10 38.92933 0.03293 0.00112 24 21 11 1.78407 0.00147 0.00005 24 21 12 -11.13229 -0.00889 -0.00030 24 21 13 -10.94134 -0.00855 -0.00029 24 21 14 3.52845 0.00263 0.00009 24 21 15 18.13894 0.01345 0.00046 24 21 16 16.12884 0.01127 0.00038 24 21 17 25.29396 0.01726 0.00059 24 21 18 1.78809 0.00112 0.00004 24 21 19 7.88118 0.00456 0.00015 24 21 20 15.51392 0.00763 0.00026 24 21 21 97.01692 0.04355 0.00148 24 22 1 -112.84946 -0.13152 -0.00447 24 22 2 22.58228 0.02386 0.00081 24 22 3 -90.43346 -0.09482 -0.00322 24 22 4 30.95034 0.03239 0.00110 24 22 5 -169.75007 -0.17607 -0.00598 24 22 6 294.53837 0.28827 0.00980 24 22 7 -4.75183 -0.00348 -0.00012 24 22 9 8.42269 0.00599 0.00020 24 22 10 20.05961 0.01414 0.00048 24 22 11 -1.85501 -0.00127 -0.00004 24 22 12 -24.39150 -0.01623 -0.00055 24 22 13 3.86908 0.00252 0.00009 24 22 14 -24.10289 -0.01496 -0.00051 24 22 15 -2.70416 -0.00167 -0.00006 24 22 16 -4.78027 -0.00278 -0.00009 24 22 17 24.40506 0.01388 0.00047 24 22 18 10.36660 0.00541 0.00018 24 22 19 -10.33772 -0.00498 -0.00017 24 22 20 -8.23076 -0.00337 -0.00011 24 22 21 -16.99923 -0.00636 -0.00022 24 22 22 -10.72295 -0.00334 -0.00011 24 23 1 392.02176 0.35658 0.01212 24 23 2 13.01202 0.01073 0.00036 24 23 3 95.31311 0.07800 0.00265 24 23 4 -37.25099 -0.03043 -0.00103 24 23 5 88.04942 0.07128 0.00242 24 23 6 1429.94394 1.09233 0.03713 24 23 7 10.81983 0.00618 0.00021 24 23 8 22.71862 0.01280 0.00044 24 23 9 -43.87402 -0.02436 -0.00083 24 23 10 16.44721 0.00905 0.00031 24 23 11 41.09982 0.02199 0.00075 24 23 12 35.21705 0.01829 0.00062 24 23 13 -27.13603 -0.01379 -0.00047 24 23 14 13.23875 0.00641 0.00022 24 23 15 -29.72444 -0.01434 -0.00049 24 23 16 -50.11144 -0.02277 -0.00077 24 23 17 -51.88029 -0.02303 -0.00078 24 23 18 -14.06064 -0.00572 -0.00019 24 23 19 15.70809 0.00591 0.00020 24 23 20 11.64294 0.00372 0.00013 24 23 21 45.32053 0.01323 0.00045 24 23 22 18.76854 0.00457 0.00016 24 23 23 -80.31042 -0.01525 -0.00052 24 24 1 477.10929 0.38271 0.01301 24 24 2 22.86053 0.01663 0.00057 24 24 3 -117.20877 -0.08459 -0.00288 24 24 4 -15.30781 -0.01103 -0.00037 24 24 5 -158.67681 -0.11328 -0.00385 24 24 6 960.49760 0.64705 0.02199 24 24 8 8.04700 0.00400 0.00014 24 24 9 18.67479 0.00914 0.00031 24 24 10 12.45316 0.00604 0.00021 24 24 11 -5.02055 -0.00237 -0.00008 24 24 13 31.14987 0.01396 0.00047 24 24 14 -115.65511 -0.04941 -0.00168 24 24 15 -19.27539 -0.00820 -0.00028 24 24 16 -40.59295 -0.01627 -0.00055 24 24 18 -36.10383 -0.01296 -0.00044 24 24 19 -30.76453 -0.01021 -0.00035 24 24 21 10.97763 0.00283 0.00010 24 24 22 -9.27756 -0.00199 -0.00007 24 24 23 -40.83464 -0.00684 -0.00023 24 24 24 24.93550 0.00368 0.00013 Num. of 3rd derivatives larger than 0.371D-04: 2453 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 1581.23942 396.86328 7.13813 2 1 1 1 1.54446 0.35146 0.00632 2 2 1 1 0.12779 0.02637 0.00047 2 2 2 1 -0.06085 -0.01138 -0.00020 2 2 2 2 642.20995 108.92751 1.95921 3 1 1 1 -21.86535 -4.93755 -0.08881 3 2 1 1 -0.04662 -0.00955 -0.00017 3 2 2 1 0.21321 0.03958 0.00071 3 2 2 2 -50.57376 -8.51223 -0.15310 3 3 1 1 0.60129 0.12217 0.00220 3 3 2 1 -0.55388 -0.10203 -0.00184 3 3 2 2 123.91720 20.69698 0.37226 3 3 3 1 7.40785 1.35416 0.02436 3 3 3 2 21.09036 3.49556 0.06287 3 3 3 3 534.21764 87.86345 1.58034 4 1 1 1 -11.84561 -2.66975 -0.04802 4 2 1 1 -0.04527 -0.00925 -0.00017 4 2 2 1 -0.22253 -0.04123 -0.00074 4 2 2 2 200.79123 33.73035 0.60669 4 3 1 1 0.30854 0.06257 0.00113 4 3 2 2 -192.66714 -32.11745 -0.57768 4 3 3 1 4.48062 0.81748 0.01470 4 3 3 2 -105.42477 -17.43948 -0.31367 4 3 3 3 200.52347 32.91648 0.59205 4 4 1 1 0.31543 0.06384 0.00115 4 4 2 1 -0.13321 -0.02444 -0.00044 4 4 2 2 346.59605 57.66539 1.03719 4 4 3 1 3.08016 0.56088 0.01009 4 4 3 2 66.35773 10.95571 0.19705 4 4 3 3 319.14963 52.28784 0.94047 4 4 4 1 1.57647 0.28651 0.00515 4 4 4 2 -76.35411 -12.58171 -0.22630 4 4 4 3 -72.32188 -11.82590 -0.21271 4 4 4 4 361.18700 58.94607 1.06023 5 1 1 1 -7.84486 -1.75234 -0.03152 5 2 1 1 0.01724 0.00349 0.00006 5 2 2 1 0.03208 0.00589 0.00011 5 2 2 2 -46.27912 -7.70514 -0.13859 5 3 1 1 0.05316 0.01068 0.00019 5 3 2 2 -3.54215 -0.58522 -0.01053 5 3 3 1 2.89281 0.52309 0.00941 5 3 3 2 -20.87264 -3.42206 -0.06155 5 3 3 3 149.99177 24.40254 0.43891 5 4 1 1 0.03235 0.00649 0.00012 5 4 2 2 -7.48844 -1.23482 -0.02221 5 4 3 3 108.47337 17.61363 0.31681 5 4 4 1 1.12519 0.20267 0.00365 5 4 4 2 -32.81754 -5.35960 -0.09640 5 4 4 3 47.20178 7.64966 0.13759 5 4 4 4 51.04528 8.25653 0.14851 5 5 1 1 0.57232 0.11378 0.00205 5 5 2 1 -0.05143 -0.00927 -0.00017 5 5 2 2 15.73780 2.57202 0.04626 5 5 3 1 0.93068 0.16647 0.00299 5 5 3 2 -32.73286 -5.30850 -0.09548 5 5 3 3 135.18205 21.75525 0.39130 5 5 4 1 0.59975 0.10707 0.00193 5 5 4 2 -24.90649 -4.03142 -0.07251 5 5 4 3 90.50435 14.53693 0.26147 5 5 4 4 67.74382 10.86003 0.19533 5 5 5 1 0.65327 0.11559 0.00208 5 5 5 2 96.50000 15.48077 0.27844 5 5 5 3 -218.48106 -34.78055 -0.62558 5 5 5 4 -166.67744 -26.48242 -0.47632 5 5 5 5 885.96219 139.51323 2.50934 6 1 1 1 -0.07812 -0.01647 -0.00030 6 2 2 2 -8.77880 -1.37920 -0.02481 6 3 1 1 -0.01357 -0.00257 -0.00005 6 3 2 2 -0.73241 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24 24 19 19 7.21466 0.01050 0.00019 24 24 20 1 -6.15823 -0.01841 -0.00033 24 24 20 5 -1.02513 -0.00273 -0.00005 24 24 20 6 -2.17349 -0.00546 -0.00010 24 24 20 7 -2.95830 -0.00556 -0.00010 24 24 20 8 -2.51531 -0.00466 -0.00008 24 24 20 9 10.21202 0.01864 0.00034 24 24 20 10 -9.56380 -0.01729 -0.00031 24 24 20 12 2.53882 0.00433 0.00008 24 24 20 13 3.68297 0.00615 0.00011 24 24 20 14 -1.93480 -0.00308 -0.00006 24 24 20 16 -16.44678 -0.02456 -0.00044 24 24 20 17 -12.41859 -0.01812 -0.00033 24 24 20 18 14.48747 0.01938 0.00035 24 24 20 19 -7.50859 -0.00929 -0.00017 24 24 20 20 41.49759 0.04361 0.00078 24 24 21 1 -51.12954 -0.13956 -0.00251 24 24 21 2 0.88062 0.00218 0.00004 24 24 21 5 2.79407 0.00679 0.00012 24 24 21 6 -2.52274 -0.00578 -0.00010 24 24 21 7 -5.71124 -0.00980 -0.00018 24 24 21 8 21.92428 0.03708 0.00067 24 24 21 9 -88.96782 -0.14823 -0.00267 24 24 21 10 111.23643 0.18363 0.00330 24 24 21 11 50.36476 0.08085 0.00145 24 24 21 12 -52.49149 -0.08181 -0.00147 24 24 21 13 -110.45698 -0.16848 -0.00303 24 24 21 14 -45.33191 -0.06590 -0.00119 24 24 21 15 94.60971 0.13692 0.00246 24 24 21 16 -57.25702 -0.07807 -0.00140 24 24 21 17 46.25344 0.06160 0.00111 24 24 21 19 14.39975 0.01626 0.00029 24 24 21 20 75.64785 0.07258 0.00131 24 24 21 21 1038.65549 0.90989 0.01637 24 24 22 1 3.53692 0.00804 0.00014 24 24 22 3 -1.37212 -0.00281 -0.00005 24 24 22 7 -2.62992 -0.00376 -0.00007 24 24 22 8 1.91777 0.00270 0.00005 24 24 22 9 -6.14816 -0.00854 -0.00015 24 24 22 10 7.10295 0.00977 0.00018 24 24 22 11 11.04523 0.01477 0.00027 24 24 22 12 2.93792 0.00382 0.00007 24 24 22 13 12.09279 0.01537 0.00028 24 24 22 14 -23.22230 -0.02813 -0.00051 24 24 22 15 -58.01992 -0.06997 -0.00126 24 24 22 16 13.87018 0.01576 0.00028 24 24 22 17 -28.82357 -0.03199 -0.00058 24 24 22 18 -28.36388 -0.02886 -0.00052 24 24 22 19 15.34397 0.01444 0.00026 24 24 22 20 -21.79624 -0.01743 -0.00031 24 24 22 21 -246.10881 -0.17965 -0.00323 24 24 22 22 165.09758 0.10042 0.00181 24 24 23 1 -22.09298 -0.03922 -0.00071 24 24 23 3 2.65733 0.00424 0.00008 24 24 23 4 2.15358 0.00343 0.00006 24 24 23 6 7.19238 0.01072 0.00019 24 24 23 7 -4.15103 -0.00463 -0.00008 24 24 23 9 -15.93478 -0.01727 -0.00031 24 24 23 10 28.59452 0.03070 0.00055 24 24 23 11 17.26493 0.01802 0.00032 24 24 23 12 16.12471 0.01634 0.00029 24 24 23 13 -56.20370 -0.05576 -0.00100 24 24 23 14 -60.13939 -0.05686 -0.00102 24 24 23 15 -24.30092 -0.02287 -0.00041 24 24 23 16 -91.36362 -0.08102 -0.00146 24 24 23 17 -48.32564 -0.04186 -0.00075 24 24 23 18 -71.18747 -0.05654 -0.00102 24 24 23 19 22.80080 0.01674 0.00030 24 24 23 20 66.85515 0.04172 0.00075 24 24 23 21 -173.37379 -0.09878 -0.00178 24 24 23 22 306.11407 0.14533 0.00261 24 24 23 23 2293.26113 0.84975 0.01528 24 24 24 1 -22.97358 -0.03596 -0.00065 24 24 24 6 5.62815 0.00740 0.00013 24 24 24 8 15.34286 0.01488 0.00027 24 24 24 9 -86.49132 -0.08265 -0.00149 24 24 24 10 104.90370 0.09933 0.00179 24 24 24 11 49.51328 0.04559 0.00082 24 24 24 12 -8.31878 -0.00744 -0.00013 24 24 24 13 -84.36525 -0.07381 -0.00133 24 24 24 14 -92.17744 -0.07685 -0.00138 24 24 24 15 -44.98691 -0.03734 -0.00067 24 24 24 16 -100.64436 -0.07871 -0.00142 24 24 24 17 -44.52273 -0.03401 -0.00061 24 24 24 18 -91.47287 -0.06407 -0.00115 24 24 24 19 11.83292 0.00766 0.00014 24 24 24 20 9.82262 0.00541 0.00010 24 24 24 21 -7.93437 -0.00399 -0.00007 24 24 24 22 267.05162 0.11181 0.00201 24 24 24 23 1472.27627 0.48110 0.00865 24 24 24 24 1232.88984 0.35528 0.00639 Num. of 4th derivatives larger than 0.371D-04: 6480 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,813, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.171169D-06 / 2, 2, 0.283015D-06 / 3, 3, 0.762642D-06 / 4, 4, 0.158186D-05 / 5, 5, 0.227631D-05 / 6, 6, 0.436487D-05 / 7, 7, 0.597246D-05 / 8, 8, 0.845193D-05 / 9, 9, 0.928533D-05 / 10,10, 0.117813D-04 / 11,11, 0.119947D-04 / 12,12, 0.145396D-04 / 13,13, 0.158485D-04 / 14,14, 0.178358D-04 / 15,15, 0.199491D-04 / 16,16, 0.206977D-04 / 17,17, 0.219790D-04 / 18,18, 0.232496D-04 / 19,19, 0.741588D-04 / 20,20, 0.935358D-04 / 21,21, 0.969394D-04 / 22,22, 0.976939D-04 / 23,23, 0.100748D-03 / 24,24, 0.149081D-03 / 1, 1, 1, 0.267993D-09 / 1, 1, 2, -.149297D-08 / 1, 2, 2, -.332959D-08 / 2, 2, 2, -.289644D-08 / 1, 1, 3, -.434595D-09 / 1, 2, 3, 0.199392D-08 / 1, 3, 3, -.729775D-09 / 2, 3, 3, 0.267977D-09 / 3, 3, 3, -.164962D-08 / 1, 1, 4, 0.617123D-09 / 1, 2, 4, 0.577808D-08 / 2, 2, 4, 0.854609D-08 / 1, 3, 4, -.277681D-08 / 2, 3, 4, 0.804230D-09 / 3, 3, 4, 0.410048D-09 / 1, 4, 4, 0.950925D-08 / 2, 4, 4, 0.530998D-08 / 3, 4, 4, -.581931D-09 / 4, 4, 4, 0.690274D-08 / 1, 2, 5, 0.162580D-08 / 1, 3, 5, -.147256D-08 / 2, 3, 5, 0.872037D-09 / 3, 3, 5, -.649666D-09 / 1, 4, 5, 0.333093D-08 / 2, 4, 5, 0.189398D-08 / 3, 4, 5, 0.163912D-08 / 4, 4, 5, 0.275780D-08 / 1, 5, 5, 0.196365D-08 / 2, 5, 5, -.711813D-09 / 3, 5, 5, -.101768D-08 / 4, 5, 5, -.571033D-09 / 1, 1, 6, -.222902D-08 / 1, 2, 6, 0.258115D-08 / 2, 2, 6, -.340539D-09 / 1, 3, 6, -.217642D-08 / 2, 3, 6, 0.266164D-08 / 3, 3, 6, -.149842D-08 / 1, 4, 6, 0.199123D-08 / 2, 4, 6, 0.197015D-08 / 3, 4, 6, 0.702384D-09 / 4, 4, 6, 0.706252D-09 / 1, 5, 6, -.536039D-08 / 3, 5, 6, -.320649D-08 / 4, 5, 6, -.337745D-08 / 5, 5, 6, 0.404123D-08 / 1, 6, 6, 0.163382D-08 / 2, 6, 6, -.154882D-08 / 3, 6, 6, -.314725D-08 / 4, 6, 6, -.507523D-08 / 5, 6, 6, 0.123000D-07 / 6, 6, 6, 0.194206D-07 / 1, 1, 7, -.282919D-08 / 1, 2, 7, -.249885D-08 / 2, 2, 7, 0.206207D-08 / 1, 3, 7, 0.236047D-08 / 2, 3, 7, 0.548095D-08 / 1, 4, 7, 0.488611D-09 / 2, 4, 7, 0.337359D-08 / 4, 4, 7, -.402670D-08 / 1, 5, 7, -.643657D-09 / 2, 5, 7, -.995930D-08 / 3, 5, 7, -.140891D-08 / 4, 5, 7, 0.603242D-08 / 5, 5, 7, 0.493106D-08 / 1, 6, 7, 0.538004D-08 / 2, 6, 7, 0.843576D-08 / 3, 6, 7, 0.116805D-08 / 4, 6, 7, -.924113D-09 / 5, 6, 7, -.653302D-08 / 6, 6, 7, -.318706D-08 / 1, 7, 7, 0.448519D-08 / 2, 7, 7, 0.814877D-08 / 3, 7, 7, -.339922D-08 / 4, 7, 7, -.494548D-08 / 5, 7, 7, -.267571D-08 / 6, 7, 7, 0.789033D-08 / 7, 7, 7, -.589463D-08 / 1, 2, 8, -.100563D-07 / 2, 2, 8, -.450506D-09 / 1, 3, 8, 0.606099D-08 / 2, 3, 8, 0.204861D-08 / 3, 3, 8, 0.419592D-08 / 1, 4, 8, 0.753863D-08 / 2, 4, 8, 0.703729D-08 / 3, 4, 8, 0.607315D-09 / 4, 4, 8, -.748816D-09 / 1, 5, 8, -.755517D-08 / 2, 5, 8, -.491862D-08 / 3, 5, 8, -.355999D-08 / 4, 5, 8, 0.254390D-08 / 5, 5, 8, -.195683D-08 / 1, 6, 8, -.812141D-09 / 2, 6, 8, 0.348009D-08 / 3, 6, 8, 0.767905D-08 / 5, 6, 8, 0.802235D-08 / 6, 6, 8, 0.158998D-07 / 2, 7, 8, 0.669482D-08 / 3, 7, 8, 0.319218D-08 / 4, 7, 8, -.356106D-08 / 5, 7, 8, 0.347549D-08 / 6, 7, 8, 0.109708D-07 / 7, 7, 8, -.179154D-07 / 1, 8, 8, -.185211D-08 / 2, 8, 8, -.364009D-08 / 3, 8, 8, -.423175D-08 / 4, 8, 8, 0.607000D-09 / 5, 8, 8, -.747877D-08 / 6, 8, 8, 0.224272D-07 / 7, 8, 8, 0.157500D-07 / 8, 8, 8, -.216766D-07 / 1, 1, 9, -.355198D-08 / 1, 2, 9, -.994450D-08 / 2, 2, 9, -.724839D-08 / 1, 3, 9, -.121542D-08 / 2, 3, 9, 0.499400D-08 / 3, 3, 9, -.211080D-08 / 1, 4, 9, 0.492140D-08 / 2, 4, 9, 0.419507D-08 / 3, 4, 9, -.748582D-09 / 4, 4, 9, -.115004D-07 / 1, 5, 9, -.291450D-08 / 2, 5, 9, -.716488D-08 / 3, 5, 9, -.205664D-08 / 4, 5, 9, -.104055D-07 / 5, 5, 9, 0.158050D-08 / 1, 6, 9, 0.376374D-08 / 2, 6, 9, 0.304697D-08 / 3, 6, 9, -.361446D-08 / 4, 6, 9, 0.165260D-08 / 5, 6, 9, -.961173D-08 / 6, 6, 9, -.211953D-07 / 1, 7, 9, 0.563913D-08 / 2, 7, 9, -.524222D-09 / 3, 7, 9, 0.995715D-08 / 4, 7, 9, 0.141258D-08 / 5, 7, 9, 0.355375D-08 / 6, 7, 9, 0.168869D-07 / 7, 7, 9, -.146389D-07 / 1, 8, 9, -.650037D-08 / 2, 8, 9, -.349206D-08 / 3, 8, 9, -.362920D-08 / 4, 8, 9, 0.534169D-08 / 5, 8, 9, 0.340960D-08 / 6, 8, 9, -.132352D-07 / 7, 8, 9, -.257012D-07 / 8, 8, 9, 0.121191D-07 / 1, 9, 9, -.108382D-08 / 2, 9, 9, -.294565D-08 / 3, 9, 9, -.967819D-09 / 4, 9, 9, -.108266D-08 / 5, 9, 9, -.506936D-08 / 6, 9, 9, 0.258010D-07 / 7, 9, 9, -.106428D-07 / 8, 9, 9, -.233964D-07 / 9, 9, 9, -.192331D-08 / 1, 1,10, -.179008D-08 / 1, 2,10, -.626049D-08 / 2, 2,10, -.104449D-08 / 1, 3,10, -.729718D-09 / 2, 3,10, 0.941025D-08 / 3, 3,10, -.952791D-09 / 1, 4,10, 0.587417D-08 / 2, 4,10, 0.122331D-07 / 3, 4,10, -.182235D-08 / 4, 4,10, 0.454141D-08 / 1, 5,10, -.464589D-08 / 2, 5,10, -.392895D-08 / 4, 5,10, 0.149923D-07 / 5, 5,10, -.202370D-08 / 1, 6,10, -.808898D-09 / 2, 6,10, 0.251904D-08 / 3, 6,10, -.374103D-08 / 4, 6,10, -.186948D-08 / 5, 6,10, 0.680825D-08 / 6, 6,10, -.819702D-08 / 1, 7,10, 0.685277D-08 / 2, 7,10, 0.103236D-07 / 3, 7,10, 0.504045D-08 / 4, 7,10, -.400773D-08 / 5, 7,10, -.428628D-08 / 6, 7,10, 0.130402D-07 / 7, 7,10, -.829576D-08 / 1, 8,10, 0.454416D-08 / 2, 8,10, -.482896D-08 / 3, 8,10, 0.567593D-08 / 4, 8,10, -.489806D-09 / 5, 8,10, 0.149003D-08 / 6, 8,10, -.761944D-08 / 7, 8,10, -.818456D-08 / 8, 8,10, 0.303307D-07 / 1, 9,10, -.563301D-08 / 2, 9,10, -.182158D-08 / 3, 9,10, 0.987798D-09 / 4, 9,10, -.149835D-07 / 5, 9,10, 0.346865D-08 / 6, 9,10, 0.245538D-07 / 7, 9,10, -.158622D-07 / 8, 9,10, -.401405D-07 / 9, 9,10, 0.386528D-08 / 1,10,10, 0.356877D-08 / 2,10,10, 0.814385D-08 / 3,10,10, -.258563D-08 / 4,10,10, 0.590653D-08 / 5,10,10, 0.126711D-08 / 6,10,10, 0.224297D-07 / 7,10,10, 0.306180D-08 / 8,10,10, -.588471D-07 / 9,10,10, 0.195436D-07 / 10,10,10, 0.113720D-07 / 1, 1,11, -.107890D-07 / 1, 2,11, 0.280086D-08 / 2, 2,11, -.302580D-08 / 1, 3,11, -.653343D-08 / 2, 3,11, 0.617490D-08 / 3, 3,11, -.201134D-08 / 1, 4,11, 0.114780D-08 / 2, 4,11, 0.574502D-08 / 3, 4,11, 0.504391D-09 / 4, 4,11, -.337419D-09 / 1, 5,11, 0.380592D-08 / 2, 5,11, -.133636D-07 / 5, 5,11, -.757904D-08 / 1, 6,11, 0.178820D-08 / 2, 6,11, -.151236D-08 / 3, 6,11, 0.184599D-08 / 4, 6,11, 0.338338D-08 / 5, 6,11, -.170160D-08 / 6, 6,11, 0.547756D-08 / 1, 7,11, -.291762D-08 / 2, 7,11, 0.326150D-08 / 4, 7,11, -.327647D-08 / 5, 7,11, -.504800D-08 / 6, 7,11, 0.630478D-08 / 7, 7,11, 0.266221D-08 / 1, 8,11, -.512398D-08 / 2, 8,11, -.870447D-08 / 4, 8,11, 0.273116D-08 / 5, 8,11, 0.172475D-07 / 6, 8,11, 0.121520D-07 / 7, 8,11, -.198032D-07 / 8, 8,11, 0.186219D-08 / 3, 9,11, -.502485D-08 / 4, 9,11, 0.480242D-08 / 5, 9,11, 0.545744D-08 / 6, 9,11, -.118710D-07 / 7, 9,11, -.493115D-08 / 8, 9,11, 0.177742D-07 / 9, 9,11, -.100461D-07 / 1,10,11, 0.658744D-09 / 2,10,11, -.379355D-08 / 3,10,11, -.111526D-08 / 4,10,11, -.241945D-08 / 5,10,11, 0.303599D-08 / 6,10,11, -.339661D-08 / 7,10,11, -.183737D-07 / 8,10,11, 0.984990D-07 / 9,10,11, -.632431D-07 / 10,10,11, -.115205D-07 / 1,11,11, 0.118534D-08 / 2,11,11, -.157932D-08 / 3,11,11, 0.432039D-08 / 4,11,11, 0.438614D-08 / 5,11,11, 0.262234D-08 / 6,11,11, 0.177434D-07 / 7,11,11, 0.258752D-07 / 8,11,11, -.935975D-07 / 9,11,11, 0.250006D-07 / 10,11,11, -.331448D-07 / 11,11,11, 0.574186D-07 / 1, 1,12, 0.304905D-08 / 1, 2,12, -.602394D-08 / 1, 3,12, 0.110045D-08 / 2, 3,12, -.454315D-08 / 3, 3,12, 0.526048D-09 / 1, 4,12, -.373461D-08 / 2, 4,12, -.218338D-07 / 3, 4,12, -.462726D-08 / 4, 4,12, 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-.132377D+00 / 14,25, 1, 0.574905D-01 / 14,25, 2, 0.673121D-01 / 14,25, 3, 0.378604D-02 / 14,25, 4, 0.707096D-01 / 14,25, 5, -.139496D+00 / 14,25, 6, -.510444D-01 / 14,25, 7, -.230053D+00 / 14,25, 8, 0.970651D-01 / 14,25, 9, 0.119127D+00 / 14,25,10, -.382634D-01 / 14,25,11, 0.219515D+00 / 14,25,12, 0.199957D-01 / 14,25,13, 0.572624D-02 / 15,25, 1, 0.165147D-02 / 15,25, 2, 0.730774D-01 / 15,25, 3, -.177180D+00 / 15,25, 4, 0.149529D+00 / 15,25, 5, 0.495494D-01 / 15,25, 6, -.133994D+00 / 15,25, 7, 0.246563D+00 / 15,25, 8, -.290665D-01 / 15,25, 9, -.389058D+00 / 15,25,10, 0.254665D-01 / 15,25,11, 0.128991D+00 / 15,25,12, -.902868D-01 / 15,25,13, 0.147293D+00 / 15,25,14, -.251358D+00 / 16,25, 1, -.867582D-01 / 16,25, 2, -.179602D-01 / 16,25, 3, 0.316461D-01 / 16,25, 4, -.128309D+00 / 16,25, 5, 0.111852D+00 / 16,25, 6, -.662892D-02 / 16,25, 7, 0.547859D-01 / 16,25, 8, 0.938685D-01 / 16,25, 9, -.147262D+00 / 16,25,10, 0.948706D-01 / 16,25,11, -.189613D+00 / 16,25,12, -.409834D-01 / 16,25,13, 0.357904D-01 / 16,25,14, -.213189D-01 / 16,25,15, -.150001D+00 / 17,25, 1, 0.552853D-01 / 17,25, 2, -.101029D-01 / 17,25, 3, -.172287D-02 / 17,25, 4, 0.397804D-01 / 17,25, 5, 0.281781D-01 / 17,25, 6, -.779746D-01 / 17,25, 7, -.117913D-01 / 17,25, 8, 0.291501D-01 / 17,25, 9, -.208662D+00 / 17,25,10, 0.392195D-01 / 17,25,11, 0.199572D+00 / 17,25,12, 0.341098D+00 / 17,25,13, -.588145D-01 / 17,25,14, 0.558221D+00 / 17,25,15, -.905132D-01 / 17,25,16, -.390045D-01 / 18,25, 1, 0.169223D-01 / 18,25, 2, -.363670D-01 / 18,25, 3, 0.571581D-02 / 18,25, 4, -.118952D-01 / 18,25, 5, -.910698D-01 / 18,25, 6, 0.222220D-01 / 18,25, 7, -.796419D-01 / 18,25, 8, 0.101588D+00 / 18,25, 9, 0.771400D-01 / 18,25,10, 0.127863D-01 / 18,25,11, 0.158659D-01 / 18,25,12, -.211289D+00 / 18,25,13, 0.765784D-01 / 18,25,14, 0.217235D-01 / 18,25,15, -.461009D+00 / 18,25,16, -.473857D+00 / 18,25,17, -.574774D-01 / 19,25, 1, -.916339D-01 / 19,25, 2, -.291650D+00 / 19,25, 3, -.230742D-01 / 19,25, 4, 0.872620D-01 / 19,25, 6, -.818346D-01 / 19,25, 7, -.346862D+00 / 19,25, 8, -.264247D+00 / 19,25, 9, -.202518D+00 / 19,25,10, -.213879D+00 / 19,25,11, -.136909D+00 / 19,25,12, -.481224D-01 / 19,25,13, 0.106643D+00 / 19,25,14, 0.317710D-01 / 19,25,15, 0.614007D-02 / 19,25,16, 0.729193D-02 / 19,25,18, -.567985D-02 / 20,25, 1, 0.389103D-01 / 20,25, 2, -.161916D-01 / 20,25, 3, -.816404D-02 / 20,25, 4, 0.832382D-02 / 20,25, 5, -.114616D-01 / 20,25, 6, -.381960D-01 / 20,25, 7, 0.856125D-02 / 20,25, 8, 0.385770D-01 / 20,25,10, -.505711D-01 / 20,25,11, 0.125214D-01 / 20,25,12, 0.172291D+00 / 20,25,13, 0.111448D+00 / 20,25,14, -.709864D-01 / 20,25,15, 0.893570D-01 / 20,25,16, -.201546D+00 / 20,25,17, 0.134743D-01 / 21,25, 1, 0.616256D-01 / 21,25, 2, -.421069D-01 / 21,25, 3, -.257224D-01 / 21,25, 4, 0.187573D-01 / 21,25, 5, -.111925D-01 / 21,25, 6, -.742022D-01 / 21,25, 7, 0.136505D+00 / 21,25, 8, 0.203558D+00 / 21,25, 9, -.280948D-01 / 21,25,10, -.118799D+00 / 21,25,11, -.468289D-01 / 21,25,12, 0.279461D+00 / 21,25,13, 0.556478D+00 / 21,25,14, 0.217038D+00 / 21,25,15, 0.988501D-01 / 21,25,16, -.302521D+00 / 21,25,17, 0.452996D-01 / 21,25,18, 0.428037D-01 / 21,25,19, -.183870D-02 / 21,25,20, -.211391D-02 / 22,25, 1, 0.489194D-01 / 22,25, 2, -.108473D-01 / 22,25, 3, -.273429D-01 / 22,25, 4, -.755761D-02 / 22,25, 5, 0.169537D-01 / 22,25, 6, -.947892D-01 / 22,25, 7, -.100235D+00 / 22,25, 8, -.560472D-01 / 22,25, 9, -.222113D-01 / 22,25,10, -.278526D-01 / 22,25,11, 0.105157D+00 / 22,25,12, 0.304966D+00 / 22,25,13, -.140841D+00 / 22,25,14, -.509377D+00 / 22,25,15, 0.747158D-01 / 22,25,16, -.608256D+00 / 22,25,17, 0.260681D-01 / 22,25,18, 0.947999D-01 / 22,25,19, 0.109402D-02 / 22,25,20, 0.730857D-02 / 22,25,21, 0.398001D-02 / 23,25, 1, -.164072D-01 / 23,25, 2, 0.682321D-02 / 23,25, 3, 0.248473D-01 / 23,25, 4, -.694586D-02 / 23,25, 5, 0.435037D-01 / 23,25, 6, 0.103146D-01 / 23,25, 7, -.714594D-01 / 23,25, 8, -.158061D+00 / 23,25, 9, -.112473D-01 / 23,25,10, 0.422916D-01 / 23,25,11, 0.531360D-01 / 23,25,12, -.482882D-01 / 23,25,13, -.393606D+00 / 23,25,14, -.231444D+00 / 23,25,15, -.575738D-01 / 23,25,16, 0.133116D-02 / 23,25,17, 0.488260D-01 / 23,25,19, 0.237234D-02 / 23,25,20, 0.193705D-02 / 23,25,21, 0.131163D-02 / 23,25,22, -.374496D-02 / 24,25, 1, -.185971D+00 / 24,25, 2, -.101321D+00 / 24,25, 3, 0.255003D-01 / 24,25, 4, -.458218D+00 / 24,25, 5, 0.452934D-02 / 24,25, 6, 0.163310D-01 / 24,25, 7, -.248408D-01 / 24,25, 8, -.625944D-01 / 24,25, 9, 0.246000D+00 / 24,25,10, -.217295D+00 / 24,25,11, 0.137062D+00 / 24,25,12, 0.402307D+00 / 24,25,13, 0.151154D+00 / 24,25,14, -.196367D+00 / 24,25,15, -.424914D+00 / 24,25,16, 0.289493D+00 / 24,25,17, -.709550D-01 / 24,25,18, 0.136511D-01 / 24,25,19, 0.109973D-02 / 24,25,20, -.112747D-02 / 24,25,21, 0.457965D-02 / 24,25,22, 0.676892D-02 / 24,25,23, -.171448D-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) 1.12334 0.83445 0.91423 0.38254 -0.46275 1.62596 Q( 2) 0.59712 0.37210 1.35384 0.00014 -0.49425 -0.80650 Q( 3) -1.76061 -0.50020 -1.17019 -0.45887 -0.00962 -2.45693 Q( 4) 2.21662 -0.83647 1.16725 0.05607 0.58564 0.23397 Q( 5) -2.45123 -0.31452 -2.48861 -0.29151 0.18495 -0.63916 Q( 6) 2.60095 -0.29099 1.57396 0.33364 1.28245 1.14487 Q( 7) -0.15331 0.03954 0.27715 0.85159 -1.07727 -0.60507 Q( 8) -0.31824 -0.01307 -0.58335 -0.02922 -1.30266 0.25589 Q( 9) 2.23572 -0.01942 -1.23373 0.27004 0.06578 1.87944 Q( 10) -1.94110 -0.86200 1.52106 1.89286 1.02440 -0.97352 Q( 11) -0.17909 -1.32198 -0.24003 -0.63777 -0.33793 -1.98314 Q( 12) -3.30102 -0.85427 -0.81226 2.13805 -0.84325 -1.29972 Q( 13) 0.98703 0.13341 -0.54719 -0.19164 2.12938 0.91328 Q( 14) -5.12025 0.98080 -0.62379 -2.18465 -1.53364 -3.04252 Q( 15) 0.37953 0.81718 -4.70634 1.21389 1.25569 0.80093 Q( 16) 2.08201 0.73870 -2.84006 0.84226 -0.35454 -0.65321 Q( 17) 5.16796 -3.37220 5.19965 -2.27898 0.77000 9.07853 Q( 18) -1.97299 3.56776 -0.41007 -0.54698 -0.16780 -2.70962 Q( 19) -6.88913 -3.83397 -9.28048 -1.18702 2.03754 -14.47057 Q( 20) 1.49125 -7.20026 -3.53738 0.46395 -1.86527 -0.96913 Q( 21) -1.09406 1.55149 3.24129 0.36445 0.71719 4.28888 Q( 22) -0.88816 -0.22520 13.35866 -1.40970 0.14120 15.64658 Q( 23) -1.27123 0.32805 7.04459 -0.03678 -0.34595 2.74627 Q( 24) 2.95396 3.00036 -13.56488 -1.72350 -0.56845 -9.99289 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00228 -0.00075 -0.00045 Q( 2) -0.00044 0.00015 0.00010 Q( 3) -0.00023 0.00013 0.00007 Q( 4) -0.00034 0.00017 0.00009 Q( 5) 0.00048 -0.00019 -0.00014 Q( 6) 0.00007 0.00011 0.00008 Q( 7) -0.00144 0.00009 -0.00008 Q( 8) -0.00027 0.00007 -0.00002 Q( 9) 0.00118 0.00012 0.00014 Q( 10) 0.00063 -0.00003 0.00004 Q( 11) 0.00097 -0.00005 0.00007 Q( 12) 0.00106 -0.00015 -0.00012 Q( 13) 0.00022 0.00008 0.00005 Q( 14) 0.00157 0.00015 0.00009 Q( 15) 0.00065 0.00018 0.00022 Q( 16) 0.00090 0.00008 0.00012 Q( 17) 0.00137 0.00011 0.00011 Q( 18) -0.00048 0.00031 0.00029 Q( 19) 0.00030 0.00054 0.00041 Q( 20) -0.00121 0.00041 0.00028 Q( 21) -0.00366 0.00157 0.00088 Q( 22) 0.00054 -0.00003 0.00005 Q( 23) 0.00154 -0.00041 -0.00056 Q( 24) -0.00298 0.00065 0.00035 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 68.42411 -22.53569 -13.54618 Q( 2) -13.30560 4.42371 3.04403 Q( 3) -6.94150 3.75093 2.17976 Q( 4) -10.31292 5.00739 2.83256 Q( 5) 14.32309 -5.59124 -4.21295 Q( 6) 1.95112 3.25346 2.30934 Q( 7) -43.11302 2.65673 -2.41950 Q( 8) -8.01362 2.02359 -0.71279 Q( 9) 35.48926 3.46408 4.24129 Q( 10) 18.81179 -0.98255 1.12261 Q( 11) 29.18226 -1.62730 2.11032 Q( 12) 31.67770 -4.45789 -3.52594 Q( 13) 6.69015 2.39161 1.48003 Q( 14) 47.11405 4.49972 2.79330 Q( 15) 19.46909 5.50904 6.55541 Q( 16) 27.02202 2.48310 3.45892 Q( 17) 40.96015 3.15165 3.34899 Q( 18) -14.38241 9.25851 8.59857 Q( 19) 9.11154 16.04971 12.42803 Q( 20) -36.13364 12.20702 8.26162 Q( 21) -109.78045 47.02341 26.37622 Q( 22) 16.31367 -0.95582 1.61286 Q( 23) 46.20074 -12.27318 -16.79369 Q( 24) -89.25685 19.47052 10.45323 ================================================== 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 -0.5183622524D-05 -0.1554010938D+00 TauP bbaa 0.5089364926D-06 0.1525753221D-01 TauP bbbb -0.6047483970D-06 -0.1812990084D-01 TauP ccaa 0.4856072205D-06 0.1455813823D-01 TauP ccbb -0.3429185793D-06 -0.1028044038D-01 TauP cccc -0.2086413493D-06 -0.6254910293D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910541099 | [2B-A-C]/[A-C] Delta : 0.0544729451 | [B-C]/[A-C] Sigma : 35.7145809716 | [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 : 0.1016737183D-06 0.3048101392D-02 DELTA K : 0.1662159351D-05 0.4983028374D-01 DELTA JK : -0.4679274383D-06 -0.1402811169D-01 delta J : 0.2475669048D-07 0.7421869092D-03 delta K : 0.2570451018D-06 0.7706018288D-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 0.404970688 0.404970656 12140.71483 b 0.112688066 0.112688652 3378.32079 c 0.095849315 0.095848761 2873.47358 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9768769991D-07 0.2928603567D-02 DJK -0.4440113281D-06 -0.1331112474D-01 DK 0.1642229259D-05 0.4923279462D-01 dJ 0.2475669048D-07 0.7421869092D-03 R5 0.1383642475D-07 0.4148055784D-03 R6 -0.1993009182D-08 -0.5974891216D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9807511660D-07 0.2940218028D-02 D JK : -0.4463358282D-06 -0.1338081150D-01 D K : 0.1644166343D-05 0.4929086692D-01 d 1 : -0.2475669048D-07 -0.7421869092D-03 d 2 : -0.1799300837D-08 -0.5394168207D-04 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 0.404970688 0.404970674 12140.71537 b 0.112688066 0.112688131 3378.30516 c 0.095849315 0.095849268 2873.48877 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1511870992D-06 0.4532475210D-02 DJK -0.5568424448D-06 -0.1669371652D-01 DK 0.1701560976D-05 0.5101151476D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9768769991D-07 0.2928603567D-02 DJK -0.4440113281D-06 -0.1331112474D-01 DK 0.1642229259D-05 0.4923279462D-01 dJ 0.2475669048D-07 0.7421869092D-03 R5 0.1383642475D-07 0.4148055784D-03 R6 -0.1993009182D-08 -0.5974891216D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.4049707 A00= 0.4036114 A0= 0.4036114 Be= 0.1126881 B00= 0.1110503 B0= 0.1110503 Ce= 0.0958493 C00= 0.0948153 C0= 0.0948153 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 12140.716 A00= 12099.965 A0= 12099.965 Be= 3378.303 B00= 3329.203 B0= 3329.205 Ce= 2873.490 C00= 2842.492 C0= 2842.491 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.3695284262D-10 0.1107818352D+01 Phi aab -0.8391718483D-11 -0.2515773911D+00 Phi aac -0.1042877886D-10 -0.3126469248D+00 Phi abb 0.2177954717D-11 0.6529343982D-01 Phi abc 0.1034257983D-11 0.3100627431D-01 Phi acc 0.1013300816D-11 0.3037799422D-01 Phi bbb -0.1424165707D-12 -0.4269541378D-02 Phi bbc -0.1854274443D-12 -0.5558974930D-02 Phi bcc -0.1091219762D-12 -0.3271394548D-02 Phi ccc -0.3575937520D-13 -0.1072039099D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910541099 | [2B-A-C]/[A-C] Delta : 0.0544729451 | [B-C]/[A-C] Sigma : 35.7145809716 | [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 : -0.8908797293D-13 -0.2670790238D-02 Phi K : 0.6048095560D-10 0.1813173434D+01 Phi JK : 0.3750371217D-11 0.1124333005D+00 Phi KJ : -0.2718939623D-10 -0.8151175926D+00 phi j : -0.2666429887D-13 -0.7993755698D-03 phi k : 0.1581555798D-10 0.4741385002D+00 phi jk : -0.1228828184D-11 -0.3683934217D-01 rho : 0.1937083450D-09 mu : 0.1111871692D-13 nu : 0.8126711123D-15 lambda : 0.6190907173D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.9868956782D-13 -0.2958638812D-02 H K : 0.5844001375D-10 0.1751987537D+01 H JK : 0.2933291420D-11 0.8793786448D-01 H KJ : -0.2432177298D-10 -0.7291484105D+00 h 1 : -0.2819499718D-13 -0.8452647507D-03 h 2 : 0.4800797444D-14 0.1439242866D-03 h 3 : 0.1530698310D-14 0.4588918087D-04 ================================================== 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 0.015885 0.015885 0.068581 2 0.019323 0.019323 0.101482 3 0.019623 0.019623 0.104655 4 0.019699 0.019699 0.105469 5 0.020054 0.020054 0.109307 6 0.022522 0.022522 0.137868 7 0.040224 0.040283 0.439756 8 0.041371 0.041444 0.465178 9 0.042632 0.042726 0.493976 10 0.043424 0.043532 0.512510 11 0.045925 0.046090 0.573236 12 0.048719 0.048971 0.645118 13 0.050865 0.051203 0.703195 14 0.056002 0.056631 0.852389 15 0.056507 0.057172 0.867829 16 0.063650 0.064990 1.101107 17 0.066714 0.068451 1.209680 18 0.079363 0.083553 1.711881 19 0.092834 0.101329 2.342370 20 0.128552 0.158513 4.491534 21 0.154209 0.209495 6.463355 22 0.222093 0.386674 13.406209 23 0.364578 0.962991 36.125827 24 0.468794 1.561121 59.731281 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.033132 -0.076490 2 0.001187 -0.001992 3 -0.011921 -0.002052 4 0.007608 0.004626 5 -0.015155 -0.003934 6 -0.046987 -0.169766 7 -0.003873 -0.003912 8 -0.003066 -0.006974 9 0.018268 0.021574 10 -0.018413 -0.027550 11 -0.013179 -0.018205 12 -0.013248 -0.011886 13 0.010820 0.008607 14 -0.007569 0.017359 15 -0.009301 -0.004648 16 0.015924 0.037433 17 0.051084 0.050813 18 -0.001392 0.005729 19 -0.064781 -0.054621 20 -0.005233 -0.006398 21 -0.051922 -0.145386 22 0.047751 0.086818 23 0.251193 0.741495 24 -0.102604 -0.025429 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040855 0.046942 Y(1) (Angs) 0.034550 0.043135 Z(1) (Angs) 0.037283 0.048346 X(2) (Angs) 0.036590 0.039042 Y(2) (Angs) 0.046160 0.062901 Z(2) (Angs) 0.037405 0.048084 X(3) (Angs) 0.035517 0.056755 Y(3) (Angs) 0.019119 0.030795 Z(3) (Angs) 0.012348 0.017735 X(4) (Angs) 0.223819 0.338620 Y(4) (Angs) 0.180969 0.274171 Z(4) (Angs) 0.188932 0.300418 X(5) (Angs) 0.116091 0.118640 Y(5) (Angs) 0.094422 0.098423 Z(5) (Angs) 0.136990 0.168854 X(6) (Angs) 0.125290 0.134732 Y(6) (Angs) 0.145981 0.180013 Z(6) (Angs) 0.080168 0.086872 X(7) (Angs) 0.059062 0.097932 Y(7) (Angs) 0.028157 0.036742 Z(7) (Angs) 0.027060 0.040469 X(8) (Angs) 0.172794 0.250854 Y(8) (Angs) 0.101782 0.113529 Z(8) (Angs) 0.185962 0.236894 X(9) (Angs) 0.140703 0.166571 Y(9) (Angs) 0.129240 0.160355 Z(9) (Angs) 0.080054 0.084485 X(10) (Angs) 0.102366 0.106825 Y(10) (Angs) 0.099040 0.102523 Z(10) (Angs) 0.144761 0.187474 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -1.282405 -1.284640 -1.281418 Y(1) (Angs) 0.519386 0.517597 0.513740 Z(1) (Angs) -0.313622 -0.320404 -0.323692 X(2) (Angs) 0.050730 0.049361 0.046966 Y(2) (Angs) 0.928463 0.927054 0.920814 Z(2) (Angs) 0.299192 0.308575 0.319335 X(3) (Angs) 1.424607 1.433162 1.432895 Y(3) (Angs) -0.241519 -0.241994 -0.245147 Z(3) (Angs) -0.086569 -0.089810 -0.094559 X(4) (Angs) 1.205703 1.295791 1.481535 Y(4) (Angs) -1.093706 -1.041633 -0.889216 Z(4) (Angs) 0.928177 0.952940 1.031028 X(5) (Angs) 0.367574 0.363069 0.350927 Y(5) (Angs) 1.892193 1.904182 1.908807 Z(5) (Angs) -0.104017 -0.078290 -0.039690 X(6) (Angs) -0.024873 -0.035191 -0.046473 Y(6) (Angs) 1.022807 1.003954 0.966191 Z(6) (Angs) 1.381693 1.396643 1.405937 X(7) (Angs) -1.744368 -1.761337 -1.772373 Y(7) (Angs) -0.740986 -0.740241 -0.734276 Z(7) (Angs) 0.146572 0.147851 0.142208 X(8) (Angs) -1.137073 -1.177904 -1.190537 Y(8) (Angs) -1.413610 -1.418509 -1.404593 Z(8) (Angs) -0.186679 -0.164948 -0.122032 X(9) (Angs) -1.208784 -1.198649 -1.184663 Y(9) (Angs) 0.531586 0.520122 0.510224 Z(9) (Angs) -1.407499 -1.420213 -1.418711 X(10) (Angs) -2.046815 -2.050562 -2.040454 Y(10) (Angs) 1.243341 1.255826 1.258066 Z(10) (Angs) -0.019778 -0.042657 -0.061832 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845320 0.000000 4 H 3.214780 2.412209 1.343076 0.000000 5 H 2.156610 1.091670 2.381250 3.268560 0.000000 6 H 2.170003 1.089232 2.419774 2.489905 1.765555 7 O 1.419058 2.456163 3.216555 3.072172 3.384779 8 H 1.942603 2.670629 2.818870 2.614162 3.633061 9 H 1.096420 2.157935 3.045865 3.731850 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501476 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965550 0.000000 9 H 3.069615 2.078804 2.297679 0.000000 10 H 2.470022 2.014125 2.813338 1.770497 0.000000 Interatomic angles: C1-C2-S3=113.4056 C1-C2-H4=107.387 C1-S3-H4= 94.3329 C2-S3-H4= 97.0654 C1-C2-H5=110.0301 C1-H5-S3= 76.6996 S3-C2-H5=105.4514 H4-C2-H5=134.2189 H4-S3-H5=120.1147 C1-C2-H6=111.2444 C1-H6-S3= 75.6333 S3-C2-H6=108.3216 C1-H6-H4= 86.9566 H4-C2-H6= 81.182 H4-S3-H6= 77.0237 C1-H5-H6= 66.3139 H5-C2-H6=108.1044 S3-H5-H6= 69.5907 H4-H6-H5= 98.9425 C2-C1-O7=113.1403 S3-C1-O7= 92.6778 S3-C2-O7= 95.7506 H4-C2-O7= 78.2491 H5-C1-O7=141.5289 H5-C2-O7=142.1118 H6-C1-O7= 98.1258 H6-C2-O7= 94.0081 S3-H6-O7= 76.5483 H4-H6-O7= 71.4981 H5-H6-O7= 94.3994 C2-C1-H8=100.1059 C1-H8-S3= 69.9135 S3-C2-H8= 74.7565 C1-H8-H4= 88.4612 C2-H4-H8= 64.042 S3-H4-H8= 84.3472 H5-C1-H8=124.7378 H5-C2-H8=146.7292 H5-S3-H8= 88.219 H6-C1-H8= 97.8418 H6-C2-H8=103.0556 H6-S3-H8= 72.2083 H6-H4-H8= 74.8576 C1-O7-H8=107.5802 C2-O7-H8= 92.0206 S3-H8-O7=105.6442 H4-H8-O7=109.3433 H6-O7-H8=102.0123 C2-C1-H9=109.8544 S3-C1-H9= 91.0811 S3-C2-H9= 98.7782 H4-C2-H9=109.3604 H5-C1-H9= 92.207 H5-C2-H9= 92.2722 S3-H5-H9= 78.0213 H6-C1-H9=137.5567 H6-C2-H9=139.5897 H6-H5-H9= 91.7845 O7-C1-H9=110.8109 C2-H9-O7= 70.8349 H5-H9-O7= 96.183 H6-O7-H9= 77.4365 H8-C1-H9= 94.0854 C2-H9-H8= 73.5764 S3-H8-H9= 72.2549 H4-H8-H9= 98.6828 H5-H9-H8= 99.6097 H8-O7-H9= 90.3656 C2-C1-H10=109.0285 S3-C1-H10=145.9002 S3-C2-H10=142.1922 H4-C2-H10=129.0556 H5-C1-H10= 95.0089 H5-C2-H10= 95.6992 S3-H5-H10=101.2899 H6-C1-H10= 92.3838 H6-C2-H10= 93.8532 S3-H6-H10=101.1115 H4-H6-H10=112.1553 H5-H6-H10= 70.1555 O7-C1-H10=105.8676 C2-H10-O7= 72.3164 H5-H10-O7= 96.5112 H6-H10-O7= 75.0636 H8-C1-H10=133.9314 H8-C2-H10= 70.5333 S3-H8-H10= 84.2072 H4-H8-H10= 98.5647 H5-H10-H8= 86.0355 H6-H10-H8= 71.6171 H8-O7-H10=138.7863 H9-C1-H10=107.9262 C2-H10-H9= 66.0878 H5-H9-H10= 70.4392 H6-H10-H9= 91.2243 O7-H10-H9= 66.2716 H8-H9-H10= 86.4829 Dihedral angles: H4-S3-C2-C1= -86.35 H5-C2-S3-C1=-120.46 H4-S3-H5-C1= -66.2 H5-C2-S3-H4= 153.19 H6-C2-S3-C1= 124. H4-S3-H6-C1=-108.08 H6-C2-S3-H4= 37.65 H6-C2-H5-C1=-121.67 H6-H5-S3-C1= 69.36 H6-C2-H5-S3= 115.69 H4-H6-H5-C1= 82.49 H6-H5-S3-H4= 3.16 O7-C1-C2-S3= 61. O7-C1-C2-H4= 25.71 O7-C1-S3-H4= -29.71 O7-C2-S3-H4= -58.51 O7-C1-C2-H5= 178.83 O7-C1-H5-S3= 38.53 O7-C2-H5-S3=-121.63 O7-C1-C2-H6= -61.39 O7-C1-H6-S3= 87.78 O7-C2-H6-S3= 97.41 O7-C1-H6-H4= 57.75 O7-C2-H6-H4= 77.44 O7-H6-S3-H4= -76.49 O7-C1-H5-H6= -34.75 O7-C2-H6-H5=-148.79 O7-H6-H5-S3= -73.43 H8-C1-C2-S3= 34.72 H8-C1-C2-H4= -0.58 S3-H4-H8-C1= -47.57 H8-H4-S3-C2= 60.36 H8-C1-C2-H5= 152.54 H8-C1-H5-S3= 6.73 H8-C2-H5-S3= -85.64 H5-C1-H8-H4= 15.99 H8-H4-C2-H5=-143.19 H8-H4-S3-H5= 73.68 H8-C1-C2-H6= -87.68 H8-C1-H6-S3= 59.21 H8-C2-H6-S3= 78.02 H8-C1-H6-H4= 29.19 H8-H4-C2-H6= 110.09 H8-H4-S3-H6= 75.9 H8-C1-H5-H6= -66.55 H8-C2-H6-H5=-168.18 H8-S3-H5-H6= 65.55 H8-H4-H6-H5= -86.46 H8-O7-C1-C2= -66.95 S3-H8-O7-C1= 36.8 H8-O7-C2-S3= -7.59 H4-H8-O7-C1= 66.26 H8-O7-C2-H4= -36.36 O7-H8-H4-S3= -87.19 H8-O7-C1-H5= -66.06 H8-O7-C2-H5= 116.84 O7-H8-S3-H5= -21.99 H8-O7-C1-H6= -91.46 H8-O7-C2-H6=-116.48 H8-O7-H6-S3= 18.57 O7-H8-H4-H6= -15.1 H8-O7-H6-H5= 83.93 H9-C1-C2-S3= -63.41 H9-C1-C2-H4= -98.7 H9-C1-S3-H4=-140.6 H9-C2-S3-H4=-111.97 H9-C1-C2-H5= 54.42 H9-C1-H5-S3= -89.78 H9-C2-H5-S3= -99.75 H9-H5-S3-H4= -93.32 H9-C1-C2-H6= 174.2 H9-C1-H6-S3= -45.69 H9-C2-H6-S3= 129.56 H9-C1-H6-H4= -75.72 H9-C2-H6-H4= 109.59 H9-C1-H5-H6=-163.07 H9-C2-H6-H5=-116.64 H9-H5-H6-S3= 76.52 H9-H5-H6-H4= 75.02 H9-C1-O7-C2= 123.89 O7-H9-C2-S3= 90.62 O7-H9-C2-H4= 57.72 O7-H9-C2-H5=-163.37 O7-H9-H5-S3= 64.59 H9-C1-O7-H6= 148.4 O7-H9-C2-H6= -41.61 H9-O7-H6-S3= -69.1 H9-O7-H6-H4=-101.71 O7-H9-H5-H6= -4.11 H9-C1-H8-C2= 111.01 H9-C1-H8-S3= 89.65 H8-H9-C2-S3= 64.66 H9-C1-H8-H4= 111.53 H8-H9-C2-H4= 31.76 H9-H8-H4-S3= -20.96 H8-H9-C2-H5= 170.67 H8-H9-H5-S3= 39.74 H5-H9-H8-H4= -23.43 H8-H9-C2-H6= -67.57 H9-H8-S3-H6= 75.19 H9-H8-H4-H6= 51.13 H8-H9-H5-H6= -28.96 H9-C1-O7-H8= 56.94 H8-O7-H9-C2= -92.19 H9-O7-H8-S3= 61.2 H9-O7-H8-H4= 90.66 H8-O7-H9-H5= -99.53 H10-C1-C2-S3= 178.52 H10-C1-C2-H4= 143.22 H10-C1-S3-H4= 94.16 H10-C2-S3-H4= -85.19 H10-C1-C2-H5= -63.66 H10-C1-H5-S3= 162. H10-C2-H5-S3=-148.36 H10-H5-S3-H4= -58.31 H10-C1-C2-H6= 56.12 H10-C1-H6-S3=-165.82 H10-C2-H6-S3= 148.92 H10-C1-H6-H4= 164.15 H10-C2-H6-H4= 128.95 H10-H6-S3-H4=-114.41 H10-C1-H5-H6= 88.72 H10-C2-H6-H5= -97.28 H10-H6-H5-S3=-111.92 H10-C1-O7-C2=-119.35 O7-H10-C2-S3= 34.87 O7-H10-C2-H4= -10.29 O7-H10-C2-H5= 159.3 O7-H10-H5-S3= 3.74 H10-C1-O7-H6= -94.83 O7-H10-C2-H6= -92.06 O7-H10-H6-S3= 57.82 O7-H10-H6-H4= 26.7 O7-H10-H6-H5= 118.51 H10-C1-H8-C2=-129.17 H10-C1-H8-S3=-150.53 H10-C2-H8-S3= 164.76 H10-C1-H8-H4=-128.65 H10-C2-H4-H8= 22.28 H10-H8-H4-S3= -60.33 H8-H10-H5-S3= -4.09 H5-H10-H8-H4= 27.87 H8-H10-H6-S3= 44.66 H10-H6-H4-H8= -14.34 H8-H10-H6-H5= 105.34 H10-C1-O7-H8= 173.7 H8-O7-H10-C2= -45.82 H10-O7-H8-S3= 41.78 H10-O7-H8-H4= 71.24 H8-O7-H10-H5= -36.93 H8-O7-H10-H6= -72.89 H10-C1-H9-C2= 118.76 H9-H10-C2-S3= -36.43 H9-H10-C2-H4= -81.59 H10-C1-H9-H5= 95.99 H9-H10-C2-H5= 88. H10-H9-H5-S3= 122.49 H9-H10-C2-H6=-163.35 H9-H10-H6-S3= -7.2 H9-H10-H6-H4= -38.32 H10-H9-H5-H6= 53.79 H10-C1-H9-O7=-115.49 H9-H10-O7-C2= 71.06 O7-H10-H9-H5=-108.29 H9-H10-O7-H6= 98.13 H10-C1-H9-H8=-138.95 H8-H9-H10-C2= 73.53 H10-H9-H8-S3=-103.16 H10-H9-H8-H4= -92.9 H8-H9-H10-H6= 66.29 H9-H10-O7-H8= 25.24 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530630 0.000000 3 S 2.831360 1.854801 0.000000 4 H 3.272801 2.417544 1.321219 0.000000 5 H 2.167068 1.096748 2.398187 3.257488 0.000000 6 H 2.178513 1.094055 2.432692 2.480486 1.773259 7 O 1.424310 2.466644 3.241845 3.175695 3.399590 8 H 1.945267 2.689250 2.864873 2.740598 3.663657 9 H 1.103168 2.170675 3.045853 3.780630 2.480996 10 H 1.099438 2.154329 3.792364 4.179427 2.499450 6 7 8 9 10 6 H 0.000000 7 O 2.753412 0.000000 8 H 3.100433 0.947779 0.000000 9 H 3.085840 2.089009 2.309634 0.000000 10 H 2.489327 2.025890 2.815769 1.778954 0.000000 Interatomic angles: C1-C2-S3=113.1634 C1-C2-H4=109.9397 C1-S3-H4= 97.2872 C2-S3-H4= 97.7226 C1-C2-H5=110.0398 C1-H5-S3= 76.4748 S3-C2-H5=105.8056 H4-C2-H5=132.2263 H4-S3-H5=119.4355 C1-C2-H6=111.108 C1-H6-S3= 75.5365 S3-C2-H6=108.3953 C1-H6-H4= 89.0059 H4-C2-H6= 80.3288 H4-S3-H6= 76.4069 C1-H5-H6= 66.255 H5-C2-H6=108.0767 S3-H5-H6= 69.506 H4-H6-H5= 98.5901 C2-C1-O7=113.1312 S3-C1-O7= 93.3001 S3-C2-O7= 96.1793 H4-C2-O7= 81.1065 H5-C1-O7=141.5181 H5-C2-O7=142.1108 H6-C1-O7= 97.4692 H6-C2-O7= 93.1863 S3-H6-O7= 77.1046 H4-H6-O7= 74.5057 H5-H6-O7= 94.8846 C2-C1-H8=100.6955 S3-C1-H8= 70.9622 S3-C2-H8= 75.6954 C1-H8-H4= 86.8618 H4-C2-H8= 64.6567 S3-H4-H8= 81.6713 H5-C1-H8=125.8866 H5-C2-H8=147.725 H5-S3-H8= 87.7627 H6-C1-H8= 97.3393 H6-C2-H8=101.6044 H6-S3-H8= 71.1095 H6-H4-H8= 72.6652 C1-O7-H8=108.5099 C2-O7-H8= 93.0582 S3-H8-O7=104.9809 H4-H8-O7=108.82 H6-O7-H8=102.539 C2-C1-H9=109.9457 S3-C1-H9= 90.4003 S3-C2-H9= 98.0319 H4-C2-H9=110.8574 H5-C1-H9= 92.9034 H5-C2-H9= 92.8972 S3-H5-H9= 77.2343 H6-C1-H9=137.7789 H6-C2-H9=139.5361 H6-H5-H9= 91.4498 O7-C1-H9=110.8467 C2-H9-O7= 70.7403 H5-H9-O7= 95.7467 H6-O7-H9= 77.8418 H8-C1-H9= 94.4548 C2-H9-H8= 73.7003 S3-H8-H9= 71.2002 H4-H8-H9= 96.5673 H5-H9-H8= 99.7085 H8-O7-H9= 91.0443 C2-C1-H10=108.8882 S3-C1-H10=145.9216 S3-C2-H10=142.0356 H4-C2-H10=132.0892 H5-C1-H10= 94.1194 H5-C2-H10= 94.8954 S3-H5-H10=101.4678 H6-C1-H10= 92.8965 H6-C2-H10= 94.3636 S3-H6-H10=100.7895 H4-H6-H10=114.4837 H5-H6-H10= 69.485 O7-C1-H10=106.0674 C2-H10-O7= 72.2506 H5-H10-O7= 96.8378 H6-H10-O7= 74.3568 H8-C1-H10=133.3407 H8-C2-H10= 70.0966 S3-H8-H10= 83.7585 H4-H8-H10= 97.5512 H5-H10-H8= 86.9317 H6-H10-H8= 71.2222 H8-O7-H10=139.6366 H9-C1-H10=107.7355 C2-H10-H9= 66.1931 H5-H9-H10= 69.6286 H6-H10-H9= 91.0415 O7-H10-H9= 66.2328 H8-H9-H10= 86.0188 Dihedral angles: H4-S3-C2-C1= -91.19 H5-C2-S3-C1=-120.56 H4-S3-H5-C1= -71.89 H5-C2-S3-H4= 148.25 H6-C2-S3-C1= 123.72 H4-S3-H6-C1=-113.06 H6-C2-S3-H4= 32.53 H6-C2-H5-C1=-121.49 H6-H5-S3-C1= 69.38 H6-C2-H5-S3= 115.94 H4-H6-H5-C1= 84.96 H6-H5-S3-H4= -2.51 O7-C1-C2-S3= 62.47 O7-C1-C2-H4= 27.3 O7-C1-S3-H4= -32.41 O7-C2-S3-H4= -62.92 O7-C1-C2-H5=-179.41 O7-C1-H5-S3= 41.04 O7-C2-H5-S3=-123.09 O7-C1-C2-H6= -59.75 O7-C1-H6-S3= 88.99 O7-C2-H6-S3= 97.59 O7-C1-H6-H4= 60.54 O7-C2-H6-H4= 80.41 O7-H6-S3-H4= -81.31 O7-C1-H5-H6= -32.25 O7-C2-H6-H5=-148.17 O7-H6-H5-S3= -73.85 H8-C1-C2-S3= 36.73 H8-C1-C2-H4= 1.56 S3-H4-H8-C1= -47.48 H8-C2-S3-H4= -65.17 H8-C1-C2-H5= 154.85 H8-C1-H5-S3= 9.14 H8-C2-H5-S3= -88.13 H5-C1-H8-H4= 13.15 H8-H4-S3-H5= 76.13 H8-C1-C2-H6= -85.49 H8-C1-H6-S3= 61.24 H8-C2-H6-S3= 78.61 H8-C1-H6-H4= 32.78 H8-C2-H6-H4= 61.43 H8-H4-S3-H6= 74.37 H8-C1-H5-H6= -64.15 H8-C2-H6-H5=-167.16 H8-S3-H5-H6= 64.36 H8-H4-H6-H5= -88.65 H8-O7-C1-C2= -67.47 H8-O7-C1-S3= -35.13 H8-O7-C2-S3= -6.21 H4-H8-O7-C1= 64.12 H8-O7-C2-H4= -35.42 O7-H8-H4-S3= -86.21 H8-O7-C1-H5= -67.92 H8-O7-C2-H5= 119.61 O7-H8-S3-H5= -20.08 H8-O7-C1-H6= -91.56 H8-O7-C2-H6=-115.11 H8-O7-H6-S3= 20.5 O7-H8-H4-H6= -12.12 H8-O7-H6-H5= 85.99 H9-C1-C2-S3= -62.05 H9-C1-C2-H4= -97.22 H9-C1-S3-H4=-143.31 H9-C2-S3-H4=-116.42 H9-C1-C2-H5= 56.07 H9-C1-H5-S3= -88.48 H9-C2-H5-S3= -99.19 H9-H5-S3-H4= -98.97 H9-C1-C2-H6= 175.73 H9-C1-H6-S3= -43.74 H9-C2-H6-S3= 128.08 H9-C1-H6-H4= -72.2 H9-C2-H6-H4= 110.9 H9-C1-H5-H6=-161.77 H9-C2-H6-H5=-117.68 H9-H5-H6-S3= 75.79 H9-H5-H6-H4= 76.97 H9-C1-O7-C2= 124.03 O7-H9-C2-S3= 91.72 O7-H9-C2-H4= 60.45 O7-H9-C2-H5=-161.87 O7-H9-H5-S3= 66.04 H9-C1-O7-H6= 148.12 O7-H9-C2-H6= -39.32 H9-O7-H6-S3= -67.85 H9-O7-H6-H4= -99.93 O7-H9-H5-H6= -2.56 H9-C1-H8-C2= 111.28 H9-C1-H8-S3= 88.88 H8-H9-C2-S3= 66.45 H9-C1-H8-H4= 109.99 H8-H9-C2-H4= 35.18 H9-H8-H4-S3= -20.71 H8-H9-C2-H5= 172.86 H8-H9-H5-S3= 41.92 H5-H9-H8-H4= -25.37 H8-H9-C2-H6= -64.59 H9-H8-S3-H6= 76.6 H9-H8-H4-H6= 53.38 H8-H9-H5-H6= -26.68 H9-C1-O7-H8= 56.56 H8-O7-H9-C2= -92.98 H9-O7-H8-S3= 60.32 H9-O7-H8-H4= 88.44 H8-O7-H9-H5=-100.92 H10-C1-C2-S3=-179.87 H10-C1-C2-H4= 144.96 H10-C1-S3-H4= 93.04 H10-C2-S3-H4= -91.29 H10-C1-C2-H5= -61.75 H10-C1-H5-S3= 163.49 H10-C2-H5-S3=-147.85 H10-H5-S3-H4= -64.58 H10-C1-C2-H6= 57.91 H10-C1-H6-S3=-164.38 H10-C2-H6-S3= 149.16 H10-C1-H6-H4= 167.16 H10-C2-H6-H4= 131.98 H10-H6-S3-H4=-120. H10-C1-H5-H6= 90.2 H10-C2-H6-H5= -96.6 H10-H6-H5-S3=-111.84 H10-C1-O7-C2=-119.3 O7-H10-C2-S3= 37.15 O7-H10-C2-H4= -9.7 O7-H10-C2-H5= 160.8 O7-H10-H5-S3= 5.45 H10-C1-O7-H6= -95.21 O7-H10-C2-H6= -90.6 O7-H10-H6-S3= 59.31 O7-H10-H6-H4= 29.79 O7-H10-H6-H5= 120.07 H10-C1-H8-C2=-129.14 H10-C1-H8-S3=-151.54 H10-C2-H8-S3= 163.26 H10-C1-H8-H4=-130.43 H10-C2-H8-H4=-163.79 H10-H8-H4-S3= -60.08 H8-H10-H5-S3= -2.33 H5-H10-H8-H4= 25.37 H8-H10-H6-S3= 46.53 H10-H6-H4-H8= -17.35 H8-H10-H6-H5= 107.3 H10-C1-O7-H8= 173.23 H8-O7-H10-C2= -46.68 H10-O7-H8-S3= 41.44 H10-O7-H8-H4= 69.56 H8-O7-H10-H5= -38.36 H8-O7-H10-H6= -73.75 H10-C1-H9-C2= 118.53 H9-H10-C2-S3= -34.11 H9-H10-C2-H4= -80.96 H10-C1-H9-H5= 95.26 H9-H10-C2-H5= 89.55 H10-H9-H5-S3= 123.95 H9-H10-C2-H6=-161.86 H9-H10-H6-S3= -5.63 H9-H10-H6-H4= -35.14 H10-H9-H5-H6= 55.35 H10-C1-H9-O7=-115.64 H9-H10-O7-C2= 71.21 O7-H10-H9-H5=-108.25 H9-H10-O7-H6= 98.28 H10-C1-H9-H8=-138.39 H8-H9-H10-C2= 73.88 H10-H9-H8-S3=-103.72 H10-H9-H8-H4= -93.9 H8-H9-H10-H6= 66.03 H9-H10-O7-H8= 24.52 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530946 0.000000 3 S 2.827703 1.857841 0.000000 4 H 3.381931 2.416755 1.297743 0.000000 5 H 2.165968 1.094267 2.411054 3.202132 0.000000 6 H 2.172882 1.091555 2.430506 2.432674 1.770957 7 O 1.419733 2.465905 3.251007 3.376673 3.395199 8 H 1.931043 2.670905 2.868356 2.955524 3.655340 9 H 1.099291 2.169400 3.029121 3.881786 2.493145 10 H 1.094864 2.148568 3.784821 4.267267 2.478438 6 7 8 9 10 6 H 0.000000 7 O 2.732641 0.000000 8 H 3.043713 0.926111 0.000000 9 H 3.079289 2.081021 2.312560 0.000000 10 H 2.493089 2.020625 2.795664 1.769962 0.000000 Interatomic angles: C1-C2-S3=112.7579 C1-C2-H4=116.0782 C1-S3-H4=103.8543 C2-S3-H4= 98.407 C1-C2-H5=110.0774 C1-H5-S3= 76.1021 S3-C2-H5=106.6381 H4-C2-H5=127.4411 H4-S3-H5=116.1331 C1-C2-H6=110.7868 C1-H6-S3= 75.5658 S3-C2-H6=108.1628 C1-H6-H4= 94.3298 H4-C2-H6= 77.8074 H4-S3-H6= 74.6153 C1-H5-H6= 66.1149 H5-C2-H6=108.2312 S3-H5-H6= 69.1312 H4-H6-H5= 98.002 C2-C1-O7=113.3256 S3-C1-O7= 93.9815 S3-C2-O7= 96.4972 H4-C2-O7= 87.502 H5-C1-O7=141.6067 H5-C2-O7=141.9412 H6-C1-O7= 96.7976 H6-C2-O7= 92.0774 S3-H6-O7= 77.8065 H4-H6-O7= 81.4209 H5-H6-O7= 95.4767 C2-C1-H8=100.3376 S3-C1-H8= 71.3221 S3-C2-H8= 76.256 C1-H8-H4= 84.84 H4-C2-H8= 70.8296 H4-S3-H8= 80.9076 H5-C1-H8=126.2056 H5-C2-H8=149.3807 H5-S3-H8= 87.1856 H6-C1-H8= 95.5653 H6-C2-H8= 99.2668 H6-S3-H8= 69.5542 H6-H4-H8= 67.9909 C1-O7-H8=108.9878 C2-O7-H8= 92.4515 S3-H8-O7=106.2188 H4-H8-O7=109.2976 H6-O7-H8=100.6935 C2-C1-H9=110.0517 S3-C1-H9= 89.7348 S3-C2-H9= 97.2531 H4-C2-H9=115.5424 H5-C1-H9= 93.8037 H5-C2-H9= 93.7685 S3-H5-H9= 76.2703 H6-C1-H9=138.0352 H6-C2-H9=139.1827 H6-H5-H9= 90.8433 O7-C1-H9=110.7634 C2-H9-O7= 70.8882 H5-H9-O7= 95.4246 H6-O7-H9= 78.2507 H8-C1-H9= 95.5494 C2-H9-H8= 73.0781 S3-H8-H9= 70.6311 H4-H8-H9= 94.133 H5-H9-H8= 98.9695 H8-O7-H9= 92.3731 C2-C1-H10=108.6822 S3-C1-H10=145.9491 S3-C2-H10=141.6048 H4-C2-H10=138.2882 H5-C1-H10= 93.0519 H5-C2-H10= 94.0107 S3-H5-H10=101.4331 H6-C1-H10= 93.5589 H6-C2-H10= 94.9858 S3-H6-H10=100.4688 H4-H6-H10=120.0616 H6-H5-H10= 69.5754 O7-C1-H10=106.2234 C2-H10-O7= 72.4475 H5-H10-O7= 97.468 H6-H10-O7= 73.6803 H8-C1-H10=133.0793 H8-C2-H10= 69.9527 S3-H8-H10= 83.8494 H4-H8-H10= 95.7607 H5-H10-H8= 87.5314 H6-H10-H8= 70.0027 H8-O7-H10=140.1932 H9-C1-H10=107.5438 C2-H10-H9= 66.4177 H5-H10-H9= 69.5898 H6-H10-H9= 90.8684 O7-H10-H9= 66.2128 H8-H9-H10= 85.3408 Dihedral angles: H4-S3-C2-C1=-103.2 H5-C2-S3-C1=-120.92 H4-S3-H5-C1= -85.27 H5-C2-S3-H4= 135.88 H6-C2-S3-C1= 122.86 H4-S3-H6-C1=-125.5 H6-C2-S3-H4= 19.67 H6-C2-H5-C1=-121.21 H6-H5-S3-C1= 69.39 H6-C2-H5-S3= 116.17 H4-H6-H5-C1= 91.16 H6-H5-S3-H4= -15.88 O7-C1-C2-S3= 63.81 O7-C1-C2-H4= 28.65 O7-C1-S3-H4= -41.58 O7-C2-S3-H4= -74.68 O7-C1-C2-H5=-177.25 O7-C1-H5-S3= 43.9 O7-C2-H5-S3=-124.98 O7-C1-C2-H6= -57.58 O7-C1-H6-S3= 90.27 O7-C2-H6-S3= 97.53 O7-C1-H6-H4= 65.44 O7-C2-H6-H4= 86.99 O7-H6-S3-H4= -93.64 O7-C1-H5-H6= -29.14 O7-C2-H6-H5=-147.3 O7-H6-H5-S3= -74.47 H8-C1-C2-S3= 39.03 H8-C1-C2-H4= 3.87 H8-C1-S3-H4= -56.42 H8-C2-S3-H4= -75.74 H8-C1-C2-H5= 157.97 H8-C1-H5-S3= 12.62 H8-C2-H5-S3= -91.04 H5-C1-H8-H4= 9.89 H8-C1-C2-H6= -82.36 H8-C1-H6-S3= 63.17 H8-C2-H6-S3= 78.47 H8-C1-H6-H4= 38.34 H8-C2-H6-H4= 67.94 H8-S3-H6-H4= 85.85 H8-C1-H5-H6= -60.41 H8-C2-H6-H5=-166.36 H8-S3-H5-H6= 62.56 H8-H4-H6-H5= -91.83 H8-O7-C1-C2= -65.38 H8-O7-C1-S3= -32.36 H8-O7-C2-S3= -2.98 H4-H8-O7-C1= 60.06 H8-O7-C2-H4= -33.83 O7-H8-S3-H4= 100.91 H8-O7-C1-H5= -67.48 H8-O7-C2-H5= 124.82 O7-H8-S3-H5= -16.12 H8-O7-C1-H6= -88.92 H8-O7-C2-H6=-111.53 H8-O7-H6-S3= 23.61 H8-O7-H6-H4= -7.67 H8-O7-H6-H5= 89.63 H9-C1-C2-S3= -60.83 H9-C1-C2-H4= -95.98 H9-C1-S3-H4=-152.37 H9-C2-S3-H4=-127.97 H9-C1-C2-H5= 58.11 H9-C1-H5-S3= -87.09 H9-C2-H5-S3= -98.73 H9-H5-S3-H4=-112.16 H9-C1-C2-H6= 177.78 H9-C1-H6-S3= -41.53 H9-C2-H6-S3= 125.67 H9-C1-H6-H4= -66.36 H9-C2-H6-H4= 115.13 H9-C1-H5-H6=-160.13 H9-C2-H6-H5=-119.16 H9-H5-H6-S3= 74.95 H9-H5-H6-H4= 82.56 H9-C1-O7-C2= 124.25 O7-H9-C2-S3= 92.68 O7-H9-C2-H4= 65.02 O7-H9-C2-H5=-160.01 O7-H9-H5-S3= 67.63 H9-C1-O7-H6= 147.78 O7-H9-C2-H6= -36.23 H9-O7-H6-S3= -66.61 H9-O7-H6-H4= -97.88 O7-H9-H5-H6= -0.63 H9-C1-H8-C2= 111.59 H9-C1-H8-S3= 87.84 H8-H9-C2-S3= 67.96 H9-C1-H8-H4= 108.73 H8-H9-C2-H4= 40.31 H9-H8-S3-H4= 155.07 H8-H9-C2-H5= 175.28 H8-H9-H5-S3= 44.12 H5-H9-H8-H4= -26.5 H8-H9-C2-H6= -60.95 H9-H8-S3-H6= 78.2 H9-H8-H4-H6= 56.04 H8-H9-H5-H6= -24.14 H9-C1-O7-H8= 58.86 H8-O7-H9-C2= -91.36 H9-O7-H8-S3= 58.28 H9-O7-H8-H4= 85.09 H8-O7-H9-H5=-100.01 H10-C1-C2-S3=-178.36 H10-C1-C2-H4= 146.49 H10-C1-S3-H4= 85.52 H10-C2-S3-H4=-104.48 H10-C1-C2-H5= -59.41 H10-C1-H5-S3= 165.08 H10-C2-H5-S3=-147.24 H10-H5-S3-H4= -78.61 H10-C1-C2-H6= 60.26 H10-C1-H6-S3=-162.92 H10-C2-H6-S3= 148.94 H10-C1-H6-H4= 172.25 H10-C2-H6-H4= 138.4 H10-H6-S3-H4=-133.03 H10-C1-H5-H6= 92.05 H10-C2-H6-H5= -95.89 H10-H5-H6-S3= 111.61 H10-H5-H6-H4= 119.22 H10-C1-O7-C2=-119.26 O7-H10-C2-S3= 39.2 O7-H10-C2-H4= -11.43 O7-H10-C2-H5= 162.61 O7-H10-H5-S3= 7.35 H10-C1-O7-H6= -95.73 O7-H10-C2-H6= -88.67 O7-H10-H6-S3= 60.91 O7-H10-H6-H4= 35.16 O7-H10-H5-H6= -55.06 H10-C1-H8-C2=-128.05 H10-C1-H8-S3=-151.8 H10-C2-H8-S3= 161.47 H10-C1-H8-H4=-130.91 H10-C2-H8-H4=-165.5 H10-H8-S3-H4= 117.18 H8-H10-H5-S3= 0.18 H5-H10-H8-H4= 22.66 H8-H10-H6-S3= 48.62 H8-H10-H6-H4= 22.87 H8-H10-H5-H6= -62.23 H10-C1-O7-H8= 175.36 H8-O7-H10-C2= -43.65 H10-O7-H8-S3= 37.02 H10-O7-H8-H4= 63.83 H8-O7-H10-H5= -36.01 H8-O7-H10-H6= -70.67 H10-C1-H9-C2= 118.23 H9-H10-C2-S3= -31.93 H9-H10-C2-H4= -82.55 H10-C1-H9-H5= 94.41 H9-H10-C2-H5= 91.48 H9-H10-H5-S3= -53.78 H9-H10-C2-H6=-159.8 H9-H10-H6-S3= -3.95 H9-H10-H6-H4= -29.7 H9-H10-H5-H6=-116.19 H10-C1-H9-O7=-115.67 H9-H10-O7-C2= 71.39 H9-H10-O7-H6= 98.41 H10-C1-H9-H8=-138.63 H8-H9-H10-C2= 73.5 H10-H9-H8-S3=-104.61 H10-H9-H8-H4= -94.05 H8-H9-H10-H5= 101.52 H8-H9-H10-H6= 64.83 H9-H10-O7-H8= 27.74 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.2725 Y= 0.8351 Z= 0.0158 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.2814 Y= 0.8093 Z= 0.0594 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.3964 Y= 0.8897 Z= 0.2056 ================================================== 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. 5 7 7 8.638 -136.428 2099.510 8 15 21 -0.600 5.078 48.062 8 13 22 0.560 -2.005 1.437 11 19 19 13.903 -33.724 1.880 11 13 24 -1.103 -4.760 5.968 12 14 23 -4.442 14.320 7.496 14 17 23 7.487 -15.521 2.160 15 17 23 -2.118 -8.649 9.202 21 23 23 60.133 118.226 3.510 21 22 24 -9.094 -16.999 1.735 10 Active Fermi resonances over 10 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 95.17984 -28.323 3 3 4 4 23.74014 -71.049 9 9 10 10 51.53815 -17.715 23 23 24 24 73.41547 -103.250 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 2 4 59.45999 -22.193 3 5 65.99820 39.059 3 4 11.87007 -29.383 4 5 54.12813 41.647 9 10 25.76907 -39.458 10 11 75.48460 23.367 11 12 75.18514 -17.645 12 13 52.12519 16.350 14 15 9.60534 -10.592 20 21 77.91398 -57.946 23 24 36.70774 -439.361 11 Active 1-1 Darling-Dennison resonances over 11 ================================================== 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 0.313528D-05 0.000000D+00 3 0.221892D-04 0.707893D-03 0.000000D+00 4 0.580554D-05 0.892979D-03 0.896482D-05 0.000000D+00 5 0.342820D-04 0.225570D-04 0.749481D-03 0.396833D-03 0.000000D+00 6 0.144294D-05 0.358111D-05 0.603133D-05 0.130717D-04 0.000000D+00 7 0.284945D-03 0.224178D-01 0.359513D+00 0.161372D+00 0.149484D+00 8 0.478588D-02 0.889043D+00 0.495248D-01 0.130831D-01 0.592451D-03 9 0.783172D-01 0.891079D-02 0.122985D+00 0.676488D-01 0.877595D-01 10 0.181950D+00 0.664306D-02 0.674301D-02 0.236571D-01 0.410811D+00 11 0.390881D-01 0.189989D+00 0.753805D-01 0.196806D-01 0.256508D-01 12 0.255548D-01 0.514334D-01 0.427224D-01 0.118702D+00 0.293410D-01 13 0.158347D+00 0.750838D-01 0.301630D-01 0.492021D-01 0.153481D+00 14 0.197801D-01 0.235899D-01 0.146876D-01 0.932180D-01 0.302008D-02 15 0.481592D-01 0.209035D-01 0.128744D-01 0.175833D+00 0.110911D+00 16 0.833667D-01 0.199961D-01 0.472144D-01 0.294504D-01 0.236338D+00 17 0.405224D-02 0.102126D-01 0.414610D-01 0.459782D-01 0.978169D-02 18 0.171843D-01 0.354494D-01 0.269530D+00 0.427635D+00 0.203071D-01 19 0.760929D-02 0.545713D-02 0.252240D-01 0.790624D-02 0.550130D-01 20 0.613203D-01 0.173490D-01 0.182176D+00 0.222143D+00 0.272569D-01 21 0.152279D+01 0.466932D-03 0.951832D-03 0.125604D-01 0.141301D-01 22 0.770406D-01 0.165321D-01 0.303768D-01 0.216995D+00 0.238385D+00 23 0.505766D+00 0.582213D-02 0.206563D-01 0.224921D+00 0.486700D-01 24 0.128472D+00 0.531806D-02 0.139420D-01 0.102251D+00 0.198697D+00 6 7 8 9 10 6 0.000000D+00 7 0.300348D-04 0.000000D+00 8 0.252071D-03 0.121495D-02 0.000000D+00 9 0.417450D-04 0.185530D+00 0.240976D-02 0.000000D+00 10 0.191027D-04 0.449301D-01 0.232747D-02 0.878872D-02 0.000000D+00 11 0.160646D-02 0.257435D-01 0.974388D-01 0.671242D-02 0.154623D-01 12 0.229250D-01 0.170404D-01 0.604984D-01 0.732319D-02 0.724531D-02 13 0.339659D-02 0.588115D-01 0.249768D-01 0.151551D-02 0.670456D-02 14 0.461408D-01 0.302401D-02 0.129299D-01 0.803610D-02 0.157880D-01 15 0.105053D+00 0.264236D-02 0.588310D-02 0.268880D-01 0.868767D-03 16 0.929646D-01 0.276847D-02 0.103183D-01 0.496966D-01 0.357398D-01 17 0.156007D+00 0.391223D-02 0.141920D-01 0.394036D-02 0.151587D-01 18 0.270391D+00 0.178042D-02 0.822405D-02 0.380618D-02 0.153798D-01 19 0.114778D-01 0.658773D-02 0.253476D-02 0.437602D-02 0.171992D-01 20 0.239166D-03 0.298863D-02 0.196833D-02 0.162790D-01 0.157752D-01 21 0.220799D+00 0.258274D-03 0.604827D-02 0.767280D-01 0.167737D+00 22 0.149024D+00 0.433975D-02 0.759641D-02 0.605302D-01 0.773213D-01 23 0.257033D+01 0.221139D-02 0.226273D-02 0.521993D-01 0.656445D-01 24 0.139591D+01 0.539069D-02 0.341698D-02 0.214923D-01 0.366133D-02 11 12 13 14 15 11 0.000000D+00 12 0.107308D-01 0.000000D+00 13 0.576858D-02 0.170917D-01 0.000000D+00 14 0.246902D-01 0.395919D-01 0.385621D-02 0.000000D+00 15 0.241151D-01 0.158201D-01 0.788884D-01 0.784444D-01 0.000000D+00 16 0.119919D-01 0.862043D-02 0.216895D-01 0.252524D-01 0.618853D-01 17 0.339864D-02 0.123957D-01 0.155050D-02 0.357139D-01 0.428874D-02 18 0.316001D-01 0.551545D-01 0.606565D-02 0.263786D-02 0.196464D-01 19 0.634616D-02 0.817638D-02 0.287150D-01 0.132565D-01 0.684131D-01 20 0.137614D-01 0.549451D-01 0.175649D-01 0.127285D+00 0.816664D-01 21 0.451341D-01 0.327802D-01 0.165557D+00 0.358462D-01 0.361912D-01 22 0.770591D-03 0.146904D-01 0.514698D-01 0.285904D+00 0.738384D-01 23 0.116134D-01 0.112065D-01 0.730294D-01 0.739263D-01 0.354655D-01 24 0.104647D-01 0.373394D-01 0.721813D-01 0.286949D+00 0.158615D+00 16 17 18 19 20 16 0.000000D+00 17 0.119227D-01 0.000000D+00 18 0.125003D-02 0.115550D-01 0.000000D+00 19 0.253125D-01 0.420004D-01 0.207052D-01 0.000000D+00 20 0.202670D-01 0.644705D-02 0.747416D-02 0.270003D-01 0.000000D+00 21 0.520086D-01 0.224378D-01 0.164776D-01 0.238054D-02 0.854403D-02 22 0.864690D-01 0.528117D-01 0.706071D-02 0.854663D-01 0.303259D-01 23 0.794401D-01 0.161102D+00 0.147903D+00 0.119409D+00 0.293189D-01 24 0.499712D-01 0.138131D+00 0.294208D-01 0.111560D+00 0.105401D+00 21 22 23 24 21 0.000000D+00 22 0.856645D-03 0.000000D+00 23 0.177549D-02 0.105602D-01 0.000000D+00 24 0.110902D-01 0.381508D-01 0.121506D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.190288D+03 2 0.183883D+01 -0.760409D+02 3 -0.119496D+01 -0.563174D+02 -0.622347D+02 4 0.378140D+00 -0.159766D+03 -0.149244D+03 -0.420040D+02 5 -0.431759D+01 -0.781219D+01 -0.617124D+02 -0.309203D+02 -0.106392D+03 6 0.879201D+00 -0.619878D+00 -0.502106D+00 -0.768173D+00 0.142861D+00 7 0.824447D+00 0.367401D+00 0.347539D+02 0.145606D+02 0.231464D+02 8 0.196596D+01 0.414242D+02 0.152068D+02 0.364574D+02 0.786077D+00 9 0.285060D+02 0.156379D+01 0.415245D+02 0.174452D+02 0.545015D+02 10 0.508394D+02 0.489410D+01 0.688393D+01 0.482590D+01 0.584080D+02 11 0.975925D+01 0.505439D+02 0.219832D+02 0.408645D+02 0.517225D+01 12 0.498113D+01 0.312864D+02 0.251142D+02 0.372546D+02 0.253005D+01 13 0.521271D+02 0.244174D+02 0.232382D+02 0.182200D+02 0.191939D+02 14 0.920348D+01 0.107238D+02 0.524843D+01 0.681611D+01 0.385132D+01 15 0.211099D+02 0.110222D+02 0.128186D+02 0.113225D+02 0.115741D+02 16 0.273642D+02 0.954718D+01 0.220728D+02 0.122605D+02 0.349850D+02 17 0.226239D+00 0.113593D+02 0.655466D+01 0.109238D+02 0.224851D+01 18 0.851116D+01 0.485787D+02 0.178176D+02 0.362069D+02 0.793879D+01 19 0.227322D+01 0.309306D+01 0.110116D+02 0.584179D+01 0.120587D+02 20 0.191030D+02 0.322548D+02 0.147604D+02 0.254532D+02 0.945813D+01 21 0.694087D+03 -0.193086D+01 -0.124915D+01 -0.120463D+01 0.108970D+02 22 0.255267D+02 0.202467D+02 0.296684D+02 0.229907D+02 0.363543D+02 23 0.171968D+03 0.236582D+02 0.131754D+02 0.177483D+02 0.296446D+01 24 0.104546D+03 0.770682D+01 0.217031D+02 0.130273D+02 0.228763D+02 6 7 8 9 10 6 -0.104138D+03 7 -0.165795D+00 -0.473242D+01 8 -0.394046D+00 -0.510025D+00 -0.983197D+01 9 -0.312571D-01 -0.584528D+01 -0.110018D+01 -0.131303D+02 10 0.123360D+00 -0.559523D+01 -0.179398D+01 -0.228447D+02 -0.108980D+02 11 0.311542D+00 -0.198353D+01 -0.509712D+01 -0.817892D+01 -0.577604D+01 12 0.230583D+01 -0.196222D+01 -0.467658D+01 -0.514212D+01 -0.625791D+01 13 0.198618D+00 -0.256278D+01 -0.279865D+01 -0.228209D+02 -0.221353D+02 14 0.497247D+01 -0.237457D+01 -0.387822D+01 -0.652335D+01 -0.821058D+01 15 0.107903D+02 -0.799971D+01 -0.798935D+01 -0.822512D+01 -0.825457D+01 16 0.124660D+02 -0.190799D+02 -0.136627D+01 -0.899675D+01 -0.102222D+02 17 0.226511D+02 -0.770774D+00 -0.440057D+01 -0.349652D+01 -0.250900D+01 18 0.453512D+02 -0.291357D+01 -0.298581D+02 -0.198210D+01 -0.201145D+01 19 0.279267D+01 -0.554755D+01 -0.548019D+00 -0.297273D+01 -0.143099D+01 20 -0.187030D+00 -0.329859D+01 -0.171972D+02 -0.311445D+01 -0.235251D+01 21 0.300476D+02 -0.247712D+01 -0.274600D+01 -0.239343D+02 -0.374171D+02 22 0.181625D+02 -0.157037D+02 -0.901298D+01 -0.542256D+01 -0.464857D+01 23 0.455863D+03 -0.154195D+01 -0.835900D+01 -0.415740D+01 -0.166919D+02 24 0.186049D+03 -0.109149D+02 -0.404788D+01 -0.910984D+01 -0.126715D+02 11 12 13 14 15 11 -0.981899D+01 12 -0.247579D+02 -0.925835D+01 13 -0.188012D+02 -0.796498D+01 -0.774236D+01 14 -0.558706D+01 -0.480949D+01 -0.103811D+02 -0.858247D+01 15 -0.513455D+01 -0.414058D+01 -0.921926D+01 -0.701898D+01 -0.386299D+01 16 -0.782621D+01 -0.616114D+01 -0.113345D+02 -0.397519D+01 -0.114237D+02 17 -0.638048D+01 -0.954442D+01 -0.410000D+01 -0.931392D+01 -0.875920D+01 18 -0.939933D+01 -0.745286D+01 -0.525784D+01 -0.734259D+01 -0.139568D+02 19 -0.512336D+01 -0.403715D+01 -0.308042D+01 -0.134087D+01 -0.295665D+01 20 -0.599025D+01 -0.649955D+01 -0.385457D+01 -0.125984D+01 -0.515987D+01 21 -0.620606D+01 -0.217738D+01 -0.438035D+02 -0.105668D+02 -0.192313D+02 22 -0.474639D+01 -0.360499D+01 -0.495923D+01 0.563552D+00 -0.616314D+01 23 -0.869235D+01 -0.988209D+01 -0.116013D+02 -0.796699D+01 -0.102564D+02 24 -0.421210D+01 -0.327491D+01 -0.152753D+02 0.205314D+01 -0.151312D+02 16 17 18 19 20 16 -0.547929D+01 17 -0.657163D+01 -0.411866D+01 18 -0.895689D+01 -0.132395D+02 -0.137071D+02 19 -0.906027D+01 -0.356281D+01 -0.725816D+01 -0.576527D+01 20 -0.395941D+01 -0.499582D+01 -0.183456D+02 -0.264502D+01 -0.470260D+01 21 -0.241528D+02 -0.982407D+00 -0.224470D+02 -0.493721D+01 -0.509468D+02 22 -0.170823D+02 -0.452966D+01 -0.143758D+02 -0.505969D+01 -0.122157D+02 23 -0.274970D+02 -0.331709D+02 -0.512480D+02 -0.524793D+01 -0.225316D+02 24 -0.201033D+02 -0.108326D+02 -0.288631D+02 -0.926325D+00 -0.118844D+02 21 22 23 24 21 -0.487703D+03 22 -0.672516D+02 -0.822266D+01 23 -0.580852D+03 -0.845654D+02 -0.449460D+03 24 -0.258228D+03 -0.445238D+02 -0.672006D+03 -0.839348D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.988275D+02 2 0.319467D-01 0.401381D+02 3 0.150321D+00 0.309793D+02 0.333886D+02 4 0.788571D-01 0.866490D+02 0.797874D+02 0.225742D+02 5 0.143079D+00 0.393445D+01 0.337955D+02 0.169360D+02 0.553726D+02 6 0.410067D-01 0.111479D+00 0.244060D-01 0.590119D-01 0.641736D-02 7 -0.582260D+00 -0.142931D+01 -0.422333D+02 -0.177963D+02 -0.504313D+02 8 -0.158223D+01 -0.623245D+02 -0.163357D+02 -0.368180D+02 -0.965117D+00 9 -0.286690D+02 -0.226905D+01 -0.444178D+02 -0.190221D+02 -0.368242D+02 10 -0.592429D+02 -0.561393D+01 -0.807052D+01 -0.563299D+01 -0.544456D+02 11 -0.129163D+02 -0.554696D+02 -0.235215D+02 -0.379934D+02 -0.586619D+01 12 -0.868771D+01 -0.348830D+02 -0.268598D+02 -0.411756D+02 -0.411621D+01 13 -0.570070D+02 -0.269529D+02 -0.237732D+02 -0.187306D+02 -0.226405D+02 14 -0.894988D+01 -0.117637D+02 -0.431358D+01 -0.745080D+01 -0.119115D+01 15 -0.189569D+02 -0.132564D+02 -0.128518D+02 -0.126046D+02 -0.119613D+02 16 -0.302674D+02 -0.953333D+01 -0.251908D+02 -0.134411D+02 -0.370775D+02 17 -0.196001D+01 -0.106787D+02 -0.675294D+01 -0.115911D+02 -0.256774D+01 18 -0.431777D+01 -0.520785D+02 -0.194123D+02 -0.394016D+02 -0.598271D+01 19 -0.205214D+01 -0.163510D+01 -0.117286D+02 -0.573074D+01 -0.116117D+02 20 -0.177445D+02 -0.327138D+02 -0.150091D+02 -0.260327D+02 -0.815373D+01 21 -0.666022D+03 -0.102687D+01 -0.372237D+01 -0.211831D+01 -0.173644D+01 22 -0.250749D+02 -0.199363D+02 -0.295029D+02 -0.227995D+02 -0.364428D+02 23 -0.184063D+03 -0.184088D+02 -0.125548D+02 -0.157370D+02 -0.881635D+01 24 -0.107843D+03 -0.708338D+01 -0.220372D+02 -0.130412D+02 -0.229032D+02 6 7 8 9 10 6 0.484245D+02 7 -0.501266D-01 0.114439D+01 8 -0.319378D+00 -0.368447D+00 0.130532D+01 9 -0.222342D-01 0.335206D+01 -0.741708D-01 0.409943D+01 10 0.000000D+00 0.137215D+01 0.310768D+00 0.966333D+01 0.429777D+01 11 -0.426793D+00 0.324495D+00 0.409718D+01 0.354158D+01 0.268805D+01 12 -0.303778D+01 0.509699D+00 0.298107D+01 0.341872D+01 0.215567D+01 13 -0.557608D+00 0.133654D+01 0.165521D+01 0.138910D+02 0.149993D+02 14 -0.618737D+01 0.180633D+00 0.175914D+01 0.843133D+00 0.176131D+01 15 -0.147300D+02 0.394751D+01 0.408812D+01 0.369268D+01 0.474947D+01 16 -0.145411D+02 0.131497D+02 0.103969D+01 0.849909D+01 0.943329D+01 17 -0.256618D+02 -0.568300D+00 0.313891D+01 0.131175D+01 0.125536D+01 18 -0.506575D+02 0.162271D+01 0.227483D+02 0.114291D+01 0.199474D+01 19 -0.324228D+01 0.439603D+01 -0.752961D+00 0.328109D+01 0.104378D+01 20 -0.910423D-01 0.225670D+01 0.165452D+02 0.166883D+01 0.286239D+01 21 -0.329769D+02 0.118491D+01 0.212410D+01 0.181475D+02 0.376139D+02 22 -0.186944D+02 0.158345D+02 0.913052D+01 0.534733D+01 0.435307D+01 23 -0.471458D+03 0.392996D+01 0.110028D+02 0.683214D+01 0.131382D+02 24 -0.194344D+03 0.996125D+01 0.398201D+01 0.935992D+01 0.120479D+02 11 12 13 14 15 11 0.526633D+01 12 0.152600D+02 0.600340D+01 13 0.127522D+02 0.623802D+01 0.556050D+01 14 0.307196D+01 0.222055D+01 0.471472D+01 0.413889D+01 15 0.340413D+01 0.288241D+01 0.654995D+01 0.363913D+01 0.144744D+01 16 0.513647D+01 0.283650D+01 0.131184D+02 0.290408D+01 0.759636D+01 17 0.328892D+01 0.732337D+01 0.254714D+01 0.535513D+01 0.563935D+01 18 0.109093D+02 0.917082D+01 0.505764D+01 0.602410D+01 0.100488D+02 19 0.252126D+01 0.102058D+01 0.259807D+01 0.211770D+00 0.768234D+00 20 0.582666D+01 0.566489D+01 0.362792D+01 -0.108121D+01 0.374692D+01 21 0.918470D+01 0.777856D+01 0.474428D+02 0.943670D+01 0.192026D+02 22 0.406742D+01 0.362444D+01 0.541263D+01 -0.889769D+00 0.543457D+01 23 0.599166D+01 0.264949D+01 0.160808D+02 0.460006D+01 0.156119D+02 24 0.367878D+01 0.307726D+01 0.149029D+02 -0.357995D+01 0.124256D+02 16 17 18 19 20 16 0.486008D+01 17 0.301114D+01 0.261624D+01 18 0.990513D+01 0.130141D+02 0.133917D+02 19 0.730453D+01 0.719755D+00 0.191593D+01 0.330835D+01 20 0.510468D+01 0.408714D+01 0.186766D+02 0.208209D+01 0.481186D+01 21 0.299479D+02 0.399048D+01 0.138189D+02 0.427315D+01 0.451804D+02 22 0.165964D+02 0.197596D+01 0.141157D+02 0.606153D+01 0.147554D+02 23 0.245285D+02 0.233475D+02 0.684147D+02 0.629745D+01 0.236295D+02 24 0.221831D+02 0.885631D+01 0.276164D+02 0.180367D+01 0.103744D+02 21 22 23 24 21 0.463514D+03 22 0.699560D+02 0.763464D+01 23 0.601099D+03 0.787985D+02 0.370110D+03 24 0.259664D+03 0.412744D+02 0.573315D+03 0.770556D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.914608D+02 2 0.187078D+01 -0.359028D+02 3 -0.104461D+01 -0.253374D+02 -0.288461D+02 4 0.457002D+00 -0.731157D+02 -0.694562D+02 -0.194298D+02 5 -0.417448D+01 -0.387772D+01 -0.279162D+02 -0.139839D+02 -0.510191D+02 6 0.920209D+00 -0.508395D+00 -0.477694D+00 -0.709148D+00 0.149278D+00 7 0.242472D+00 -0.103949D+01 -0.711986D+01 -0.307433D+01 -0.271354D+02 8 0.388519D+00 -0.200112D+02 -0.107935D+01 -0.347439D+00 -0.178447D+00 9 -0.846437D-01 -0.696348D+00 -0.277039D+01 -0.150933D+01 0.177651D+02 10 -0.822158D+01 -0.713188D+00 -0.117985D+01 -0.783427D+00 0.437317D+01 11 -0.311795D+01 -0.473570D+01 -0.146294D+01 0.289074D+01 -0.668290D+00 12 -0.368103D+01 -0.354515D+01 -0.170283D+01 -0.380223D+01 -0.155682D+01 13 -0.472162D+01 -0.246041D+01 -0.504872D+00 -0.461391D+00 -0.329318D+01 14 0.273379D+00 -0.101626D+01 0.949538D+00 -0.541466D+00 0.266319D+01 15 0.220110D+01 -0.221334D+01 -0.203635D-01 -0.110628D+01 -0.276305D+00 16 -0.281985D+01 0.338370D-01 -0.307085D+01 -0.115110D+01 -0.185611D+01 17 -0.172972D+01 0.690866D+00 -0.156825D+00 -0.621274D+00 -0.309445D+00 18 0.421057D+01 -0.346430D+01 -0.132516D+01 -0.276715D+01 0.197639D+01 19 0.228692D+00 0.146342D+01 -0.691795D+00 0.118959D+00 0.502017D+00 20 0.141983D+01 -0.441573D+00 -0.664738D-01 -0.357403D+00 0.133166D+01 21 0.295881D+02 -0.295727D+01 -0.497057D+01 -0.331038D+01 0.917470D+01 22 0.528922D+00 0.326913D+00 0.195804D+00 0.408217D+00 0.149897D+00 23 -0.115899D+02 0.525526D+01 0.641339D+00 0.223615D+01 -0.580322D+01 24 -0.316875D+01 0.628756D+00 -0.320192D+00 0.883870D-01 0.171788D+00 6 7 8 9 10 6 -0.557131D+02 7 -0.215891D+00 -0.358803D+01 8 -0.713172D+00 -0.877257D+00 -0.852665D+01 9 -0.534496D-01 -0.230769D+01 -0.117194D+01 -0.903086D+01 10 0.123379D+00 -0.417815D+01 -0.148089D+01 -0.131726D+02 -0.660023D+01 11 -0.113645D+00 -0.163329D+01 -0.902495D+00 -0.463062D+01 -0.307253D+01 12 -0.709023D+00 -0.143549D+01 -0.163502D+01 -0.171608D+01 -0.409499D+01 13 -0.355593D+00 -0.116743D+01 -0.111846D+01 -0.892838D+01 -0.712932D+01 14 -0.116875D+01 -0.219091D+01 -0.210615D+01 -0.567219D+01 -0.643348D+01 15 -0.383467D+01 -0.404956D+01 -0.389534D+01 -0.450555D+01 -0.350422D+01 16 -0.198211D+01 -0.592740D+01 -0.316264D+00 -0.447967D+00 -0.753219D+00 17 -0.285472D+01 -0.133516D+01 -0.124746D+01 -0.218083D+01 -0.123848D+01 18 -0.503595D+01 -0.128908D+01 -0.710157D+01 -0.835388D+00 -0.133288D-02 19 -0.438134D+00 -0.114493D+01 -0.129845D+01 0.312732D+00 -0.370013D+00 20 -0.277833D+00 -0.103890D+01 -0.650001D+00 -0.142934D+01 0.525654D+00 21 -0.270855D+01 -0.129195D+01 -0.615853D+00 -0.571005D+01 0.364582D+00 22 -0.382936D+00 0.135179D+00 0.125131D+00 -0.147012D-01 -0.218180D+00 23 -0.130252D+02 0.239021D+01 0.264608D+01 0.272694D+01 -0.348800D+01 24 -0.689916D+01 -0.948289D+00 -0.624587D-01 0.271577D+00 -0.619944D+00 11 12 13 14 15 11 -0.455266D+01 12 -0.948724D+01 -0.325495D+01 13 -0.604327D+01 -0.170986D+01 -0.218186D+01 14 -0.249041D+01 -0.254935D+01 -0.566252D+01 -0.444358D+01 15 -0.170631D+01 -0.124235D+01 -0.259042D+01 -0.330140D+01 -0.241555D+01 16 -0.267775D+01 -0.331603D+01 0.180556D+01 -0.104586D+01 -0.376550D+01 17 -0.308816D+01 -0.220866D+01 -0.155132D+01 -0.392307D+01 -0.311556D+01 18 0.154155D+01 0.177312D+01 -0.194135D+00 -0.131585D+01 -0.388837D+01 19 -0.259575D+01 -0.300840D+01 -0.453629D+00 -0.111584D+01 -0.212000D+01 20 -0.149824D+00 -0.779714D+00 -0.209087D+00 -0.221377D+01 -0.133128D+01 21 0.302377D+01 0.563396D+01 0.380482D+01 -0.109423D+01 0.743216D-02 22 -0.678207D+00 0.341346D-01 0.504865D+00 -0.403129D-01 -0.654734D+00 23 -0.268908D+01 -0.722140D+01 0.455254D+01 -0.329301D+01 0.539104D+01 24 -0.522862D+00 -0.160307D+00 -0.300167D+00 -0.123986D+01 -0.254696D+01 16 17 18 19 20 16 -0.619214D+00 17 -0.354856D+01 -0.150242D+01 18 0.949486D+00 -0.213859D+00 -0.315371D+00 19 -0.173043D+01 -0.280106D+01 -0.532153D+01 -0.245692D+01 20 0.116553D+01 -0.902241D+00 0.338518D+00 -0.535928D+00 0.109267D+00 21 0.584713D+01 0.303051D+01 -0.861162D+01 -0.661682D+00 -0.575791D+01 22 -0.399397D+00 -0.250089D+01 -0.253037D+00 0.108731D+01 0.256995D+01 23 -0.288913D+01 -0.966229D+01 0.173146D+02 0.116894D+01 0.112724D+01 24 0.212978D+01 -0.183819D+01 -0.121725D+01 0.988900D+00 -0.140458D+01 21 22 23 24 21 -0.241887D+02 22 0.270525D+01 -0.588022D+00 23 0.202492D+02 -0.575631D+01 -0.793498D+02 24 0.144711D+01 -0.321123D+01 -0.986790D+02 -0.687914D+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 WARNING: Ignored excessive variational term between states: |24(1)> and |23(1)> WARNING: Ignored excessive variational term between states: |24(2)> and |23(2)> -- -- -- -- -- -- 1-2 | 21(1) | | 23(2) | 0.36559D+03 | 0.29556D+02 | -0.24425D+03 -- -- -- -- -- -- 1-2 | 21(1) | | 22(1) 24(1) | 0.36559D+03 | -0.60101D+01 | 0.31995D+03 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.36559D+03 | -0.28973D+02 | 0.46398D+03 -- -- -- -- -- -- 1-2 | 15(1) | | 17(1) 23(1) | 0.10395D+04 | -0.30580D+01 | 0.82526D+03 -- -- -- -- -- -- 1-1 | 15(1) | | 14(1) | 0.10395D+04 | -0.52962D+01 | 0.10438D+04 -- -- -- -- -- -- 1-2 | 14(1) | | 17(1) 23(1) | 0.10438D+04 | -0.54875D+01 | 0.82526D+03 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.11601D+04 | 0.81748D+01 | 0.12051D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 14(1) 23(1) | 0.12051D+04 | 0.50627D+01 | 0.99774D+03 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.12051D+04 | -0.88225D+01 | 0.12792D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 19(2) | 0.12792D+04 | -0.84309D+01 | 0.12638D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 13(1) 24(1) | 0.12792D+04 | -0.16828D+01 | 0.12157D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12792D+04 | 0.11684D+02 | 0.13455D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.13455D+04 | -0.19729D+02 | 0.13756D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.26778D+04 | -0.88577D+01 | 0.27332D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 15(1) 21(1) | 0.14163D+04 | 0.17954D+01 | 0.14051D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 13(1) 22(1) | 0.14163D+04 | -0.70888D+00 | 0.14278D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28734D+04 | -0.34107D+02 | 0.29050D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.28734D+04 | 0.20823D+02 | 0.29317D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.28734D+04 | 0.19530D+02 | 0.29357D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29317D+04 | -0.14692D+02 | 0.29357D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29317D+04 | -0.11096D+02 | 0.29757D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58245D+04 | -0.35525D+02 | 0.58137D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58137D+04 | -0.14162D+02 | 0.58796D+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 |15(1)> has overlap of 69.4% with state 10 State |14(1)> has overlap of 69.5% with state 11 State |11(1)> has overlap of 78.7% with state 14 State |10(1)> has overlap of 76.2% with state 15 State |9(1)> has overlap of 79.3% with state 16 State |5(1)> has overlap of 68.8% with state 20 State |3(1)> has overlap of 71.0% with state 22 State |7(2)> has overlap of 52.0% with state 195 State |4(2)> has overlap of 56.6% with state 255 State |3(2)> has overlap of 58.1% with state 277 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |4(1)> has overlap of 38.5% with state 21 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2975.696 2978.802 3(1) 2935.707 2947.253 4(1) 2931.664 2940.147 5(1) 2873.421 2843.593 8(1) 1416.257 1416.495 9(1) 1375.640 1385.652 10(1) 1345.479 1337.638 11(1) 1279.218 1281.904 12(1) 1205.073 1205.571 13(1) 1160.061 1158.607 14(1) 1043.812 1047.409 15(1) 1039.493 1036.081 20(1) 463.975 471.975 21(1) 365.592 359.879 2(2) 5879.586 5883.705 3(2) 5813.722 5781.972 4(2) 5824.469 5852.099 7(2) 2905.046 2911.739 9(2) 2733.218 2734.598 10(2) 2677.758 2676.378 19(2) 1263.767 1260.031 23(2) -244.253 -245.685 21(1) 15(1) 1405.092 1404.810 23(1) 14(1) 997.743 997.619 23(1) 17(1) 825.258 825.073 24(1) 22(1) 319.949 319.094 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.15338 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -2.19475 ; Kcal/mol = -0.006 ; KJ/mol = -0.026 Anharmonic : cm-1 = -32.18496 ; Kcal/mol = -0.092 ; KJ/mol = -0.385 Total X0 : cm-1 = -34.53308 ; Kcal/mol = -0.099 ; KJ/mol = -0.413 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17501.28932 ; Kcal/mol = 50.039 ; KJ/mol = 209.362 Anharmonic Pot.: cm-1 = -305.06031 ; Kcal/mol = -0.872 ; KJ/mol = -3.649 Watson+Coriolis: cm-1 = 2.69045 ; Kcal/mol = 0.008 ; KJ/mol = 0.032 Total Anharm : cm-1 = 17198.91945 ; Kcal/mol = 49.174 ; KJ/mol = 205.745 ================================================== 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 0.404971 0.112689 0.095849 Ground State 17501.289 17198.919 0.403611 0.111051 0.094815 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3789.743 3605.809 0.401329 0.111803 0.095267 2(1) active 3115.433 2978.802 0.404055 0.110903 0.094713 H 3(1) active 3067.843 2947.253 0.403843 0.110926 0.094742 L 4(1) active 3055.973 2940.147 0.403955 0.110884 0.094720 H 5(1) active 3001.845 2843.593 0.403134 0.111237 0.094955 6(1) active 2672.888 2540.826 0.403546 0.110942 0.094738 7(1) active 1496.603 1456.111 0.405049 0.110962 0.094895 8(1) active 1455.135 1416.495 0.403879 0.110983 0.094839 H 9(1) active 1412.082 1385.652 0.402428 0.110935 0.094673 H 10(1) active 1386.313 1337.638 0.402984 0.111084 0.094777 H 11(1) active 1310.828 1281.904 0.402638 0.111105 0.094744 12(1) active 1235.643 1205.571 0.402555 0.111200 0.094932 13(1) active 1183.518 1158.607 0.403388 0.110971 0.094765 H 14(1) active 1074.964 1047.409 0.402040 0.110901 0.094722 H 15(1) active 1065.358 1036.081 0.402962 0.110867 0.094596 16(1) active 945.797 931.675 0.402710 0.110968 0.094699 17(1) active 902.355 877.697 0.402245 0.110946 0.094703 18(1) active 758.535 750.539 0.404091 0.110742 0.094528 19(1) active 648.463 634.340 0.403307 0.110515 0.094400 20(1) active 468.290 471.975 0.404817 0.110644 0.094539 21(1) active 390.376 359.879 0.407273 0.109482 0.093935 22(1) active 271.056 267.211 0.403067 0.111083 0.094761 23(1) active 165.122 -42.777 0.402070 0.111460 0.095375 24(1) active 128.414 55.949 0.406589 0.110401 0.094466 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7579.487 7028.697 0.399047 0.112554 0.095718 2(2) 6230.866 5883.705 0.404499 0.110756 0.094612 H 3(2) 6135.686 5781.972 0.404074 0.110801 0.094669 H 4(2) 6111.946 5852.099 0.404299 0.110717 0.094626 5(2) 6003.690 5644.803 0.402656 0.111424 0.095096 6(2) 5345.776 4970.226 0.403481 0.110834 0.094661 H 7(2) 2993.207 2911.739 0.406488 0.110874 0.094976 8(2) 2910.269 2815.460 0.404146 0.110916 0.094862 9(2) 2824.164 2734.598 0.401244 0.110820 0.094532 10(2) 2772.626 2676.378 0.402356 0.111116 0.094740 11(2) 2621.657 2549.331 0.401665 0.111159 0.094674 12(2) 2471.287 2403.636 0.401498 0.111348 0.095050 13(2) 2367.036 2315.758 0.403165 0.110891 0.094716 14(2) 2149.927 2078.737 0.400468 0.110751 0.094628 15(2) 2130.717 2074.154 0.402313 0.110683 0.094377 16(2) 1891.594 1862.113 0.401809 0.110885 0.094584 17(2) 1804.710 1752.389 0.400879 0.110841 0.094591 18(2) 1517.071 1500.447 0.404571 0.110433 0.094241 19(2) 1296.925 1260.031 0.403004 0.109980 0.093986 20(2) 936.581 928.169 0.406022 0.110236 0.094264 21(2) 780.753 682.807 0.410935 0.107914 0.093055 22(2) 542.113 533.246 0.402523 0.111115 0.094707 23(2) 330.243 -245.685 0.400529 0.111870 0.095935 24(2) 256.828 98.140 0.409566 0.109752 0.094117 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6905.176 6583.376 0.401773 0.111655 0.095165 3(1) 1(1) 6857.586 6540.472 0.401561 0.111677 0.095194 3(1) 2(1) 6183.276 5886.065 0.404287 0.110778 0.094641 4(1) 1(1) 6845.716 6537.931 0.401673 0.111636 0.095172 4(1) 2(1) 6171.406 5834.244 0.404399 0.110736 0.094619 4(1) 3(1) 6123.816 5797.915 0.404187 0.110759 0.094648 5(1) 1(1) 6791.588 6475.056 0.400851 0.111989 0.095407 5(1) 2(1) 6117.278 5845.238 0.403577 0.111090 0.094854 5(1) 3(1) 6069.688 5781.211 0.403365 0.111112 0.094883 5(1) 4(1) 6057.818 5791.101 0.403478 0.111070 0.094861 6(1) 1(1) 6462.631 6147.556 0.401264 0.111694 0.095190 6(1) 2(1) 5788.321 5516.013 0.403990 0.110795 0.094636 6(1) 3(1) 5740.731 5476.056 0.403778 0.110817 0.094665 6(1) 4(1) 5728.861 5471.781 0.403890 0.110775 0.094643 6(1) 5(1) 5674.733 5414.396 0.403069 0.111129 0.094878 7(1) 1(1) 5286.347 5062.163 0.402767 0.111714 0.095347 7(1) 2(1) 4612.036 4430.767 0.405493 0.110815 0.094794 7(1) 3(1) 4564.447 4384.698 0.405281 0.110837 0.094823 7(1) 4(1) 4552.577 4384.701 0.405393 0.110795 0.094801 7(1) 5(1) 4498.448 4302.396 0.404572 0.111149 0.095036 7(1) 6(1) 4169.491 3996.721 0.404984 0.110854 0.094818 8(1) 1(1) 5244.878 5022.455 0.401596 0.111735 0.095290 8(1) 2(1) 4570.568 4371.941 0.404323 0.110836 0.094737 8(1) 3(1) 4522.978 4350.884 0.404110 0.110858 0.094766 8(1) 4(1) 4511.108 4347.573 0.404223 0.110816 0.094744 8(1) 5(1) 4456.980 4289.499 0.403401 0.111170 0.094979 8(1) 6(1) 4128.023 3956.370 0.403814 0.110875 0.094762 8(1) 7(1) 2951.738 2871.490 0.405317 0.110895 0.094919 9(1) 1(1) 5201.825 4981.365 0.400145 0.111687 0.095125 9(1) 2(1) 4527.515 4350.639 0.402871 0.110788 0.094572 9(1) 3(1) 4479.925 4308.577 0.402659 0.110810 0.094601 9(1) 4(1) 4468.055 4305.795 0.402772 0.110768 0.094579 9(1) 5(1) 4413.927 4266.825 0.401950 0.111122 0.094814 9(1) 6(1) 4084.970 3916.413 0.402362 0.110827 0.094596 9(1) 7(1) 2908.685 2829.443 0.403866 0.110847 0.094754 9(1) 8(1) 2867.217 2790.724 0.402695 0.110868 0.094697 10(1) 1(1) 5176.056 4943.067 0.400701 0.111835 0.095229 10(1) 2(1) 4501.746 4320.462 0.403428 0.110936 0.094676 10(1) 3(1) 4454.156 4280.007 0.403215 0.110959 0.094705 10(1) 4(1) 4442.286 4276.360 0.403328 0.110917 0.094683 10(1) 5(1) 4388.158 4223.273 0.402506 0.111270 0.094918 10(1) 6(1) 4059.201 3886.429 0.402919 0.110975 0.094700 10(1) 7(1) 2882.916 2797.412 0.404422 0.110995 0.094858 10(1) 8(1) 2841.448 2760.255 0.403251 0.111016 0.094801 10(1) 9(1) 2798.395 2707.946 0.401800 0.110968 0.094636 11(1) 1(1) 5100.572 4881.909 0.400356 0.111857 0.095196 11(1) 2(1) 4426.261 4250.178 0.403082 0.110958 0.094643 11(1) 3(1) 4378.672 4213.462 0.402869 0.110980 0.094672 11(1) 4(1) 4366.801 4213.773 0.402982 0.110938 0.094650 11(1) 5(1) 4312.673 4151.970 0.402160 0.111292 0.094885 11(1) 6(1) 3983.716 3819.931 0.402573 0.110997 0.094667 11(1) 7(1) 2807.432 2733.696 0.404076 0.111017 0.094825 11(1) 8(1) 2765.963 2694.572 0.402905 0.111038 0.094768 11(1) 9(1) 2722.910 2650.227 0.401454 0.110990 0.094603 11(1) 10(1) 2697.141 2621.625 0.402010 0.111138 0.094707 12(1) 1(1) 5025.387 4807.201 0.400272 0.111951 0.095384 12(1) 2(1) 4351.076 4177.223 0.402999 0.111052 0.094831 12(1) 3(1) 4303.486 4139.077 0.402786 0.111074 0.094860 12(1) 4(1) 4291.616 4132.935 0.402899 0.111033 0.094838 12(1) 5(1) 4237.488 4076.937 0.402077 0.111386 0.095073 12(1) 6(1) 3908.531 3745.190 0.402490 0.111091 0.094855 12(1) 7(1) 2732.247 2659.749 0.403993 0.111111 0.095013 12(1) 8(1) 2690.778 2619.694 0.402822 0.111132 0.094956 12(1) 9(1) 2647.725 2578.997 0.401371 0.111084 0.094791 12(1) 10(1) 2621.956 2546.457 0.401927 0.111232 0.094895 12(1) 11(1) 2546.472 2474.804 0.401581 0.111254 0.094862 13(1) 1(1) 4973.261 4761.149 0.401106 0.111723 0.095217 13(1) 2(1) 4298.951 4133.296 0.403832 0.110824 0.094664 13(1) 3(1) 4251.361 4095.263 0.403620 0.110846 0.094693 13(1) 4(1) 4239.491 4091.263 0.403732 0.110804 0.094671 13(1) 5(1) 4185.363 4030.188 0.402910 0.111158 0.094906 13(1) 6(1) 3856.406 3700.531 0.403323 0.110863 0.094688 13(1) 7(1) 2680.122 2615.004 0.404826 0.110882 0.094846 13(1) 8(1) 2638.653 2575.199 0.403656 0.110904 0.094789 13(1) 9(1) 2595.600 2526.772 0.402204 0.110856 0.094624 13(1) 10(1) 2569.831 2498.411 0.402761 0.111004 0.094728 13(1) 11(1) 2494.346 2433.235 0.402415 0.111025 0.094695 13(1) 12(1) 2419.161 2363.424 0.402332 0.111120 0.094883 14(1) 1(1) 4864.707 4649.895 0.399757 0.111652 0.095173 14(1) 2(1) 4190.397 4018.492 0.402484 0.110753 0.094620 14(1) 3(1) 4142.807 3980.469 0.402271 0.110776 0.094649 14(1) 4(1) 4130.937 3974.935 0.402384 0.110734 0.094627 14(1) 5(1) 4076.809 3919.896 0.401562 0.111087 0.094862 14(1) 6(1) 3747.852 3583.470 0.401975 0.110792 0.094645 14(1) 7(1) 2571.567 2497.732 0.403478 0.110812 0.094802 14(1) 8(1) 2530.098 2457.963 0.402307 0.110833 0.094745 14(1) 9(1) 2487.046 2413.780 0.400856 0.110785 0.094580 14(1) 10(1) 2461.277 2382.858 0.401412 0.110934 0.094684 14(1) 11(1) 2385.792 2320.540 0.401066 0.110955 0.094651 14(1) 12(1) 2310.607 2246.336 0.400983 0.111049 0.094839 14(1) 13(1) 2258.482 2198.210 0.401817 0.110821 0.094672 15(1) 1(1) 4855.102 4647.503 0.400680 0.111619 0.095048 15(1) 2(1) 4180.791 4012.975 0.403406 0.110720 0.094495 15(1) 3(1) 4133.201 3975.179 0.403193 0.110742 0.094523 15(1) 4(1) 4121.331 3970.051 0.403306 0.110700 0.094502 15(1) 5(1) 4067.203 3912.637 0.402484 0.111054 0.094737 15(1) 6(1) 3738.246 3576.484 0.402897 0.110759 0.094519 15(1) 7(1) 2561.962 2491.554 0.404400 0.110778 0.094677 15(1) 8(1) 2520.493 2451.854 0.403229 0.110800 0.094620 15(1) 9(1) 2477.440 2410.627 0.401778 0.110752 0.094455 15(1) 10(1) 2451.671 2381.468 0.402334 0.110900 0.094559 15(1) 11(1) 2376.187 2317.004 0.401989 0.110921 0.094526 15(1) 12(1) 2301.002 2243.323 0.401905 0.111016 0.094714 15(1) 13(1) 2248.876 2196.963 0.402739 0.110787 0.094547 15(1) 14(1) 2140.322 2080.003 0.401390 0.110717 0.094503 16(1) 1(1) 4735.540 4534.665 0.400428 0.111720 0.095151 16(1) 2(1) 4061.230 3907.405 0.403154 0.110820 0.094598 16(1) 3(1) 4013.640 3864.312 0.402942 0.110843 0.094627 16(1) 4(1) 4001.770 3862.189 0.403054 0.110801 0.094605 16(1) 5(1) 3947.642 3803.240 0.402232 0.111155 0.094840 16(1) 6(1) 3618.685 3470.520 0.402645 0.110859 0.094622 16(1) 7(1) 2442.400 2381.859 0.404148 0.110879 0.094780 16(1) 8(1) 2400.932 2347.616 0.402977 0.110901 0.094723 16(1) 9(1) 2357.879 2306.867 0.401526 0.110852 0.094558 16(1) 10(1) 2332.110 2276.401 0.402083 0.111001 0.094662 16(1) 11(1) 2256.625 2208.216 0.401737 0.111022 0.094629 16(1) 12(1) 2181.440 2133.432 0.401653 0.111117 0.094817 16(1) 13(1) 2129.315 2093.542 0.402487 0.110888 0.094650 16(1) 14(1) 2020.761 1974.442 0.401138 0.110818 0.094606 16(1) 15(1) 2011.155 1967.403 0.402061 0.110784 0.094481 17(1) 1(1) 4692.098 4481.777 0.399963 0.111697 0.095155 17(1) 2(1) 4017.788 3854.083 0.402689 0.110798 0.094602 17(1) 3(1) 3970.198 3813.247 0.402477 0.110821 0.094630 17(1) 4(1) 3958.328 3808.740 0.402589 0.110779 0.094609 17(1) 5(1) 3904.200 3750.808 0.401767 0.111132 0.094844 17(1) 6(1) 3575.243 3415.668 0.402180 0.110837 0.094626 17(1) 7(1) 2398.958 2332.473 0.403683 0.110857 0.094784 17(1) 8(1) 2357.489 2292.706 0.402512 0.110878 0.094727 17(1) 9(1) 2314.437 2251.156 0.401061 0.110830 0.094562 17(1) 10(1) 2288.668 2221.938 0.401618 0.110978 0.094666 17(1) 11(1) 2213.183 2153.827 0.401272 0.111000 0.094633 17(1) 12(1) 2137.998 2080.561 0.401188 0.111094 0.094821 17(1) 13(1) 2085.873 2036.206 0.402022 0.110866 0.094654 17(1) 14(1) 1977.318 1917.586 0.400674 0.110796 0.094610 17(1) 15(1) 1967.713 1914.074 0.401596 0.110762 0.094484 17(1) 16(1) 1848.152 1805.824 0.401344 0.110863 0.094588 18(1) 1(1) 4548.279 4360.559 0.401809 0.111494 0.094980 18(1) 2(1) 3873.968 3722.770 0.404535 0.110594 0.094426 18(1) 3(1) 3826.379 3684.921 0.404323 0.110617 0.094455 18(1) 4(1) 3814.508 3679.436 0.404435 0.110575 0.094433 18(1) 5(1) 3760.380 3625.936 0.403613 0.110929 0.094668 18(1) 6(1) 3431.423 3286.329 0.404026 0.110633 0.094451 18(1) 7(1) 2255.139 2205.361 0.405529 0.110653 0.094609 18(1) 8(1) 2213.670 2159.694 0.404358 0.110675 0.094552 18(1) 9(1) 2170.617 2125.343 0.402907 0.110626 0.094386 18(1) 10(1) 2144.848 2096.017 0.403464 0.110775 0.094491 18(1) 11(1) 2069.364 2031.298 0.403118 0.110796 0.094458 18(1) 12(1) 1994.179 1957.385 0.403034 0.110891 0.094646 18(1) 13(1) 1942.053 1910.406 0.403868 0.110662 0.094479 18(1) 14(1) 1833.499 1793.035 0.402520 0.110592 0.094435 18(1) 15(1) 1823.894 1786.143 0.403442 0.110558 0.094309 18(1) 16(1) 1704.332 1683.164 0.403190 0.110659 0.094413 18(1) 17(1) 1660.890 1628.022 0.402725 0.110637 0.094416 19(1) 1(1) 4438.206 4240.379 0.401025 0.111267 0.094852 19(1) 2(1) 3763.896 3611.499 0.403751 0.110368 0.094299 19(1) 3(1) 3716.306 3569.356 0.403539 0.110390 0.094328 19(1) 4(1) 3704.436 3566.124 0.403651 0.110348 0.094306 19(1) 5(1) 3650.307 3508.263 0.402830 0.110702 0.094541 19(1) 6(1) 3321.351 3174.728 0.403242 0.110407 0.094323 19(1) 7(1) 2145.066 2089.307 0.404746 0.110427 0.094481 19(1) 8(1) 2103.597 2049.298 0.403575 0.110448 0.094424 19(1) 9(1) 2060.545 2010.293 0.402124 0.110400 0.094259 19(1) 10(1) 2034.776 1979.450 0.402680 0.110548 0.094363 19(1) 11(1) 1959.291 1910.963 0.402334 0.110570 0.094330 19(1) 12(1) 1884.106 1836.405 0.402251 0.110664 0.094518 19(1) 13(1) 1831.981 1793.947 0.403084 0.110436 0.094351 19(1) 14(1) 1723.426 1677.037 0.401736 0.110365 0.094307 19(1) 15(1) 1713.821 1671.713 0.402658 0.110332 0.094182 19(1) 16(1) 1594.260 1564.285 0.402406 0.110433 0.094285 19(1) 17(1) 1550.817 1509.236 0.401941 0.110410 0.094289 19(1) 18(1) 1406.998 1379.558 0.403787 0.110207 0.094113 20(1) 1(1) 4258.034 4071.205 0.402534 0.111395 0.094991 20(1) 2(1) 3583.724 3439.229 0.405260 0.110496 0.094438 20(1) 3(1) 3536.134 3399.616 0.405048 0.110519 0.094466 20(1) 4(1) 3524.264 3395.282 0.405161 0.110477 0.094445 20(1) 5(1) 3470.135 3338.727 0.404339 0.110830 0.094680 20(1) 6(1) 3141.178 3004.524 0.404752 0.110535 0.094462 20(1) 7(1) 1964.894 1919.047 0.406255 0.110555 0.094620 20(1) 8(1) 1923.425 1879.582 0.405084 0.110576 0.094563 20(1) 9(1) 1880.373 1838.186 0.403633 0.110528 0.094398 20(1) 10(1) 1854.603 1809.980 0.404189 0.110676 0.094502 20(1) 11(1) 1779.119 1743.043 0.403843 0.110698 0.094469 20(1) 12(1) 1703.934 1668.269 0.403760 0.110792 0.094657 20(1) 13(1) 1651.809 1623.827 0.404593 0.110564 0.094490 20(1) 14(1) 1543.254 1505.574 0.403245 0.110494 0.094446 20(1) 15(1) 1533.649 1502.137 0.404167 0.110460 0.094321 20(1) 16(1) 1414.087 1396.816 0.403915 0.110561 0.094424 20(1) 17(1) 1370.645 1340.770 0.403450 0.110539 0.094427 20(1) 18(1) 1226.826 1214.853 0.405296 0.110335 0.094252 20(1) 19(1) 1116.753 1097.780 0.404513 0.110108 0.094125 21(1) 1(1) 4180.120 4000.990 0.404991 0.110234 0.094387 21(1) 2(1) 3505.810 3338.331 0.407717 0.109335 0.093833 21(1) 3(1) 3458.220 3296.329 0.407505 0.109357 0.093862 21(1) 4(1) 3446.350 3293.946 0.407617 0.109315 0.093840 21(1) 5(1) 3392.221 3248.187 0.406795 0.109669 0.094075 21(1) 6(1) 3063.264 2903.710 0.407208 0.109374 0.093858 21(1) 7(1) 1886.980 1820.411 0.408711 0.109394 0.094016 21(1) 8(1) 1845.511 1781.233 0.407541 0.109415 0.093959 21(1) 9(1) 1802.459 1735.522 0.406089 0.109367 0.093793 21(1) 10(1) 1776.689 1711.436 0.406646 0.109515 0.093898 21(1) 11(1) 1701.205 1647.834 0.406300 0.109537 0.093865 21(1) 12(1) 1626.020 1576.299 0.406217 0.109631 0.094053 21(1) 13(1) 1573.895 1529.458 0.407050 0.109403 0.093886 21(1) 14(1) 1465.340 1408.310 0.405702 0.109332 0.093842 21(1) 15(1) 1455.735 1404.810 0.406624 0.109299 0.093716 21(1) 16(1) 1336.173 1303.115 0.406372 0.109399 0.093820 21(1) 17(1) 1292.731 1246.320 0.405907 0.109377 0.093823 21(1) 18(1) 1148.912 1107.520 0.407753 0.109173 0.093648 21(1) 19(1) 1038.839 999.271 0.406969 0.108947 0.093520 21(1) 20(1) 858.667 823.810 0.408479 0.109075 0.093659 22(1) 1(1) 4060.800 3873.550 0.400785 0.111834 0.095213 22(1) 2(1) 3386.489 3243.234 0.403511 0.110935 0.094659 22(1) 3(1) 3338.900 3203.114 0.403299 0.110958 0.094688 22(1) 4(1) 3327.029 3199.284 0.403411 0.110916 0.094666 22(1) 5(1) 3272.901 3140.782 0.402589 0.111269 0.094902 22(1) 6(1) 2943.944 2807.654 0.403002 0.110974 0.094684 22(1) 7(1) 1767.660 1723.457 0.404505 0.110994 0.094842 22(1) 8(1) 1726.191 1683.593 0.403335 0.111015 0.094785 22(1) 9(1) 1683.138 1642.836 0.401883 0.110967 0.094620 22(1) 10(1) 1657.369 1612.472 0.402440 0.111116 0.094724 22(1) 11(1) 1581.885 1545.751 0.402094 0.111137 0.094691 22(1) 12(1) 1506.700 1472.318 0.402011 0.111231 0.094879 22(1) 13(1) 1454.574 1427.821 0.402844 0.111003 0.094712 22(1) 14(1) 1346.020 1310.983 0.401496 0.110933 0.094668 22(1) 15(1) 1336.415 1306.049 0.402418 0.110899 0.094542 22(1) 16(1) 1216.853 1198.487 0.402166 0.111000 0.094646 22(1) 17(1) 1173.411 1142.407 0.401701 0.110978 0.094649 22(1) 18(1) 1029.592 1017.497 0.403547 0.110774 0.094474 22(1) 19(1) 919.519 902.639 0.402763 0.110547 0.094346 22(1) 20(1) 739.347 733.756 0.404272 0.110676 0.094485 22(1) 21(1) 661.433 635.509 0.406729 0.109514 0.093881 23(1) 1(1) 3954.865 3551.443 0.399788 0.112212 0.095827 23(1) 2(1) 3280.555 2938.174 0.402514 0.111313 0.095273 23(1) 3(1) 3232.965 2893.572 0.402302 0.111335 0.095302 23(1) 4(1) 3221.095 2891.124 0.402414 0.111293 0.095280 23(1) 5(1) 3166.966 2824.841 0.401593 0.111647 0.095515 23(1) 6(1) 2838.010 2485.024 0.402005 0.111352 0.095298 23(1) 7(1) 1661.725 1415.725 0.403508 0.111372 0.095456 23(1) 8(1) 1620.256 1376.126 0.402338 0.111393 0.095399 23(1) 9(1) 1577.204 1335.590 0.400886 0.111345 0.095233 23(1) 10(1) 1551.435 1299.215 0.401443 0.111493 0.095338 23(1) 11(1) 1475.950 1233.752 0.401097 0.111515 0.095305 23(1) 12(1) 1400.765 1155.075 0.401014 0.111609 0.095493 23(1) 13(1) 1348.640 1121.837 0.401847 0.111380 0.095326 23(1) 14(1) 1240.085 997.619 0.400499 0.111310 0.095282 23(1) 15(1) 1230.480 1002.107 0.401421 0.111276 0.095156 23(1) 16(1) 1110.919 886.010 0.401169 0.111377 0.095260 23(1) 17(1) 1067.476 825.073 0.400704 0.111355 0.095263 23(1) 18(1) 923.657 725.077 0.402550 0.111151 0.095088 23(1) 19(1) 813.584 592.733 0.401766 0.110925 0.094960 23(1) 20(1) 633.412 422.326 0.403276 0.111053 0.095099 23(1) 21(1) 555.498 343.065 0.405732 0.109892 0.094495 23(1) 22(1) 436.178 218.678 0.401526 0.111492 0.095321 24(1) 1(1) 3918.157 3658.590 0.404306 0.111153 0.094918 24(1) 2(1) 3243.847 3032.273 0.407032 0.110254 0.094365 24(1) 3(1) 3196.257 2991.336 0.406820 0.110276 0.094393 24(1) 4(1) 3184.387 2987.702 0.406933 0.110234 0.094372 24(1) 5(1) 3130.259 2929.541 0.406111 0.110588 0.094607 24(1) 6(1) 2801.302 2589.876 0.406524 0.110293 0.094389 24(1) 7(1) 1625.017 1511.112 0.408027 0.110313 0.094547 24(1) 8(1) 1583.548 1472.143 0.406856 0.110334 0.094490 24(1) 9(1) 1540.496 1431.860 0.405405 0.110286 0.094325 24(1) 10(1) 1514.727 1400.808 0.405961 0.110434 0.094429 24(1) 11(1) 1439.242 1334.644 0.405615 0.110456 0.094396 24(1) 12(1) 1364.057 1260.862 0.405532 0.110550 0.094584 24(1) 13(1) 1311.932 1215.669 0.406365 0.110322 0.094417 24(1) 14(1) 1203.377 1098.521 0.405017 0.110251 0.094373 24(1) 15(1) 1193.772 1092.895 0.405939 0.110218 0.094247 24(1) 16(1) 1074.211 989.754 0.405687 0.110319 0.094351 24(1) 17(1) 1030.769 931.808 0.405222 0.110296 0.094354 24(1) 18(1) 886.949 805.271 0.407068 0.110093 0.094179 24(1) 19(1) 776.876 691.278 0.406285 0.109866 0.094052 24(1) 20(1) 596.704 518.520 0.407794 0.109994 0.094191 24(1) 21(1) 518.790 422.988 0.410251 0.108833 0.093586 24(1) 22(1) 399.470 319.094 0.406044 0.110433 0.094412 24(1) 23(1) 293.535 -85.507 0.405048 0.110811 0.095026 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20936D+03 kJ/mol ZPE(anh)= 0.20574D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.16765D-35 0.80810D-35 QZvib 0.79987D+01 0.89617D+01 Energy 0.22408D+03 0.21939D+03 kJ/mol Enthalpy 0.22656D+03 0.22187D+03 kJ/mol Entropy 0.31114D+03 0.30848D+03 J/(mol K) Sp.Heat(V) 0.77115D+02 0.70765D+02 J/(mol K) Sp.Heat(P) 0.85430D+02 0.79080D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.16765D-35 0.80810D-35 QZvib 0.79987D+01 0.89617D+01 Energy 0.22408D+03 0.21939D+03 kJ/mol Enthalpy 0.22656D+03 0.22187D+03 kJ/mol Entropy 0.31114D+03 0.30848D+03 J/(mol K) Sp.Heat(V) 0.77115D+02 0.70765D+02 J/(mol K) Sp.Heat(P) 0.85430D+02 0.79080D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.83915D-20 0.17293D-19 QZvib 0.62417D+02 0.53884D+02 Energy 0.24340D+03 0.23745D+03 kJ/mol Enthalpy 0.24756D+03 0.24161D+03 kJ/mol Entropy 0.36412D+03 0.35823D+03 J/(mol K) Sp.Heat(V) 0.11281D+03 0.10664D+03 J/(mol K) Sp.Heat(P) 0.12112D+03 0.11496D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.11427D-06 0.99964D-07 QZvib 0.98549D+04 0.55801D+04 Energy 0.31426D+03 0.30530D+03 kJ/mol Enthalpy 0.32257D+03 0.31362D+03 kJ/mol Entropy 0.46608D+03 0.45601D+03 J/(mol K) Sp.Heat(V) 0.16388D+03 0.15795D+03 J/(mol K) Sp.Heat(P) 0.17219D+03 0.16626D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.44963D-01 0.26072D-01 QZvib 0.87769D+06 0.38081D+06 Energy 0.40308D+03 0.39107D+03 kJ/mol Enthalpy 0.41555D+03 0.40355D+03 kJ/mol Entropy 0.54113D+03 0.52860D+03 J/(mol K) Sp.Heat(V) 0.18865D+03 0.18231D+03 J/(mol K) Sp.Heat(P) 0.19696D+03 0.19063D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.14716D+03 0.65131D+02 QZvib 0.43216D+08 0.15388D+08 Energy 0.50097D+03 0.48567D+03 kJ/mol Enthalpy 0.51760D+03 0.50230D+03 kJ/mol Entropy 0.59976D+03 0.58533D+03 J/(mol K) Sp.Heat(V) 0.20161D+03 0.19476D+03 J/(mol K) Sp.Heat(P) 0.20992D+03 0.20307D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.146870D-01 -0.146304D-01 -0.289933D-02 2(1) 0.401956D-02 0.310760D-02 -0.150473D-01 3(1) -0.129885D-01 0.227800D-01 0.898112D-02 4(1) -0.625206D-02 -0.649234D-02 0.144175D-02 5(1) -0.569736D-02 0.152089D-01 -0.261109D-01 6(1) 0.239094D-02 0.430966D-02 -0.295146D-02 7(1) 0.642028D-02 0.619316D-03 0.689543D-02 8(1) 0.128145D-01 0.127933D-01 0.791011D-02 9(1) -0.241172D-01 -0.217349D-01 0.707870D-02 10(1) 0.158395D-01 0.108011D-01 -0.519694D-02 11(1) -0.132943D-01 0.296588D-01 -0.168789D-02 12(1) -0.310109D-02 -0.141337D-01 0.565407D-02 13(1) -0.190974D-01 -0.162597D-01 0.948066D-02 14(1) -0.360435D-01 -0.548495D-01 0.244869D-01 15(1) 0.184523D-01 0.265446D-01 0.659896D-02 16(1) -0.223207D-01 -0.209116D-01 0.152600D-01 17(1) 0.124519D-01 0.123383D-01 -0.992306D-03 18(1) -0.150340D-02 -0.712679D-02 -0.393714D-02 19(1) 0.199094D-01 -0.124455D-01 0.111933D-01 20(1) 0.340434D-01 -0.545455D-03 0.189383D-01 21(1) 0.830719D-01 0.331256D-01 0.881702D-01 22(1) -0.894269D-02 0.609343D-02 -0.969755D-02 23(1) 0.155356D+00 0.823664D-01 0.154973D+00 24(1) 0.116296D+00 0.101241D+00 0.110949D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.730197D-03 0.462240D-02 0.662595D-03 2(2) 0.118460D-05 -0.170807D-02 -0.180924D-02 3(2) 0.143899D-02 -0.140739D-02 0.277453D-03 4(2) 0.732674D-03 -0.179737D-02 -0.438941D-03 5(2) 0.418888D-03 0.487657D-04 0.170523D-02 6(2) -0.663053D-03 0.150481D-02 -0.103983D-02 7(2) -0.394098D-02 0.259052D-02 0.315637D-02 8(2) -0.542565D-03 0.452587D-02 0.158377D-02 9(2) -0.293420D-02 0.402617D-02 -0.335859D-02 10(2) -0.873436D-03 0.249750D-02 -0.253231D-02 11(2) -0.872017D-03 0.836952D-03 -0.245263D-03 12(2) -0.687648D-03 -0.433812D-03 0.202223D-04 13(2) -0.350478D-03 0.100261D-02 0.469103D-03 14(2) -0.289751D-02 -0.350536D-02 0.169678D-02 15(2) -0.117249D-02 0.657707D-03 0.981417D-04 16(2) -0.127578D-02 0.207444D-02 -0.424235D-03 17(2) -0.176473D-02 0.118872D-03 0.512424D-03 18(2) -0.234295D-02 -0.127499D-02 -0.195153D-02 19(2) -0.746964D-03 0.915347D-03 0.315255D-03 20(2) -0.107867D-03 -0.193170D-03 -0.723073D-03 21(2) -0.902000D-02 0.789920D-02 0.881860D-02 22(2) -0.238957D-03 -0.140051D-03 -0.355743D-03 23(2) -0.285343D-01 -0.148008D-02 -0.294575D-01 24(2) -0.783096D-02 0.338001D-02 -0.114947D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.254560D-05 0.168016D-03 -0.633821D-04 3(1) 1(1) 0.283823D-03 -0.342797D-03 0.132250D-03 3(1) 2(1) -0.374519D-03 -0.692048D-03 0.419522D-03 4(1) 1(1) 0.372821D-04 -0.411107D-03 0.812992D-04 4(1) 2(1) 0.339169D-03 0.859799D-03 -0.197033D-02 4(1) 3(1) 0.188047D-02 -0.179935D-03 -0.981289D-05 5(1) 1(1) -0.197946D-03 0.405200D-03 -0.202065D-03 5(1) 2(1) 0.257799D-03 0.448823D-03 0.363752D-03 5(1) 3(1) 0.294759D-03 0.355736D-03 -0.156370D-02 5(1) 4(1) 0.137477D-03 -0.642572D-03 -0.479401D-03 6(1) 1(1) 0.203281D-04 -0.535627D-04 0.391985D-05 6(1) 2(1) 0.808936D-04 -0.247277D-03 0.334018D-03 6(1) 3(1) 0.224117D-04 -0.306194D-04 -0.491520D-04 6(1) 4(1) -0.176640D-03 0.107374D-03 0.118916D-03 6(1) 5(1) -0.139852D-04 0.222838D-04 -0.145054D-04 7(1) 1(1) -0.365684D-03 0.368002D-03 0.115413D-03 7(1) 2(1) 0.492637D-04 0.104541D-03 0.311358D-03 7(1) 3(1) 0.162475D-02 -0.100984D-02 -0.118150D-02 7(1) 4(1) 0.114878D-02 -0.103141D-02 -0.639326D-03 7(1) 5(1) 0.848574D-03 -0.627480D-03 0.224148D-02 7(1) 6(1) 0.195702D-04 -0.930318D-04 0.775757D-04 8(1) 1(1) 0.218044D-03 0.362302D-03 0.515396D-05 8(1) 2(1) 0.497122D-03 0.843989D-03 -0.207149D-02 8(1) 3(1) 0.427181D-03 0.635689D-03 -0.183176D-03 8(1) 4(1) -0.468342D-03 -0.899746D-03 -0.605963D-03 8(1) 5(1) -0.170244D-04 -0.352578D-03 0.508116D-03 8(1) 6(1) -0.117032D-03 -0.927985D-06 0.205560D-03 8(1) 7(1) -0.174915D-03 -0.751906D-03 0.105174D-02 9(1) 1(1) -0.289356D-03 -0.241834D-02 -0.986574D-04 9(1) 2(1) -0.532575D-04 0.165950D-03 -0.112150D-02 9(1) 3(1) 0.268270D-03 0.603117D-04 0.283133D-03 9(1) 4(1) 0.257579D-03 -0.442045D-03 -0.485977D-03 9(1) 5(1) 0.727033D-03 0.816438D-04 -0.320237D-03 9(1) 6(1) -0.469362D-04 0.361105D-03 -0.220128D-03 9(1) 7(1) 0.161170D-02 0.201698D-02 -0.203134D-02 9(1) 8(1) 0.481873D-03 -0.312076D-03 -0.832656D-03 10(1) 1(1) 0.165238D-02 0.234091D-02 0.383463D-04 10(1) 2(1) -0.452490D-03 -0.404671D-03 -0.488275D-03 10(1) 3(1) -0.331850D-03 0.617771D-04 0.373071D-03 10(1) 4(1) -0.122737D-03 0.489083D-03 -0.353322D-03 10(1) 5(1) 0.170158D-03 -0.668147D-04 -0.260883D-03 10(1) 6(1) -0.633948D-04 -0.159600D-03 0.255073D-03 10(1) 7(1) -0.411832D-03 0.879214D-04 0.248215D-02 10(1) 8(1) -0.181439D-03 -0.234830D-04 -0.918647D-03 10(1) 9(1) 0.607329D-03 0.823075D-03 -0.501771D-02 11(1) 1(1) 0.110811D-02 0.750523D-03 -0.314232D-04 11(1) 2(1) 0.428040D-03 -0.261506D-03 0.103933D-02 11(1) 3(1) -0.326921D-03 0.693599D-05 -0.344418D-03 11(1) 4(1) -0.251792D-03 0.664540D-03 0.173252D-03 11(1) 5(1) -0.207957D-03 0.271633D-03 0.150407D-02 11(1) 6(1) -0.788981D-04 0.529645D-03 -0.472784D-03 11(1) 7(1) 0.488402D-03 -0.670234D-03 0.150492D-02 11(1) 8(1) -0.170376D-02 0.402851D-03 -0.360411D-03 11(1) 9(1) -0.750724D-03 0.482910D-03 0.242729D-03 11(1) 10(1) 0.193209D-03 0.135551D-02 0.566914D-03 12(1) 1(1) -0.560952D-03 -0.436088D-03 -0.905437D-04 12(1) 2(1) -0.819410D-03 -0.268978D-04 -0.549202D-03 12(1) 3(1) 0.276513D-03 -0.505350D-03 0.536959D-03 12(1) 4(1) -0.598278D-04 0.875731D-04 -0.451710D-03 12(1) 5(1) -0.170219D-03 0.160134D-03 -0.151445D-02 12(1) 6(1) -0.774301D-03 0.741156D-03 0.268431D-03 12(1) 7(1) 0.476717D-04 -0.488488D-03 -0.114511D-03 12(1) 8(1) -0.112631D-03 -0.822644D-04 0.143508D-03 12(1) 9(1) -0.500749D-03 0.422494D-03 0.388130D-03 12(1) 10(1) 0.558410D-03 -0.791614D-03 -0.120251D-03 12(1) 11(1) 0.459757D-03 -0.104456D-02 0.973445D-04 13(1) 1(1) -0.205943D-02 -0.132054D-02 0.157595D-03 13(1) 2(1) 0.261671D-03 -0.247136D-03 -0.191657D-03 13(1) 3(1) 0.678105D-03 -0.806843D-03 -0.398687D-03 13(1) 4(1) 0.104081D-03 -0.671353D-03 -0.551543D-03 13(1) 5(1) 0.694482D-03 -0.151217D-03 0.681857D-03 13(1) 6(1) 0.451841D-03 0.115235D-03 -0.497256D-03 13(1) 7(1) 0.106032D-03 0.395077D-03 0.934097D-03 13(1) 8(1) -0.106118D-02 0.632557D-04 -0.400626D-03 13(1) 9(1) 0.482563D-03 0.104090D-02 0.446478D-03 13(1) 10(1) 0.669422D-03 -0.241134D-02 -0.113942D-02 13(1) 11(1) 0.614935D-03 -0.200540D-02 -0.102148D-02 13(1) 12(1) 0.199074D-03 0.573196D-03 0.382683D-03 14(1) 1(1) 0.425850D-03 0.151561D-03 -0.332895D-03 14(1) 2(1) 0.380948D-03 -0.579891D-03 -0.828067D-03 14(1) 3(1) -0.575308D-03 0.185734D-03 0.929063D-03 14(1) 4(1) -0.171533D-03 0.799114D-03 -0.169322D-03 14(1) 5(1) -0.662941D-04 0.120083D-02 -0.225458D-02 14(1) 6(1) 0.809615D-03 -0.615615D-04 -0.728872D-03 14(1) 7(1) -0.503433D-03 -0.323325D-05 -0.208547D-03 14(1) 8(1) -0.514936D-03 -0.272172D-03 0.352156D-03 14(1) 9(1) -0.269460D-02 -0.303262D-03 -0.185571D-03 14(1) 10(1) 0.481745D-03 0.638864D-03 -0.131413D-02 14(1) 11(1) 0.115861D-02 -0.954691D-04 -0.701541D-03 14(1) 12(1) -0.646277D-03 -0.291771D-03 0.708642D-03 14(1) 13(1) -0.997353D-05 0.387143D-03 -0.454044D-03 15(1) 1(1) 0.721372D-03 0.163761D-03 -0.156387D-03 15(1) 2(1) -0.142326D-03 -0.107751D-02 -0.494132D-03 15(1) 3(1) 0.256899D-03 -0.107428D-02 0.299130D-03 15(1) 4(1) 0.490662D-03 0.778270D-03 -0.937633D-03 15(1) 5(1) 0.219380D-03 -0.468857D-03 -0.397895D-03 15(1) 6(1) 0.129366D-02 -0.940282D-03 -0.396828D-03 15(1) 7(1) 0.133178D-02 -0.250526D-03 0.477788D-03 15(1) 8(1) 0.313325D-03 0.397669D-03 0.155705D-02 15(1) 9(1) 0.105136D-02 -0.152142D-03 0.201021D-03 15(1) 10(1) 0.257975D-03 0.792932D-03 0.135238D-02 15(1) 11(1) -0.278816D-03 0.482224D-03 0.390286D-03 15(1) 12(1) -0.191120D-03 0.118368D-02 -0.746090D-03 15(1) 13(1) 0.509841D-03 -0.909540D-03 -0.689468D-03 15(1) 14(1) 0.140363D-02 0.193543D-02 -0.716204D-03 16(1) 1(1) -0.990767D-03 -0.400926D-04 0.131643D-03 16(1) 2(1) -0.131173D-03 -0.298160D-03 0.500629D-03 16(1) 3(1) -0.141523D-03 -0.246318D-03 0.518079D-03 16(1) 4(1) -0.476263D-04 0.122175D-02 0.408128D-03 16(1) 5(1) -0.876751D-03 0.840542D-03 0.245662D-03 16(1) 6(1) 0.107785D-02 -0.338008D-03 -0.603174D-03 16(1) 7(1) 0.543062D-03 -0.701866D-03 -0.362097D-03 16(1) 8(1) 0.615373D-03 -0.979363D-04 0.153877D-03 16(1) 9(1) -0.129421D-03 -0.110085D-04 0.750367D-03 16(1) 10(1) -0.390812D-04 -0.119100D-02 -0.122056D-02 16(1) 11(1) -0.111377D-02 0.149950D-02 0.162577D-04 16(1) 12(1) 0.193206D-03 0.172383D-03 0.405269D-03 16(1) 13(1) -0.835159D-03 0.149372D-02 0.144448D-02 16(1) 14(1) -0.511563D-03 -0.697686D-03 0.771710D-03 16(1) 15(1) -0.628460D-04 -0.909826D-04 -0.482537D-03 17(1) 1(1) -0.194572D-03 0.615729D-04 0.935628D-04 17(1) 2(1) 0.257664D-03 -0.562258D-03 0.839608D-03 17(1) 3(1) 0.235322D-03 -0.857281D-03 -0.163223D-03 17(1) 4(1) -0.110611D-03 0.649105D-03 -0.253174D-03 17(1) 5(1) -0.491543D-03 -0.576635D-03 0.839943D-03 17(1) 6(1) 0.973966D-03 -0.924044D-04 -0.580064D-03 17(1) 7(1) -0.785358D-03 0.859538D-04 -0.584594D-03 17(1) 8(1) -0.138420D-02 -0.585279D-03 0.237279D-03 17(1) 9(1) 0.318644D-03 0.144671D-02 -0.569727D-03 17(1) 10(1) -0.525527D-03 0.410495D-03 0.131901D-04 17(1) 11(1) 0.484391D-03 -0.205229D-02 -0.132093D-03 17(1) 12(1) -0.880485D-03 -0.639456D-03 -0.305235D-03 17(1) 13(1) -0.206943D-03 -0.763963D-03 0.861396D-04 17(1) 14(1) 0.148692D-02 0.402993D-02 -0.119289D-02 17(1) 15(1) -0.217639D-02 -0.174961D-02 0.695837D-03 17(1) 16(1) 0.109248D-03 -0.277094D-03 -0.490849D-03 18(1) 1(1) 0.348430D-03 -0.862111D-04 -0.228207D-03 18(1) 2(1) 0.413550D-03 -0.366891D-03 -0.113860D-03 18(1) 3(1) 0.564001D-03 -0.339500D-04 -0.596885D-03 18(1) 4(1) -0.652639D-03 -0.985458D-04 0.398466D-03 18(1) 5(1) 0.623670D-03 -0.129039D-03 -0.504584D-04 18(1) 6(1) 0.723122D-03 0.305789D-03 -0.744261D-03 18(1) 7(1) -0.280376D-03 0.244348D-03 0.462577D-03 18(1) 8(1) 0.549399D-03 0.171450D-02 -0.239164D-02 18(1) 9(1) 0.536867D-05 -0.633949D-03 -0.150527D-03 18(1) 10(1) 0.682507D-04 -0.218837D-03 0.491358D-03 18(1) 11(1) 0.513475D-04 -0.343471D-03 0.629920D-03 18(1) 12(1) 0.101660D-02 -0.100796D-02 -0.438581D-03 18(1) 13(1) -0.833545D-04 -0.247915D-03 -0.139716D-03 18(1) 14(1) -0.175191D-02 -0.101631D-02 0.462402D-03 18(1) 15(1) 0.529879D-04 0.122790D-02 -0.243600D-03 18(1) 16(1) -0.550757D-04 -0.383908D-03 -0.511180D-03 18(1) 17(1) -0.407322D-04 0.122221D-02 -0.101378D-02 19(1) 1(1) 0.792695D-04 0.337600D-03 0.214283D-03 19(1) 2(1) 0.244682D-03 0.135900D-04 -0.345138D-03 19(1) 3(1) -0.152190D-03 0.537463D-03 0.610774D-03 19(1) 4(1) 0.344844D-03 -0.192099D-03 0.241743D-03 19(1) 5(1) -0.613938D-03 0.526838D-03 -0.413675D-03 19(1) 6(1) -0.341869D-03 0.691973D-03 -0.233085D-03 19(1) 7(1) 0.323877D-03 -0.302202D-03 -0.610613D-03 19(1) 8(1) -0.497988D-03 0.131212D-02 0.601874D-03 19(1) 9(1) 0.543617D-03 -0.676158D-03 0.305028D-03 19(1) 10(1) 0.233987D-03 -0.154109D-03 -0.789361D-04 19(1) 11(1) 0.136985D-02 -0.712162D-03 -0.756052D-03 19(1) 12(1) -0.160827D-03 -0.624199D-04 -0.178763D-05 19(1) 13(1) -0.120456D-02 0.534219D-03 0.383026D-03 19(1) 14(1) -0.461504D-03 -0.242774D-03 0.124503D-02 19(1) 15(1) -0.227688D-03 -0.895933D-04 0.821001D-03 19(1) 16(1) 0.751842D-03 0.114978D-03 0.663636D-04 19(1) 17(1) -0.101859D-02 -0.317157D-03 0.701511D-03 19(1) 18(1) 0.102588D-01 0.858522D-02 -0.258949D-02 20(1) 1(1) -0.361817D-03 0.328746D-03 0.267667D-03 20(1) 2(1) -0.409311D-03 -0.142341D-02 -0.489489D-03 20(1) 3(1) -0.144401D-02 -0.115993D-03 -0.308437D-03 20(1) 4(1) -0.507936D-03 0.850883D-03 -0.217344D-03 20(1) 5(1) 0.100851D-02 0.205013D-03 0.286729D-03 20(1) 6(1) -0.240943D-03 0.389535D-03 -0.106777D-03 20(1) 7(1) -0.321687D-04 0.109500D-04 0.956509D-03 20(1) 8(1) 0.264157D-03 0.849794D-03 -0.168471D-02 20(1) 9(1) -0.129591D-02 -0.833004D-03 0.325227D-03 20(1) 10(1) 0.297062D-03 -0.941342D-03 0.460260D-03 20(1) 11(1) 0.141256D-02 -0.975125D-03 -0.207676D-04 20(1) 12(1) 0.106205D-02 -0.492371D-04 -0.427562D-03 20(1) 13(1) 0.763603D-03 0.162301D-04 0.975596D-04 20(1) 14(1) -0.162213D-03 0.765898D-03 0.543185D-03 20(1) 15(1) 0.119292D-02 0.293822D-03 0.478082D-03 20(1) 16(1) -0.124197D-01 -0.883880D-02 0.410051D-02 20(1) 17(1) 0.338642D-02 -0.759976D-03 -0.107562D-02 20(1) 18(1) -0.923297D-03 -0.738605D-03 0.487113D-03 20(1) 19(1) 0.132383D-02 0.337606D-02 0.431808D-03 21(1) 1(1) 0.413126D-02 0.408998D-02 0.265712D-02 21(1) 2(1) 0.451590D-04 -0.336960D-03 -0.269177D-03 21(1) 3(1) 0.773586D-03 -0.126124D-02 0.323655D-03 21(1) 4(1) 0.249672D-04 -0.183587D-03 -0.470554D-04 21(1) 5(1) 0.134903D-03 0.624314D-03 -0.484910D-03 21(1) 6(1) 0.108596D-02 0.459012D-03 -0.111000D-02 21(1) 7(1) -0.229143D-03 -0.787784D-04 -0.667590D-03 21(1) 8(1) 0.589869D-03 0.376582D-03 -0.244435D-03 21(1) 9(1) -0.179909D-02 -0.741869D-03 0.247905D-03 21(1) 10(1) 0.356573D-02 0.459510D-03 0.839880D-03 21(1) 11(1) 0.162751D-02 0.397818D-03 0.979001D-04 21(1) 12(1) 0.739700D-03 -0.768490D-04 0.174456D-03 21(1) 13(1) -0.506067D-02 -0.232721D-02 0.639657D-03 21(1) 14(1) -0.350283D-03 -0.590465D-03 0.220736D-02 21(1) 15(1) 0.811413D-02 0.787993D-02 -0.333228D-02 21(1) 16(1) -0.399654D-02 -0.452237D-02 0.972602D-03 21(1) 17(1) -0.838469D-03 0.276490D-02 -0.902896D-03 21(1) 18(1) 0.446049D-02 0.314783D-02 -0.263289D-02 21(1) 19(1) 0.136819D-02 0.273664D-02 -0.706839D-03 21(1) 20(1) -0.929989D-02 -0.635855D-02 0.354259D-02 22(1) 1(1) -0.668740D-03 -0.662713D-03 -0.565131D-03 22(1) 2(1) -0.612597D-03 -0.445617D-03 -0.687685D-03 22(1) 3(1) 0.125800D-02 -0.589858D-03 0.883167D-03 22(1) 4(1) 0.110381D-02 -0.295460D-03 0.736330D-03 22(1) 5(1) -0.826774D-03 0.735832D-03 -0.158665D-03 22(1) 6(1) -0.328953D-04 -0.305583D-03 0.423215D-04 22(1) 7(1) 0.128457D-04 -0.328855D-03 -0.614384D-03 22(1) 8(1) -0.273170D-03 0.485400D-03 -0.697761D-03 22(1) 9(1) 0.975830D-04 -0.579630D-03 -0.677015D-03 22(1) 10(1) -0.134754D-02 -0.464414D-03 0.776025D-04 22(1) 11(1) -0.202491D-02 0.563655D-03 -0.296575D-03 22(1) 12(1) 0.310653D-03 -0.719824D-03 -0.115979D-03 22(1) 13(1) 0.352154D-03 0.442558D-03 -0.965906D-04 22(1) 14(1) -0.214668D-02 0.772473D-03 -0.152986D-03 22(1) 15(1) 0.231136D-02 -0.858494D-03 0.199438D-03 22(1) 16(1) 0.147855D-02 0.407352D-02 -0.147333D-02 22(1) 17(1) 0.290750D-04 0.939024D-03 0.147139D-03 22(1) 18(1) -0.280174D-02 -0.306079D-02 0.585020D-03 22(1) 19(1) 0.167067D-02 0.285621D-02 0.913715D-03 22(1) 20(1) 0.760022D-03 -0.524940D-03 -0.903698D-03 22(1) 21(1) 0.344017D-02 -0.659928D-02 0.235282D-02 23(1) 1(1) 0.134565D-02 0.219223D-02 0.169928D-02 23(1) 2(1) -0.119675D-02 0.131366D-02 0.346160D-03 23(1) 3(1) -0.309295D-03 0.296158D-03 -0.411340D-03 23(1) 4(1) 0.161776D-03 -0.129265D-03 -0.545251D-03 23(1) 5(1) 0.114998D-02 -0.109583D-03 0.437960D-03 23(1) 6(1) -0.487643D-03 -0.790633D-03 -0.165029D-03 23(1) 7(1) -0.162554D-03 -0.240290D-03 -0.132170D-03 23(1) 8(1) 0.558562D-04 -0.566619D-03 0.144980D-02 23(1) 9(1) -0.254814D-02 -0.152756D-02 0.856505D-03 23(1) 10(1) 0.222938D-02 0.139947D-02 0.127313D-03 23(1) 11(1) 0.119307D-02 0.735809D-03 -0.694635D-03 23(1) 12(1) -0.342574D-02 0.262714D-02 -0.278163D-03 23(1) 13(1) 0.631245D-03 0.179773D-03 -0.639256D-03 23(1) 14(1) 0.137029D-02 -0.363101D-03 0.754760D-03 23(1) 15(1) 0.608708D-03 0.296259D-02 -0.660929D-03 23(1) 16(1) -0.617350D-03 0.344440D-03 0.597050D-03 23(1) 17(1) 0.286374D-02 0.174587D-02 -0.462940D-03 23(1) 18(1) 0.232215D-02 0.453919D-02 0.624620D-03 23(1) 19(1) -0.633227D-03 -0.960486D-03 0.737806D-04 23(1) 20(1) -0.252271D-02 -0.311365D-02 0.342977D-02 23(1) 21(1) 0.271714D-02 0.531673D-02 0.183594D-01 23(1) 22(1) 0.162820D-02 0.386509D-02 0.193103D-03 24(1) 1(1) 0.266989D-02 0.377761D-02 0.104618D-02 24(1) 2(1) -0.841512D-03 0.401641D-03 -0.462365D-03 24(1) 3(1) -0.274862D-04 -0.161374D-03 0.529470D-03 24(1) 4(1) -0.495546D-03 -0.887899D-03 0.461418D-03 24(1) 5(1) -0.149934D-02 0.818356D-03 0.174476D-02 24(1) 6(1) -0.186493D-03 -0.112612D-02 0.435130D-03 24(1) 7(1) -0.732364D-03 -0.232928D-03 -0.527654D-03 24(1) 8(1) 0.425808D-03 -0.131461D-03 0.225399D-03 24(1) 9(1) -0.762955D-03 -0.177581D-02 -0.289447D-03 24(1) 10(1) 0.341137D-02 0.211320D-02 0.178699D-02 24(1) 11(1) 0.449781D-02 0.211636D-02 -0.196624D-02 24(1) 12(1) 0.281497D-03 0.516977D-03 -0.489549D-03 24(1) 13(1) 0.345450D-03 0.862584D-03 -0.183340D-02 24(1) 14(1) 0.422656D-02 0.563152D-03 -0.774430D-03 24(1) 15(1) -0.142311D-03 0.318271D-02 0.481649D-03 24(1) 16(1) -0.696299D-02 -0.135711D-01 -0.401221D-02 24(1) 17(1) -0.369727D-02 -0.433242D-02 0.696380D-03 24(1) 18(1) 0.155389D-02 0.935645D-03 -0.197652D-03 24(1) 19(1) -0.216422D-03 -0.244202D-02 -0.150166D-02 24(1) 20(1) 0.562019D-02 -0.182101D-02 0.473250D-02 24(1) 21(1) 0.230971D-01 0.105922D-01 0.255439D-01 24(1) 22(1) 0.299197D-02 -0.102968D-02 0.235901D-02 24(1) 23(1) -0.357110D-01 -0.273501D-02 -0.425837D-01 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.146870D-01 -0.146304D-01 -0.289933D-02 2(1) 0.480553D-02 0.566363D-02 -0.128932D-01 3(1) -0.909483D-02 0.235629D-01 0.554495D-02 4(1) -0.707783D-02 0.844123D-02 -0.150893D-01 5(1) -0.238515D-02 0.104070D-01 -0.221547D-01 6(1) 0.239094D-02 0.430966D-02 -0.295146D-02 7(1) 0.642028D-02 0.619316D-03 0.689543D-02 8(1) 0.139157D-01 0.138641D-01 0.727553D-02 9(1) -0.279837D-01 -0.257577D-01 0.875272D-02 10(1) 0.573692D-03 0.505689D-02 -0.170628D-02 11(1) -0.129237D-01 0.263937D-01 -0.158700D-02 12(1) -0.809380D-02 -0.131206D-01 0.701014D-02 13(1) -0.180811D-01 -0.139092D-01 0.835787D-02 14(1) -0.402709D-01 -0.604004D-01 0.167669D-01 15(1) -0.459831D-02 -0.820794D-02 0.190309D-01 16(1) -0.223207D-01 -0.209116D-01 0.152600D-01 17(1) 0.124519D-01 0.123383D-01 -0.992306D-03 18(1) -0.150340D-02 -0.712679D-02 -0.393714D-02 19(1) 0.199094D-01 -0.124455D-01 0.111933D-01 20(1) 0.110480D-01 -0.933618D-02 -0.486383D-02 21(1) 0.863811D-01 0.314820D-01 0.872804D-01 22(1) -0.894269D-02 0.609343D-02 -0.969755D-02 23(1) 0.155356D+00 0.823664D-01 0.154973D+00 24(1) 0.116296D+00 0.101241D+00 0.110949D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.730197D-03 0.462240D-02 0.662595D-03 2(2) -0.274268D-03 -0.152676D-02 -0.186231D-02 3(2) 0.156443D-02 -0.240783D-02 -0.268375D-03 4(2) -0.291278D-03 -0.137179D-04 0.529010D-04 5(2) 0.418888D-03 0.487657D-04 0.170523D-02 6(2) -0.663053D-03 0.150481D-02 -0.103983D-02 7(2) -0.105044D-01 0.647379D-02 0.924151D-02 8(2) -0.542565D-03 0.452587D-02 0.158377D-02 9(2) -0.276472D-02 0.359360D-02 -0.292862D-02 10(2) -0.131482D-02 0.308765D-02 -0.301926D-02 11(2) -0.872017D-03 0.836952D-03 -0.245263D-03 12(2) -0.687648D-03 -0.433812D-03 0.202223D-04 13(2) -0.350478D-03 0.100261D-02 0.469103D-03 14(2) -0.289751D-02 -0.350536D-02 0.169678D-02 15(2) -0.117249D-02 0.657707D-03 0.981417D-04 16(2) -0.127578D-02 0.207444D-02 -0.424235D-03 17(2) -0.176473D-02 0.118872D-03 0.512424D-03 18(2) -0.234295D-02 -0.127499D-02 -0.195153D-02 19(2) -0.641909D-02 0.133978D-01 -0.560191D-03 20(2) -0.107867D-03 -0.193170D-03 -0.723073D-03 21(2) -0.902000D-02 0.789920D-02 0.881860D-02 22(2) -0.238957D-03 -0.140051D-03 -0.355743D-03 23(2) -0.325898D-01 -0.307982D-02 -0.337284D-01 24(2) -0.783096D-02 0.338001D-02 -0.114947D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.254560D-05 0.168016D-03 -0.633821D-04 3(1) 1(1) 0.283823D-03 -0.342797D-03 0.132250D-03 3(1) 2(1) -0.374519D-03 -0.692048D-03 0.419522D-03 4(1) 1(1) 0.372821D-04 -0.411107D-03 0.812992D-04 4(1) 2(1) 0.339169D-03 0.859799D-03 -0.197033D-02 4(1) 3(1) 0.188047D-02 -0.179935D-03 -0.981289D-05 5(1) 1(1) -0.197946D-03 0.405200D-03 -0.202065D-03 5(1) 2(1) 0.257799D-03 0.448823D-03 0.363752D-03 5(1) 3(1) 0.294759D-03 0.355736D-03 -0.156370D-02 5(1) 4(1) 0.137477D-03 -0.642572D-03 -0.479401D-03 6(1) 1(1) 0.203281D-04 -0.535627D-04 0.391985D-05 6(1) 2(1) 0.808936D-04 -0.247277D-03 0.334018D-03 6(1) 3(1) 0.224117D-04 -0.306194D-04 -0.491520D-04 6(1) 4(1) -0.176640D-03 0.107374D-03 0.118916D-03 6(1) 5(1) -0.139852D-04 0.222838D-04 -0.145054D-04 7(1) 1(1) -0.365684D-03 0.368002D-03 0.115413D-03 7(1) 2(1) 0.492637D-04 0.104541D-03 0.311358D-03 7(1) 3(1) 0.162475D-02 -0.100984D-02 -0.118150D-02 7(1) 4(1) 0.114878D-02 -0.103141D-02 -0.639326D-03 7(1) 5(1) 0.848574D-03 -0.627480D-03 0.224148D-02 7(1) 6(1) 0.195702D-04 -0.930318D-04 0.775757D-04 8(1) 1(1) 0.218044D-03 0.362302D-03 0.515396D-05 8(1) 2(1) 0.497122D-03 0.843989D-03 -0.207149D-02 8(1) 3(1) 0.427181D-03 0.635689D-03 -0.183176D-03 8(1) 4(1) -0.468342D-03 -0.899746D-03 -0.605963D-03 8(1) 5(1) -0.170244D-04 -0.352578D-03 0.508116D-03 8(1) 6(1) -0.117032D-03 -0.927985D-06 0.205560D-03 8(1) 7(1) -0.174915D-03 -0.751906D-03 0.105174D-02 9(1) 1(1) -0.289356D-03 -0.241834D-02 -0.986574D-04 9(1) 2(1) -0.532575D-04 0.165950D-03 -0.112150D-02 9(1) 3(1) 0.268270D-03 0.603117D-04 0.283133D-03 9(1) 4(1) 0.257579D-03 -0.442045D-03 -0.485977D-03 9(1) 5(1) 0.727033D-03 0.816438D-04 -0.320237D-03 9(1) 6(1) -0.469362D-04 0.361105D-03 -0.220128D-03 9(1) 7(1) 0.161170D-02 0.201698D-02 -0.203134D-02 9(1) 8(1) 0.481873D-03 -0.312076D-03 -0.832656D-03 10(1) 1(1) 0.165238D-02 0.234091D-02 0.383463D-04 10(1) 2(1) -0.452490D-03 -0.404671D-03 -0.488275D-03 10(1) 3(1) -0.331850D-03 0.617771D-04 0.373071D-03 10(1) 4(1) -0.122737D-03 0.489083D-03 -0.353322D-03 10(1) 5(1) 0.170158D-03 -0.668147D-04 -0.260883D-03 10(1) 6(1) -0.633948D-04 -0.159600D-03 0.255073D-03 10(1) 7(1) -0.411832D-03 0.879214D-04 0.248215D-02 10(1) 8(1) -0.181439D-03 -0.234830D-04 -0.918647D-03 10(1) 9(1) 0.607329D-03 0.823075D-03 -0.501771D-02 11(1) 1(1) 0.110811D-02 0.750523D-03 -0.314232D-04 11(1) 2(1) 0.428040D-03 -0.261506D-03 0.103933D-02 11(1) 3(1) -0.326921D-03 0.693599D-05 -0.344418D-03 11(1) 4(1) -0.251792D-03 0.664540D-03 0.173252D-03 11(1) 5(1) -0.207957D-03 0.271633D-03 0.150407D-02 11(1) 6(1) -0.788981D-04 0.529645D-03 -0.472784D-03 11(1) 7(1) 0.488402D-03 -0.670234D-03 0.150492D-02 11(1) 8(1) -0.170376D-02 0.402851D-03 -0.360411D-03 11(1) 9(1) -0.750724D-03 0.482910D-03 0.242729D-03 11(1) 10(1) 0.193209D-03 0.135551D-02 0.566914D-03 12(1) 1(1) -0.560952D-03 -0.436088D-03 -0.905437D-04 12(1) 2(1) -0.819410D-03 -0.268978D-04 -0.549202D-03 12(1) 3(1) 0.276513D-03 -0.505350D-03 0.536959D-03 12(1) 4(1) -0.598278D-04 0.875731D-04 -0.451710D-03 12(1) 5(1) -0.170219D-03 0.160134D-03 -0.151445D-02 12(1) 6(1) -0.774301D-03 0.741156D-03 0.268431D-03 12(1) 7(1) 0.476717D-04 -0.488488D-03 -0.114511D-03 12(1) 8(1) -0.112631D-03 -0.822644D-04 0.143508D-03 12(1) 9(1) -0.500749D-03 0.422494D-03 0.388130D-03 12(1) 10(1) 0.558410D-03 -0.791614D-03 -0.120251D-03 12(1) 11(1) 0.459757D-03 -0.104456D-02 0.973445D-04 13(1) 1(1) -0.205943D-02 -0.132054D-02 0.157595D-03 13(1) 2(1) 0.261671D-03 -0.247136D-03 -0.191657D-03 13(1) 3(1) 0.678105D-03 -0.806843D-03 -0.398687D-03 13(1) 4(1) 0.104081D-03 -0.671353D-03 -0.551543D-03 13(1) 5(1) 0.694482D-03 -0.151217D-03 0.681857D-03 13(1) 6(1) 0.451841D-03 0.115235D-03 -0.497256D-03 13(1) 7(1) 0.106032D-03 0.395077D-03 0.934097D-03 13(1) 8(1) -0.106118D-02 0.632557D-04 -0.400626D-03 13(1) 9(1) 0.482563D-03 0.104090D-02 0.446478D-03 13(1) 10(1) 0.669422D-03 -0.241134D-02 -0.113942D-02 13(1) 11(1) 0.614935D-03 -0.200540D-02 -0.102148D-02 13(1) 12(1) 0.199074D-03 0.573196D-03 0.382683D-03 14(1) 1(1) 0.425850D-03 0.151561D-03 -0.332895D-03 14(1) 2(1) 0.380948D-03 -0.579891D-03 -0.828067D-03 14(1) 3(1) -0.575308D-03 0.185734D-03 0.929063D-03 14(1) 4(1) -0.171533D-03 0.799114D-03 -0.169322D-03 14(1) 5(1) -0.662941D-04 0.120083D-02 -0.225458D-02 14(1) 6(1) 0.809615D-03 -0.615615D-04 -0.728872D-03 14(1) 7(1) -0.503433D-03 -0.323325D-05 -0.208547D-03 14(1) 8(1) -0.514936D-03 -0.272172D-03 0.352156D-03 14(1) 9(1) -0.269460D-02 -0.303262D-03 -0.185571D-03 14(1) 10(1) 0.481745D-03 0.638864D-03 -0.131413D-02 14(1) 11(1) 0.115861D-02 -0.954691D-04 -0.701541D-03 14(1) 12(1) -0.646277D-03 -0.291771D-03 0.708642D-03 14(1) 13(1) -0.997353D-05 0.387143D-03 -0.454044D-03 15(1) 1(1) 0.721372D-03 0.163761D-03 -0.156387D-03 15(1) 2(1) -0.142326D-03 -0.107751D-02 -0.494132D-03 15(1) 3(1) 0.256899D-03 -0.107428D-02 0.299130D-03 15(1) 4(1) 0.490662D-03 0.778270D-03 -0.937633D-03 15(1) 5(1) 0.219380D-03 -0.468857D-03 -0.397895D-03 15(1) 6(1) 0.129366D-02 -0.940282D-03 -0.396828D-03 15(1) 7(1) 0.133178D-02 -0.250526D-03 0.477788D-03 15(1) 8(1) 0.313325D-03 0.397669D-03 0.155705D-02 15(1) 9(1) 0.105136D-02 -0.152142D-03 0.201021D-03 15(1) 10(1) 0.257975D-03 0.792932D-03 0.135238D-02 15(1) 11(1) -0.278816D-03 0.482224D-03 0.390286D-03 15(1) 12(1) -0.191120D-03 0.118368D-02 -0.746090D-03 15(1) 13(1) 0.509841D-03 -0.909540D-03 -0.689468D-03 15(1) 14(1) 0.140363D-02 0.193543D-02 -0.716204D-03 16(1) 1(1) -0.990767D-03 -0.400926D-04 0.131643D-03 16(1) 2(1) -0.131173D-03 -0.298160D-03 0.500629D-03 16(1) 3(1) -0.141523D-03 -0.246318D-03 0.518079D-03 16(1) 4(1) -0.476263D-04 0.122175D-02 0.408128D-03 16(1) 5(1) -0.876751D-03 0.840542D-03 0.245662D-03 16(1) 6(1) 0.107785D-02 -0.338008D-03 -0.603174D-03 16(1) 7(1) 0.543062D-03 -0.701866D-03 -0.362097D-03 16(1) 8(1) 0.615373D-03 -0.979363D-04 0.153877D-03 16(1) 9(1) -0.129421D-03 -0.110085D-04 0.750367D-03 16(1) 10(1) -0.390812D-04 -0.119100D-02 -0.122056D-02 16(1) 11(1) -0.111377D-02 0.149950D-02 0.162577D-04 16(1) 12(1) 0.193206D-03 0.172383D-03 0.405269D-03 16(1) 13(1) -0.835159D-03 0.149372D-02 0.144448D-02 16(1) 14(1) -0.511563D-03 -0.697686D-03 0.771710D-03 16(1) 15(1) -0.628460D-04 -0.909826D-04 -0.482537D-03 17(1) 1(1) -0.194572D-03 0.615729D-04 0.935628D-04 17(1) 2(1) 0.257664D-03 -0.562258D-03 0.839608D-03 17(1) 3(1) 0.235322D-03 -0.857281D-03 -0.163223D-03 17(1) 4(1) -0.110611D-03 0.649105D-03 -0.253174D-03 17(1) 5(1) -0.491543D-03 -0.576635D-03 0.839943D-03 17(1) 6(1) 0.973966D-03 -0.924044D-04 -0.580064D-03 17(1) 7(1) -0.785358D-03 0.859538D-04 -0.584594D-03 17(1) 8(1) -0.138420D-02 -0.585279D-03 0.237279D-03 17(1) 9(1) 0.318644D-03 0.144671D-02 -0.569727D-03 17(1) 10(1) -0.525527D-03 0.410495D-03 0.131901D-04 17(1) 11(1) 0.484391D-03 -0.205229D-02 -0.132093D-03 17(1) 12(1) -0.880485D-03 -0.639456D-03 -0.305235D-03 17(1) 13(1) -0.206943D-03 -0.763963D-03 0.861396D-04 17(1) 14(1) 0.148692D-02 0.402993D-02 -0.119289D-02 17(1) 15(1) -0.217639D-02 -0.174961D-02 0.695837D-03 17(1) 16(1) 0.109248D-03 -0.277094D-03 -0.490849D-03 18(1) 1(1) 0.348430D-03 -0.862111D-04 -0.228207D-03 18(1) 2(1) 0.413550D-03 -0.366891D-03 -0.113860D-03 18(1) 3(1) 0.564001D-03 -0.339500D-04 -0.596885D-03 18(1) 4(1) -0.652639D-03 -0.985458D-04 0.398466D-03 18(1) 5(1) 0.623670D-03 -0.129039D-03 -0.504584D-04 18(1) 6(1) 0.723122D-03 0.305789D-03 -0.744261D-03 18(1) 7(1) -0.280376D-03 0.244348D-03 0.462577D-03 18(1) 8(1) 0.549399D-03 0.171450D-02 -0.239164D-02 18(1) 9(1) 0.536867D-05 -0.633949D-03 -0.150527D-03 18(1) 10(1) 0.682507D-04 -0.218837D-03 0.491358D-03 18(1) 11(1) 0.513475D-04 -0.343471D-03 0.629920D-03 18(1) 12(1) 0.101660D-02 -0.100796D-02 -0.438581D-03 18(1) 13(1) -0.833545D-04 -0.247915D-03 -0.139716D-03 18(1) 14(1) -0.175191D-02 -0.101631D-02 0.462402D-03 18(1) 15(1) 0.529879D-04 0.122790D-02 -0.243600D-03 18(1) 16(1) -0.550757D-04 -0.383908D-03 -0.511180D-03 18(1) 17(1) -0.407322D-04 0.122221D-02 -0.101378D-02 19(1) 1(1) 0.792695D-04 0.337600D-03 0.214283D-03 19(1) 2(1) 0.244682D-03 0.135900D-04 -0.345138D-03 19(1) 3(1) -0.152190D-03 0.537463D-03 0.610774D-03 19(1) 4(1) 0.344844D-03 -0.192099D-03 0.241743D-03 19(1) 5(1) -0.613938D-03 0.526838D-03 -0.413675D-03 19(1) 6(1) -0.341869D-03 0.691973D-03 -0.233085D-03 19(1) 7(1) 0.323877D-03 -0.302202D-03 -0.610613D-03 19(1) 8(1) -0.497988D-03 0.131212D-02 0.601874D-03 19(1) 9(1) 0.543617D-03 -0.676158D-03 0.305028D-03 19(1) 10(1) 0.233987D-03 -0.154109D-03 -0.789361D-04 19(1) 11(1) 0.136985D-02 -0.712162D-03 -0.756052D-03 19(1) 12(1) -0.160827D-03 -0.624199D-04 -0.178763D-05 19(1) 13(1) -0.120456D-02 0.534219D-03 0.383026D-03 19(1) 14(1) -0.461504D-03 -0.242774D-03 0.124503D-02 19(1) 15(1) -0.227688D-03 -0.895933D-04 0.821001D-03 19(1) 16(1) 0.751842D-03 0.114978D-03 0.663636D-04 19(1) 17(1) -0.101859D-02 -0.317157D-03 0.701511D-03 19(1) 18(1) 0.102588D-01 0.858522D-02 -0.258949D-02 20(1) 1(1) -0.361817D-03 0.328746D-03 0.267667D-03 20(1) 2(1) -0.409311D-03 -0.142341D-02 -0.489489D-03 20(1) 3(1) -0.144401D-02 -0.115993D-03 -0.308437D-03 20(1) 4(1) -0.507936D-03 0.850883D-03 -0.217344D-03 20(1) 5(1) 0.100851D-02 0.205013D-03 0.286729D-03 20(1) 6(1) -0.240943D-03 0.389535D-03 -0.106777D-03 20(1) 7(1) -0.321687D-04 0.109500D-04 0.956509D-03 20(1) 8(1) 0.264157D-03 0.849794D-03 -0.168471D-02 20(1) 9(1) -0.129591D-02 -0.833004D-03 0.325227D-03 20(1) 10(1) 0.297062D-03 -0.941342D-03 0.460260D-03 20(1) 11(1) 0.141256D-02 -0.975125D-03 -0.207676D-04 20(1) 12(1) 0.106205D-02 -0.492371D-04 -0.427562D-03 20(1) 13(1) 0.763603D-03 0.162301D-04 0.975596D-04 20(1) 14(1) -0.162213D-03 0.765898D-03 0.543185D-03 20(1) 15(1) 0.119292D-02 0.293822D-03 0.478082D-03 20(1) 16(1) -0.124197D-01 -0.883880D-02 0.410051D-02 20(1) 17(1) 0.338642D-02 -0.759976D-03 -0.107562D-02 20(1) 18(1) -0.923297D-03 -0.738605D-03 0.487113D-03 20(1) 19(1) 0.132383D-02 0.337606D-02 0.431808D-03 21(1) 1(1) 0.413126D-02 0.408998D-02 0.265712D-02 21(1) 2(1) 0.451590D-04 -0.336960D-03 -0.269177D-03 21(1) 3(1) 0.773586D-03 -0.126124D-02 0.323655D-03 21(1) 4(1) 0.249672D-04 -0.183587D-03 -0.470554D-04 21(1) 5(1) 0.134903D-03 0.624314D-03 -0.484910D-03 21(1) 6(1) 0.108596D-02 0.459012D-03 -0.111000D-02 21(1) 7(1) -0.229143D-03 -0.787784D-04 -0.667590D-03 21(1) 8(1) 0.589869D-03 0.376582D-03 -0.244435D-03 21(1) 9(1) -0.179909D-02 -0.741869D-03 0.247905D-03 21(1) 10(1) 0.356573D-02 0.459510D-03 0.839880D-03 21(1) 11(1) 0.162751D-02 0.397818D-03 0.979001D-04 21(1) 12(1) 0.739700D-03 -0.768490D-04 0.174456D-03 21(1) 13(1) -0.506067D-02 -0.232721D-02 0.639657D-03 21(1) 14(1) -0.350283D-03 -0.590465D-03 0.220736D-02 21(1) 15(1) 0.602453D-02 0.579603D-02 -0.451941D-02 21(1) 16(1) -0.399654D-02 -0.452237D-02 0.972602D-03 21(1) 17(1) -0.838469D-03 0.276490D-02 -0.902896D-03 21(1) 18(1) 0.446049D-02 0.314783D-02 -0.263289D-02 21(1) 19(1) 0.136819D-02 0.273664D-02 -0.706839D-03 21(1) 20(1) -0.929989D-02 -0.635855D-02 0.354259D-02 22(1) 1(1) -0.668740D-03 -0.662713D-03 -0.565131D-03 22(1) 2(1) -0.612597D-03 -0.445617D-03 -0.687685D-03 22(1) 3(1) 0.125800D-02 -0.589858D-03 0.883167D-03 22(1) 4(1) 0.110381D-02 -0.295460D-03 0.736330D-03 22(1) 5(1) -0.826774D-03 0.735832D-03 -0.158665D-03 22(1) 6(1) -0.328953D-04 -0.305583D-03 0.423215D-04 22(1) 7(1) 0.128457D-04 -0.328855D-03 -0.614384D-03 22(1) 8(1) -0.273170D-03 0.485400D-03 -0.697761D-03 22(1) 9(1) 0.975830D-04 -0.579630D-03 -0.677015D-03 22(1) 10(1) -0.134754D-02 -0.464414D-03 0.776025D-04 22(1) 11(1) -0.202491D-02 0.563655D-03 -0.296575D-03 22(1) 12(1) 0.310653D-03 -0.719824D-03 -0.115979D-03 22(1) 13(1) -0.481966D-03 -0.389281D-03 -0.570057D-03 22(1) 14(1) -0.214668D-02 0.772473D-03 -0.152986D-03 22(1) 15(1) 0.231136D-02 -0.858494D-03 0.199438D-03 22(1) 16(1) 0.147855D-02 0.407352D-02 -0.147333D-02 22(1) 17(1) 0.290750D-04 0.939024D-03 0.147139D-03 22(1) 18(1) -0.280174D-02 -0.306079D-02 0.585020D-03 22(1) 19(1) 0.167067D-02 0.285621D-02 0.913715D-03 22(1) 20(1) 0.760022D-03 -0.524940D-03 -0.903698D-03 22(1) 21(1) 0.344017D-02 -0.659928D-02 0.235282D-02 23(1) 1(1) 0.134565D-02 0.219223D-02 0.169928D-02 23(1) 2(1) -0.119675D-02 0.131366D-02 0.346160D-03 23(1) 3(1) -0.309295D-03 0.296158D-03 -0.411340D-03 23(1) 4(1) 0.161776D-03 -0.129265D-03 -0.545251D-03 23(1) 5(1) 0.114998D-02 -0.109583D-03 0.437960D-03 23(1) 6(1) -0.487643D-03 -0.790633D-03 -0.165029D-03 23(1) 7(1) -0.162554D-03 -0.240290D-03 -0.132170D-03 23(1) 8(1) 0.558562D-04 -0.566619D-03 0.144980D-02 23(1) 9(1) -0.254814D-02 -0.152756D-02 0.856505D-03 23(1) 10(1) 0.222938D-02 0.139947D-02 0.127313D-03 23(1) 11(1) 0.119307D-02 0.735809D-03 -0.694635D-03 23(1) 12(1) -0.342574D-02 0.262714D-02 -0.278163D-03 23(1) 13(1) 0.631245D-03 0.179773D-03 -0.639256D-03 23(1) 14(1) 0.143287D-02 -0.596340D-04 0.628987D-03 23(1) 15(1) 0.608708D-03 0.296259D-02 -0.660929D-03 23(1) 16(1) -0.617350D-03 0.344440D-03 0.597050D-03 23(1) 17(1) 0.222032D-02 0.745024D-03 0.258331D-03 23(1) 18(1) 0.232215D-02 0.453919D-02 0.624620D-03 23(1) 19(1) -0.633227D-03 -0.960486D-03 0.737806D-04 23(1) 20(1) -0.252271D-02 -0.311365D-02 0.342977D-02 23(1) 21(1) 0.271714D-02 0.531673D-02 0.183594D-01 23(1) 22(1) 0.162820D-02 0.386509D-02 0.193103D-03 24(1) 1(1) 0.266989D-02 0.377761D-02 0.104618D-02 24(1) 2(1) -0.841512D-03 0.401641D-03 -0.462365D-03 24(1) 3(1) -0.274862D-04 -0.161374D-03 0.529470D-03 24(1) 4(1) -0.495546D-03 -0.887899D-03 0.461418D-03 24(1) 5(1) -0.149934D-02 0.818356D-03 0.174476D-02 24(1) 6(1) -0.186493D-03 -0.112612D-02 0.435130D-03 24(1) 7(1) -0.732364D-03 -0.232928D-03 -0.527654D-03 24(1) 8(1) 0.425808D-03 -0.131461D-03 0.225399D-03 24(1) 9(1) -0.762955D-03 -0.177581D-02 -0.289447D-03 24(1) 10(1) 0.341137D-02 0.211320D-02 0.178699D-02 24(1) 11(1) 0.449781D-02 0.211636D-02 -0.196624D-02 24(1) 12(1) 0.281497D-03 0.516977D-03 -0.489549D-03 24(1) 13(1) 0.126723D-03 0.194787D-02 -0.202516D-02 24(1) 14(1) 0.422656D-02 0.563152D-03 -0.774430D-03 24(1) 15(1) -0.142311D-03 0.318271D-02 0.481649D-03 24(1) 16(1) -0.696299D-02 -0.135711D-01 -0.401221D-02 24(1) 17(1) -0.369727D-02 -0.433242D-02 0.696380D-03 24(1) 18(1) 0.155389D-02 0.935645D-03 -0.197652D-03 24(1) 19(1) -0.216422D-03 -0.244202D-02 -0.150166D-02 24(1) 20(1) 0.562019D-02 -0.182101D-02 0.473250D-02 24(1) 21(1) 0.230971D-01 0.105922D-01 0.255439D-01 24(1) 22(1) 0.154015D-01 0.361742D-02 0.150607D-01 24(1) 23(1) -0.357110D-01 -0.273501D-02 -0.425837D-01 ================================================== 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) 3789.743 3605.809 27.62067705 25.58571036 2(1) 3115.433 2978.802 9.49441702 10.68033149 3(1) 3067.843 2947.253 33.56370733 31.91452110 4(1) 3055.973 2940.147 4.02878386 16.61866874 5(1) 3001.845 2843.593 44.93822889 27.85180923 6(1) 2672.888 2540.826 0.78609301 1.35786769 7(1) 1496.603 1456.111 2.34429915 2.10220524 8(1) 1455.135 1416.495 9.45250841 10.06542866 9(1) 1412.082 1385.652 36.88468970 34.17867817 10(1) 1386.313 1337.638 7.48075312 0.62413414 11(1) 1310.828 1281.904 22.42672994 17.98104764 12(1) 1235.643 1205.571 4.66948711 5.59927329 13(1) 1183.518 1158.607 12.39943117 11.07460658 14(1) 1074.964 1047.409 85.38398478 94.15672559 15(1) 1065.358 1036.081 21.59895794 7.56187231 16(1) 945.797 931.675 20.06988974 17.62807189 17(1) 902.355 877.697 4.39296935 4.38158852 18(1) 758.535 750.539 1.88479025 0.83320711 19(1) 648.463 634.340 7.02316655 6.95004482 20(1) 468.290 471.975 10.66497823 1.77995519 21(1) 390.376 359.879 93.70170050 93.65853253 22(1) 271.056 267.211 0.76096881 0.91367251 23(1) 165.122 -42.777 46.28452260 38.05603437 24(1) 128.414 55.949 25.17251096 32.69386211 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7579.487 7028.697 2.54268538 2(2) 6230.866 5883.705 0.55972070 3(2) 6135.686 5781.972 0.77876190 4(2) 6111.946 5852.099 0.00832358 5(2) 6003.690 5644.803 0.28206831 6(2) 5345.776 4970.226 0.30467431 7(2) 2993.207 2911.739 11.20632310 8(2) 2910.269 2815.460 1.06170718 9(2) 2824.164 2734.598 1.29020225 10(2) 2772.626 2676.378 0.88322439 11(2) 2621.657 2549.331 0.06279545 12(2) 2471.287 2403.636 0.02574722 13(2) 2367.036 2315.758 0.05055645 14(2) 2149.927 2078.737 0.79318018 15(2) 2130.717 2074.154 0.06102948 16(2) 1891.594 1862.113 0.18427474 17(2) 1804.710 1752.389 0.09623057 18(2) 1517.071 1500.447 0.26542290 19(2) 1296.925 1260.031 4.50991915 20(2) 936.581 928.169 0.00859442 21(2) 780.753 682.807 2.44950720 22(2) 542.113 533.246 0.00175531 23(2) 330.243 -245.685 8.78956744 24(2) 256.828 98.140 0.32560859 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6905.176 6583.376 0.00343857 3(1) 1(1) 6857.586 6540.472 0.02283103 3(1) 2(1) 6183.276 5886.065 0.07579745 4(1) 1(1) 6845.716 6537.931 0.01874098 4(1) 2(1) 6171.406 5834.244 0.44750436 4(1) 3(1) 6123.816 5797.915 0.33506846 5(1) 1(1) 6791.588 6475.056 0.02560624 5(1) 2(1) 6117.278 5845.238 0.03788404 5(1) 3(1) 6069.688 5781.211 0.24890202 5(1) 4(1) 6057.818 5791.101 0.06204827 6(1) 1(1) 6462.631 6147.556 0.00032829 6(1) 2(1) 5788.321 5516.013 0.01601253 6(1) 3(1) 5740.731 5476.056 0.00034193 6(1) 4(1) 5728.861 5471.781 0.00503945 6(1) 5(1) 5674.733 5414.396 0.00007914 7(1) 1(1) 5286.347 5062.163 0.02315610 7(1) 2(1) 4612.036 4430.767 0.00791426 7(1) 3(1) 4564.447 4384.698 0.35897429 7(1) 4(1) 4552.577 4384.701 0.19826676 7(1) 5(1) 4498.448 4302.396 0.42765899 7(1) 6(1) 4169.491 3996.721 0.00097447 8(1) 1(1) 5244.878 5022.455 0.01454519 8(1) 2(1) 4570.568 4371.941 0.37173468 8(1) 3(1) 4522.978 4350.884 0.04369414 8(1) 4(1) 4511.108 4347.573 0.09829089 8(1) 5(1) 4456.980 4289.499 0.02658984 8(1) 6(1) 4128.023 3956.370 0.00358487 8(1) 7(1) 2951.738 2871.490 0.07915068 9(1) 1(1) 5201.825 4981.365 0.47931892 9(1) 2(1) 4527.515 4350.639 0.09075556 9(1) 3(1) 4479.925 4308.577 0.01086866 9(1) 4(1) 4468.055 4305.795 0.03471953 9(1) 5(1) 4413.927 4266.825 0.04406998 9(1) 6(1) 4084.970 3916.413 0.01148308 9(1) 7(1) 2908.685 2829.443 0.49449822 9(1) 8(1) 2867.217 2790.724 0.04622866 10(1) 1(1) 5176.056 4943.067 0.65733226 10(1) 2(1) 4501.746 4320.462 0.04246366 10(1) 3(1) 4454.156 4280.007 0.01754417 10(1) 4(1) 4442.286 4276.360 0.02625356 10(1) 5(1) 4388.158 4223.273 0.00694030 10(1) 6(1) 4059.201 3886.429 0.00595093 10(1) 7(1) 2882.916 2797.412 0.28713969 10(1) 8(1) 2841.448 2760.255 0.03921890 10(1) 9(1) 2798.395 2707.946 1.14998346 11(1) 1(1) 5100.572 4881.909 0.14168680 11(1) 2(1) 4426.261 4250.178 0.09166554 11(1) 3(1) 4378.672 4213.462 0.01538995 11(1) 4(1) 4366.801 4213.773 0.03650942 11(1) 5(1) 4312.673 4151.970 0.15997550 11(1) 6(1) 3983.716 3819.931 0.03156570 11(1) 7(1) 2807.432 2733.696 0.13070794 11(1) 8(1) 2765.963 2694.572 0.13941752 11(1) 9(1) 2722.910 2650.227 0.03672525 11(1) 10(1) 2697.141 2621.625 0.09323667 12(1) 1(1) 5025.387 4807.201 0.03993913 12(1) 2(1) 4351.076 4177.223 0.06587265 12(1) 3(1) 4303.486 4139.077 0.04156869 12(1) 4(1) 4291.616 4132.935 0.01440920 12(1) 5(1) 4237.488 4076.937 0.15503120 12(1) 6(1) 3908.531 3745.190 0.07404821 12(1) 7(1) 2732.247 2659.749 0.01094059 12(1) 8(1) 2690.778 2619.694 0.00169897 12(1) 9(1) 2647.725 2578.997 0.02421909 12(1) 10(1) 2621.956 2546.457 0.03929674 12(1) 11(1) 2546.472 2474.804 0.05257958 13(1) 1(1) 4973.261 4761.149 0.46337885 13(1) 2(1) 4298.951 4133.296 0.01113000 13(1) 3(1) 4251.361 4095.263 0.08421034 13(1) 4(1) 4239.491 4091.263 0.05073409 13(1) 5(1) 4185.363 4030.188 0.06331397 13(1) 6(1) 3856.406 3700.531 0.02784817 13(1) 7(1) 2680.122 2615.004 0.04403588 13(1) 8(1) 2638.653 2575.199 0.05382208 13(1) 9(1) 2595.600 2526.772 0.06201996 13(1) 10(1) 2569.831 2498.411 0.30591268 13(1) 11(1) 2494.346 2433.235 0.21448406 13(1) 12(1) 2419.161 2363.424 0.01969675 14(1) 1(1) 4864.707 4649.895 0.02373014 14(1) 2(1) 4190.397 4018.492 0.07594938 14(1) 3(1) 4142.807 3980.469 0.07919791 14(1) 4(1) 4130.937 3974.935 0.04484551 14(1) 5(1) 4076.809 3919.896 0.41448903 14(1) 6(1) 3747.852 3583.470 0.06908722 14(1) 7(1) 2571.567 2497.732 0.01201110 14(1) 8(1) 2530.098 2457.963 0.01843948 14(1) 9(1) 2487.046 2413.780 0.28876136 14(1) 10(1) 2461.277 2382.858 0.09134441 14(1) 11(1) 2385.792 2320.540 0.06928272 14(1) 12(1) 2310.607 2246.336 0.03655850 14(1) 13(1) 2258.482 2198.210 0.01267773 15(1) 1(1) 4855.102 4647.503 0.04302375 15(1) 2(1) 4180.791 4012.975 0.09263531 15(1) 3(1) 4133.201 3975.179 0.08430218 15(1) 4(1) 4121.331 3970.051 0.11094183 15(1) 5(1) 4067.203 3912.637 0.02700952 15(1) 6(1) 3738.246 3576.484 0.15725588 15(1) 7(1) 2561.962 2491.554 0.08330684 15(1) 8(1) 2520.493 2451.854 0.10643946 15(1) 9(1) 2477.440 2410.627 0.04563185 15(1) 10(1) 2451.671 2381.468 0.09734819 15(1) 11(1) 2376.187 2317.004 0.01735764 15(1) 12(1) 2301.002 2243.323 0.07244932 15(1) 13(1) 2248.876 2196.963 0.05559277 15(1) 14(1) 2140.322 2080.003 0.20981753 16(1) 1(1) 4735.540 4534.665 0.07347573 16(1) 2(1) 4061.230 3907.405 0.02257311 16(1) 3(1) 4013.640 3864.312 0.02184683 16(1) 4(1) 4001.770 3862.189 0.10391888 16(1) 5(1) 3947.642 3803.240 0.09457484 16(1) 6(1) 3618.685 3470.520 0.09216124 16(1) 7(1) 2442.400 2381.859 0.03543410 16(1) 8(1) 2400.932 2347.616 0.01566144 16(1) 9(1) 2357.879 2306.867 0.02166450 16(1) 10(1) 2332.110 2276.401 0.10726632 16(1) 11(1) 2256.625 2208.216 0.12477627 16(1) 12(1) 2181.440 2133.432 0.00799077 16(1) 13(1) 2129.315 2093.542 0.17003027 16(1) 14(1) 2020.761 1974.442 0.04297346 16(1) 15(1) 2011.155 1967.403 0.00780798 17(1) 1(1) 4692.098 4481.777 0.00365820 17(1) 2(1) 4017.788 3854.083 0.06787258 17(1) 3(1) 3970.198 3813.247 0.05044834 17(1) 4(1) 3958.328 3808.740 0.03069581 17(1) 5(1) 3904.200 3750.808 0.07772579 17(1) 6(1) 3575.243 3415.668 0.07155502 17(1) 7(1) 2398.958 2332.473 0.03648521 17(1) 8(1) 2357.489 2292.706 0.08594691 17(1) 9(1) 2314.437 2251.156 0.09183520 17(1) 10(1) 2288.668 2221.938 0.01600703 17(1) 11(1) 2213.183 2153.827 0.15570098 17(1) 12(1) 2137.998 2080.561 0.04303675 17(1) 13(1) 2085.873 2036.206 0.02090206 17(1) 14(1) 1977.318 1917.586 0.61716811 17(1) 15(1) 1967.713 1914.074 0.25671405 17(1) 16(1) 1848.152 1805.824 0.00964014 18(1) 1(1) 4548.279 4360.559 0.01277534 18(1) 2(1) 3873.968 3722.770 0.01920722 18(1) 3(1) 3826.379 3684.921 0.04031110 18(1) 4(1) 3814.508 3679.436 0.03541889 18(1) 5(1) 3760.380 3625.936 0.02396671 18(1) 6(1) 3431.423 3286.329 0.06228435 18(1) 7(1) 2255.139 2205.361 0.01258178 18(1) 8(1) 2213.670 2159.694 0.31341545 18(1) 9(1) 2170.617 2125.343 0.01461315 18(1) 10(1) 2144.848 2096.017 0.00997860 18(1) 11(1) 2069.364 2031.298 0.01702016 18(1) 12(1) 1994.179 1957.385 0.07106109 18(1) 13(1) 1942.053 1910.406 0.00272033 18(1) 14(1) 1833.499 1793.035 0.12531900 18(1) 15(1) 1823.894 1786.143 0.04540875 18(1) 16(1) 1704.332 1683.164 0.01122248 18(1) 17(1) 1660.890 1628.022 0.06652247 19(1) 1(1) 4438.206 4240.379 0.01141107 19(1) 2(1) 3763.896 3611.499 0.01047899 19(1) 3(1) 3716.306 3569.356 0.03959893 19(1) 4(1) 3704.436 3566.124 0.01237351 19(1) 5(1) 3650.307 3508.263 0.04690530 19(1) 6(1) 3321.351 3174.728 0.03341924 19(1) 7(1) 2145.066 2089.307 0.01925421 19(1) 8(1) 2103.597 2049.298 0.07738761 19(1) 9(1) 2060.545 2010.293 0.02753334 19(1) 10(1) 2034.776 1979.450 0.00271607 19(1) 11(1) 1959.291 1910.963 0.09145486 19(1) 12(1) 1884.106 1836.405 0.00088518 19(1) 13(1) 1831.981 1793.947 0.05470527 19(1) 14(1) 1723.426 1677.037 0.04948244 19(1) 15(1) 1713.821 1671.713 0.01986837 19(1) 16(1) 1594.260 1564.285 0.01476591 19(1) 17(1) 1550.817 1509.236 0.03984421 19(1) 18(1) 1406.998 1379.558 4.14765949 20(1) 1(1) 4258.034 4071.205 0.02047978 20(1) 2(1) 3583.724 3439.229 0.13551971 20(1) 3(1) 3536.134 3399.616 0.12077376 20(1) 4(1) 3524.264 3395.282 0.05659127 20(1) 5(1) 3470.135 3338.727 0.06170982 20(1) 6(1) 3141.178 3004.524 0.01076225 20(1) 7(1) 1964.894 1919.047 0.02846876 20(1) 8(1) 1923.425 1879.582 0.11049561 20(1) 9(1) 1880.373 1838.186 0.07379596 20(1) 10(1) 1854.603 1809.980 0.03476901 20(1) 11(1) 1779.119 1743.043 0.08317426 20(1) 12(1) 1703.934 1668.269 0.03547701 20(1) 13(1) 1651.809 1623.827 0.01559040 20(1) 14(1) 1543.254 1505.574 0.02213743 20(1) 15(1) 1533.649 1502.137 0.04227720 20(1) 16(1) 1414.087 1396.816 5.63665692 20(1) 17(1) 1370.645 1340.770 0.28665803 20(1) 18(1) 1226.826 1214.853 0.03217188 20(1) 19(1) 1116.753 1097.780 0.23709493 21(1) 1(1) 4180.120 4000.990 2.64712765 21(1) 2(1) 3505.810 3338.331 0.01016554 21(1) 3(1) 3458.220 3296.329 0.12245218 21(1) 4(1) 3446.350 3293.946 0.00194922 21(1) 5(1) 3392.221 3248.187 0.03382827 21(1) 6(1) 3063.264 2903.710 0.12329900 21(1) 7(1) 1886.980 1820.411 0.01486935 21(1) 8(1) 1845.511 1781.233 0.01585082 21(1) 9(1) 1802.459 1735.522 0.10816451 21(1) 10(1) 1776.689 1711.436 0.37778425 21(1) 11(1) 1701.205 1647.834 0.07516232 21(1) 12(1) 1626.020 1576.299 0.01489478 21(1) 13(1) 1573.895 1529.458 0.77860117 21(1) 14(1) 1465.340 1408.310 0.12187221 21(1) 15(1) 1455.735 1404.810 2.05461254 21(1) 16(1) 1336.173 1303.115 0.78861202 21(1) 17(1) 1292.731 1246.320 0.18493561 21(1) 18(1) 1148.912 1107.520 0.65888698 21(1) 19(1) 1038.839 999.271 0.15956979 21(1) 20(1) 858.667 823.810 1.86063657 22(1) 1(1) 4060.800 3873.550 0.07563661 22(1) 2(1) 3386.489 3243.234 0.05497717 22(1) 3(1) 3338.900 3203.114 0.14059650 22(1) 4(1) 3327.029 3199.284 0.09573744 22(1) 5(1) 3272.901 3140.782 0.06358677 22(1) 6(1) 2943.944 2807.654 0.00437642 22(1) 7(1) 1767.660 1723.457 0.01355800 22(1) 8(1) 1726.191 1683.593 0.02173249 22(1) 9(1) 1683.138 1642.836 0.02138566 22(1) 10(1) 1657.369 1612.472 0.05320572 22(1) 11(1) 1581.885 1545.751 0.11279222 22(1) 12(1) 1506.700 1472.318 0.01497579 22(1) 13(1) 1454.574 1427.821 0.01638896 22(1) 14(1) 1346.020 1310.983 0.11099877 22(1) 15(1) 1336.415 1306.049 0.12942186 22(1) 16(1) 1216.853 1198.487 0.40661360 22(1) 17(1) 1173.411 1142.407 0.01672907 22(1) 18(1) 1029.592 1017.497 0.28935147 22(1) 19(1) 919.519 902.639 0.17225108 22(1) 20(1) 739.347 733.756 0.01984222 22(1) 21(1) 661.433 635.509 0.62696917 23(1) 1(1) 3954.865 3551.443 0.54660847 23(1) 2(1) 3280.555 2938.174 0.15595882 23(1) 3(1) 3232.965 2893.572 0.01652118 23(1) 4(1) 3221.095 2891.124 0.01592694 23(1) 5(1) 3166.966 2824.841 0.06982051 23(1) 6(1) 2838.010 2485.024 0.03582132 23(1) 7(1) 1661.725 1415.725 0.00233006 23(1) 8(1) 1620.256 1376.126 0.05406599 23(1) 9(1) 1577.204 1335.590 0.20677123 23(1) 10(1) 1551.435 1299.215 0.14611660 23(1) 11(1) 1475.950 1233.752 0.04889707 23(1) 12(1) 1400.765 1155.075 0.35007013 23(1) 13(1) 1348.640 1121.837 0.01525016 23(1) 14(1) 1240.085 997.619 0.03961837 23(1) 15(1) 1230.480 1002.107 0.15553632 23(1) 16(1) 1110.919 886.010 0.01228529 23(1) 17(1) 1067.476 825.073 0.07417704 23(1) 18(1) 923.657 725.077 0.30983316 23(1) 19(1) 813.584 592.733 0.01275633 23(1) 20(1) 633.412 422.326 0.19028181 23(1) 21(1) 555.498 343.065 2.07067579 23(1) 22(1) 436.178 218.678 0.06242328 24(1) 1(1) 3918.157 3658.590 1.33266350 24(1) 2(1) 3243.847 3032.273 0.05319248 24(1) 3(1) 3196.257 2991.336 0.01487825 24(1) 4(1) 3184.387 2987.702 0.06032591 24(1) 5(1) 3130.259 2929.541 0.28284148 24(1) 6(1) 2801.302 2589.876 0.06258663 24(1) 7(1) 1625.017 1511.112 0.02126617 24(1) 8(1) 1583.548 1472.143 0.00594569 24(1) 9(1) 1540.496 1431.860 0.08856288 24(1) 10(1) 1514.727 1400.808 0.43773504 24(1) 11(1) 1439.242 1334.644 0.61761035 24(1) 12(1) 1364.057 1260.862 0.01196860 24(1) 13(1) 1311.932 1215.669 0.15575209 24(1) 14(1) 1203.377 1098.521 0.33410057 24(1) 15(1) 1193.772 1092.895 0.18374341 24(1) 16(1) 1074.211 989.754 3.98709610 24(1) 17(1) 1030.769 931.808 0.49682496 24(1) 18(1) 886.949 805.271 0.04341322 24(1) 19(1) 776.876 691.278 0.09252696 24(1) 20(1) 596.704 518.520 0.48113891 24(1) 21(1) 518.790 422.988 8.89229947 24(1) 22(1) 399.470 319.094 2.46548287 24(1) 23(1) 293.535 -85.507 4.28720680 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) 3789.743 3605.809 29.07581747 28.30753865 2(1) 3115.433 2978.802 12.15786405 14.30377161 3(1) 3067.843 2947.253 43.64597290 43.19945455 4(1) 3055.973 2940.147 5.25934729 22.54938080 5(1) 3001.845 2843.593 59.72210415 39.07449911 6(1) 2672.888 2540.826 1.17327705 2.13201322 7(1) 1496.603 1456.111 6.24904562 5.75954273 8(1) 1455.135 1416.495 25.91500600 28.34815035 9(1) 1412.082 1385.652 104.20621022 98.40305036 10(1) 1386.313 1337.638 21.52739271 1.86143023 11(1) 1310.828 1281.904 68.25390731 55.95860159 12(1) 1235.643 1205.571 15.07590813 18.52875936 13(1) 1183.518 1158.607 41.79595699 38.13287481 14(1) 1074.964 1047.409 316.87651125 358.62652800 15(1) 1065.358 1036.081 80.88062719 29.11675952 16(1) 945.797 931.675 84.65535870 75.48272142 17(1) 902.355 877.697 19.42174388 19.91564982 18(1) 758.535 750.539 9.91275993 4.42881091 19(1) 648.463 634.340 43.20713737 43.70917890 20(1) 468.290 471.975 90.85567715 15.04516881 21(1) 390.376 359.879 957.57156226 1038.24135782 22(1) 271.056 267.211 11.19991163 13.64090968 23(1) 165.122 -42.777 1118.25137120 3549.15448127 24(1) 128.414 55.949 782.02782420 2331.20634311 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7579.487 7028.697 1.44319555 2(2) 6230.866 5883.705 0.37951404 3(2) 6135.686 5781.972 0.53732387 4(2) 6111.946 5852.099 0.00567422 5(2) 6003.690 5644.803 0.19934848 6(2) 5345.776 4970.226 0.24454967 7(2) 2993.207 2911.739 15.35387759 8(2) 2910.269 2815.460 1.50439830 9(2) 2824.164 2734.598 1.88222557 10(2) 2772.626 2676.378 1.31653089 11(2) 2621.657 2549.331 0.09826739 12(2) 2471.287 2403.636 0.04273356 13(2) 2367.036 2315.758 0.08709452 14(2) 2149.927 2078.737 1.52222787 15(2) 2130.717 2074.154 0.11738321 16(2) 1891.594 1862.113 0.39479103 17(2) 1804.710 1752.389 0.21907357 18(2) 1517.071 1500.447 0.70570807 19(2) 1296.925 1260.031 14.27890938 20(2) 936.581 928.169 0.03694000 21(2) 780.753 682.807 14.31159901 22(2) 542.113 533.246 0.01313206 23(2) 330.243 -245.685 142.72384467 24(2) 256.828 98.140 13.23603037 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6905.176 6583.376 0.00208370 3(1) 1(1) 6857.586 6540.472 0.01392592 3(1) 2(1) 6183.276 5886.065 0.05137323 4(1) 1(1) 6845.716 6537.931 0.01143561 4(1) 2(1) 6171.406 5834.244 0.30599905 4(1) 3(1) 6123.816 5797.915 0.23055211 5(1) 1(1) 6791.588 6475.056 0.01577646 5(1) 2(1) 6117.278 5845.238 0.02585601 5(1) 3(1) 6069.688 5781.211 0.17175800 5(1) 4(1) 6057.818 5791.101 0.04274408 6(1) 1(1) 6462.631 6147.556 0.00021304 6(1) 2(1) 5788.321 5516.013 0.01158089 6(1) 3(1) 5740.731 5476.056 0.00024910 6(1) 4(1) 5728.861 5471.781 0.00367419 6(1) 5(1) 5674.733 5414.396 0.00005831 7(1) 1(1) 5286.347 5062.163 0.01824890 7(1) 2(1) 4612.036 4430.767 0.00712588 7(1) 3(1) 4564.447 4384.698 0.32661116 7(1) 4(1) 4552.577 4384.701 0.18039203 7(1) 5(1) 4498.448 4302.396 0.39654694 7(1) 6(1) 4169.491 3996.721 0.00097268 8(1) 1(1) 5244.878 5022.455 0.01155343 8(1) 2(1) 4570.568 4371.941 0.33920809 8(1) 3(1) 4522.978 4350.884 0.04006388 8(1) 4(1) 4511.108 4347.573 0.09019320 8(1) 5(1) 4456.980 4289.499 0.02472957 8(1) 6(1) 4128.023 3956.370 0.00361480 8(1) 7(1) 2951.738 2871.490 0.10996505 9(1) 1(1) 5201.825 4981.365 0.38386953 9(1) 2(1) 4527.515 4350.639 0.08321998 9(1) 3(1) 4479.925 4308.577 0.01006351 9(1) 4(1) 4468.055 4305.795 0.03216829 9(1) 5(1) 4413.927 4266.825 0.04120457 9(1) 6(1) 4084.970 3916.413 0.01169708 9(1) 7(1) 2908.685 2829.443 0.69722212 9(1) 8(1) 2867.217 2790.724 0.06608483 10(1) 1(1) 5176.056 4943.067 0.53051277 10(1) 2(1) 4501.746 4320.462 0.03920980 10(1) 3(1) 4454.156 4280.007 0.01635294 10(1) 4(1) 4442.286 4276.360 0.02449183 10(1) 5(1) 4388.158 4223.273 0.00655597 10(1) 6(1) 4059.201 3886.429 0.00610860 10(1) 7(1) 2882.916 2797.412 0.40949082 10(1) 8(1) 2841.448 2760.255 0.05668311 10(1) 9(1) 2798.395 2707.946 1.69417756 11(1) 1(1) 5100.572 4881.909 0.11578361 11(1) 2(1) 4426.261 4250.178 0.08604119 11(1) 3(1) 4378.672 4213.462 0.01457155 11(1) 4(1) 4366.801 4213.773 0.03456537 11(1) 5(1) 4312.673 4151.970 0.15371161 11(1) 6(1) 3983.716 3819.931 0.03296608 11(1) 7(1) 2807.432 2733.696 0.19074764 11(1) 8(1) 2765.963 2694.572 0.20641201 11(1) 9(1) 2722.910 2650.227 0.05528267 11(1) 10(1) 2697.141 2621.625 0.14188080 12(1) 1(1) 5025.387 4807.201 0.03314467 12(1) 2(1) 4351.076 4177.223 0.06291074 12(1) 3(1) 4303.486 4139.077 0.04006546 12(1) 4(1) 4291.616 4132.935 0.01390877 12(1) 5(1) 4237.488 4076.937 0.15170243 12(1) 6(1) 3908.531 3745.190 0.07887658 12(1) 7(1) 2732.247 2659.749 0.01640996 12(1) 8(1) 2690.778 2619.694 0.00258728 12(1) 9(1) 2647.725 2578.997 0.03746403 12(1) 10(1) 2621.956 2546.457 0.06156410 12(1) 11(1) 2546.472 2474.804 0.08475861 13(1) 1(1) 4973.261 4761.149 0.38826825 13(1) 2(1) 4298.951 4133.296 0.01074251 13(1) 3(1) 4251.361 4095.263 0.08203346 13(1) 4(1) 4239.491 4091.263 0.04947090 13(1) 5(1) 4185.363 4030.188 0.06267316 13(1) 6(1) 3856.406 3700.531 0.03002202 13(1) 7(1) 2680.122 2615.004 0.06718026 13(1) 8(1) 2638.653 2575.199 0.08337909 13(1) 9(1) 2595.600 2526.772 0.09792032 13(1) 10(1) 2569.831 2498.411 0.48847357 13(1) 11(1) 2494.346 2433.235 0.35165622 13(1) 12(1) 2419.161 2363.424 0.03324760 14(1) 1(1) 4864.707 4649.895 0.02035938 14(1) 2(1) 4190.397 4018.492 0.07539952 14(1) 3(1) 4142.807 3980.469 0.07937557 14(1) 4(1) 4130.937 3974.935 0.04500868 14(1) 5(1) 4076.809 3919.896 0.42183820 14(1) 6(1) 3747.852 3583.470 0.07691329 14(1) 7(1) 2571.567 2497.732 0.01918423 14(1) 8(1) 2530.098 2457.963 0.02992821 14(1) 9(1) 2487.046 2413.780 0.47725318 14(1) 10(1) 2461.277 2382.858 0.15292949 14(1) 11(1) 2385.792 2320.540 0.11910865 14(1) 12(1) 2310.607 2246.336 0.06492637 14(1) 13(1) 2258.482 2198.210 0.02300804 15(1) 1(1) 4855.102 4647.503 0.03693142 15(1) 2(1) 4180.791 4012.975 0.09209107 15(1) 3(1) 4133.201 3975.179 0.08460372 15(1) 4(1) 4121.331 3970.051 0.11148250 15(1) 5(1) 4067.203 3912.637 0.02753941 15(1) 6(1) 3738.246 3576.484 0.17541147 15(1) 7(1) 2561.962 2491.554 0.13338829 15(1) 8(1) 2520.493 2451.854 0.17318708 15(1) 9(1) 2477.440 2410.627 0.07551712 15(1) 10(1) 2451.671 2381.468 0.16307620 15(1) 11(1) 2376.187 2317.004 0.02988624 15(1) 12(1) 2301.002 2243.323 0.12883974 15(1) 13(1) 2248.876 2196.963 0.10094922 15(1) 14(1) 2140.322 2080.003 0.40242515 16(1) 1(1) 4735.540 4534.665 0.06464071 16(1) 2(1) 4061.230 3907.405 0.02304679 16(1) 3(1) 4013.640 3864.312 0.02255400 16(1) 4(1) 4001.770 3862.189 0.10734168 16(1) 5(1) 3947.642 3803.240 0.09920402 16(1) 6(1) 3618.685 3470.520 0.10594030 16(1) 7(1) 2442.400 2381.859 0.05934891 16(1) 8(1) 2400.932 2347.616 0.02661412 16(1) 9(1) 2357.879 2306.867 0.03746567 16(1) 10(1) 2332.110 2276.401 0.18798444 16(1) 11(1) 2256.625 2208.216 0.22542283 16(1) 12(1) 2181.440 2133.432 0.01494229 16(1) 13(1) 2129.315 2093.542 0.32400523 16(1) 14(1) 2020.761 1974.442 0.08682872 16(1) 15(1) 2011.155 1967.403 0.01583262 17(1) 1(1) 4692.098 4481.777 0.00325630 17(1) 2(1) 4017.788 3854.083 0.07025555 17(1) 3(1) 3970.198 3813.247 0.05277877 17(1) 4(1) 3958.328 3808.740 0.03215179 17(1) 5(1) 3904.200 3750.808 0.08266996 17(1) 6(1) 3575.243 3415.668 0.08357412 17(1) 7(1) 2398.958 2332.473 0.06240332 17(1) 8(1) 2357.489 2292.706 0.14955099 17(1) 9(1) 2314.437 2251.156 0.16274626 17(1) 10(1) 2288.668 2221.938 0.02873996 17(1) 11(1) 2213.183 2153.827 0.28839520 17(1) 12(1) 2137.998 2080.561 0.08252137 17(1) 13(1) 2085.873 2036.206 0.04095196 17(1) 14(1) 1977.318 1917.586 1.28397348 17(1) 15(1) 1967.713 1914.074 0.53505488 17(1) 16(1) 1848.152 1805.824 0.02129686 18(1) 1(1) 4548.279 4360.559 0.01168793 18(1) 2(1) 3873.968 3722.770 0.02058285 18(1) 3(1) 3826.379 3684.921 0.04364192 18(1) 4(1) 3814.508 3679.436 0.03840264 18(1) 5(1) 3760.380 3625.936 0.02636912 18(1) 6(1) 3431.423 3286.329 0.07560931 18(1) 7(1) 2255.139 2205.361 0.02275987 18(1) 8(1) 2213.670 2159.694 0.57894273 18(1) 9(1) 2170.617 2125.343 0.02742977 18(1) 10(1) 2144.848 2096.017 0.01899251 18(1) 11(1) 2069.364 2031.298 0.03342700 18(1) 12(1) 1994.179 1957.385 0.14483148 18(1) 13(1) 1942.053 1910.406 0.00568072 18(1) 14(1) 1833.499 1793.035 0.27882743 18(1) 15(1) 1823.894 1786.143 0.10142165 18(1) 16(1) 1704.332 1683.164 0.02659927 18(1) 17(1) 1660.890 1628.022 0.16301048 19(1) 1(1) 4438.206 4240.379 0.01073567 19(1) 2(1) 3763.896 3611.499 0.01157548 19(1) 3(1) 3716.306 3569.356 0.04425894 19(1) 4(1) 3704.436 3566.124 0.01384216 19(1) 5(1) 3650.307 3508.263 0.05333806 19(1) 6(1) 3321.351 3174.728 0.04199498 19(1) 7(1) 2145.066 2089.307 0.03676469 19(1) 8(1) 2103.597 2049.298 0.15065155 19(1) 9(1) 2060.545 2010.293 0.05463953 19(1) 10(1) 2034.776 1979.450 0.00547400 19(1) 11(1) 1959.291 1910.963 0.19092465 19(1) 12(1) 1884.106 1836.405 0.00192296 19(1) 13(1) 1831.981 1793.947 0.12165412 19(1) 14(1) 1723.426 1677.037 0.11771070 19(1) 15(1) 1713.821 1671.713 0.04741415 19(1) 16(1) 1594.260 1564.285 0.03765752 19(1) 17(1) 1550.817 1509.236 0.10532110 19(1) 18(1) 1406.998 1379.558 11.99418091 20(1) 1(1) 4258.034 4071.205 0.02006826 20(1) 2(1) 3583.724 3439.229 0.15719862 20(1) 3(1) 3536.134 3399.616 0.14172619 20(1) 4(1) 3524.264 3395.282 0.06649377 20(1) 5(1) 3470.135 3338.727 0.07373619 20(1) 6(1) 3141.178 3004.524 0.01429008 20(1) 7(1) 1964.894 1919.047 0.05918209 20(1) 8(1) 1923.425 1879.582 0.23452611 20(1) 9(1) 1880.373 1838.186 0.16015873 20(1) 10(1) 1854.603 1809.980 0.07663478 20(1) 11(1) 1779.119 1743.043 0.19036545 20(1) 12(1) 1703.934 1668.269 0.08483761 20(1) 13(1) 1651.809 1623.827 0.03830231 20(1) 14(1) 1543.254 1505.574 0.05865873 20(1) 15(1) 1533.649 1502.137 0.11228046 20(1) 16(1) 1414.087 1396.816 16.09865969 20(1) 17(1) 1370.645 1340.770 0.85293765 20(1) 18(1) 1226.826 1214.853 0.10564774 20(1) 19(1) 1116.753 1097.780 0.86161742 21(1) 1(1) 4180.120 4000.990 2.63945856 21(1) 2(1) 3505.810 3338.331 0.01214810 21(1) 3(1) 3458.220 3296.329 0.14819836 21(1) 4(1) 3446.350 3293.946 0.00236076 21(1) 5(1) 3392.221 3248.187 0.04154761 21(1) 6(1) 3063.264 2903.710 0.16940013 21(1) 7(1) 1886.980 1820.411 0.03258590 21(1) 8(1) 1845.511 1781.233 0.03550082 21(1) 9(1) 1802.459 1735.522 0.24863488 21(1) 10(1) 1776.689 1711.436 0.88062411 21(1) 11(1) 1701.205 1647.834 0.18196762 21(1) 12(1) 1626.020 1576.299 0.03769665 21(1) 13(1) 1573.895 1529.458 2.03088331 21(1) 14(1) 1465.340 1408.310 0.34523417 21(1) 15(1) 1455.735 1404.810 5.83471538 21(1) 16(1) 1336.173 1303.115 2.41428259 21(1) 17(1) 1292.731 1246.320 0.59196843 21(1) 18(1) 1148.912 1107.520 2.37337806 21(1) 19(1) 1038.839 999.271 0.63705189 21(1) 20(1) 858.667 823.810 9.01035939 22(1) 1(1) 4060.800 3873.550 0.07789872 22(1) 2(1) 3386.489 3243.234 0.06762567 22(1) 3(1) 3338.900 3203.114 0.17510941 22(1) 4(1) 3327.029 3199.284 0.11938134 22(1) 5(1) 3272.901 3140.782 0.08076746 22(1) 6(1) 2943.944 2807.654 0.00621846 22(1) 7(1) 1767.660 1723.457 0.03138359 22(1) 8(1) 1726.191 1683.593 0.05149675 22(1) 9(1) 1683.138 1642.836 0.05193209 22(1) 10(1) 1657.369 1612.472 0.13163563 22(1) 11(1) 1581.885 1545.751 0.29110325 22(1) 12(1) 1506.700 1472.318 0.04057844 22(1) 13(1) 1454.574 1427.821 0.04579154 22(1) 14(1) 1346.020 1310.983 0.33777576 22(1) 15(1) 1336.415 1306.049 0.39532613 22(1) 16(1) 1216.853 1198.487 1.35349259 22(1) 17(1) 1173.411 1142.407 0.05841957 22(1) 18(1) 1029.592 1017.497 1.13448805 22(1) 19(1) 919.519 902.639 0.76129909 22(1) 20(1) 739.347 733.756 0.10788122 22(1) 21(1) 661.433 635.509 3.93579170 23(1) 1(1) 3954.865 3551.443 0.61401490 23(1) 2(1) 3280.555 2938.174 0.21175799 23(1) 3(1) 3232.965 2893.572 0.02277792 23(1) 4(1) 3221.095 2891.124 0.02197723 23(1) 5(1) 3166.966 2824.841 0.09860443 23(1) 6(1) 2838.010 2485.024 0.05750669 23(1) 7(1) 1661.725 1415.725 0.00656593 23(1) 8(1) 1620.256 1376.126 0.15673765 23(1) 9(1) 1577.204 1335.590 0.61762421 23(1) 10(1) 1551.435 1299.215 0.44866899 23(1) 11(1) 1475.950 1233.752 0.15811108 23(1) 12(1) 1400.765 1155.075 1.20907231 23(1) 13(1) 1348.640 1121.837 0.05423159 23(1) 14(1) 1240.085 997.619 0.15843076 23(1) 15(1) 1230.480 1002.107 0.61919159 23(1) 16(1) 1110.919 886.010 0.05531645 23(1) 17(1) 1067.476 825.073 0.35866142 23(1) 18(1) 923.657 725.077 1.70471270 23(1) 19(1) 813.584 592.733 0.08585670 23(1) 20(1) 633.412 422.326 1.79745045 23(1) 21(1) 555.498 343.065 24.07926600 23(1) 22(1) 436.178 218.678 1.13880213 24(1) 1(1) 3918.157 3658.590 1.45316252 24(1) 2(1) 3243.847 3032.273 0.06998248 24(1) 3(1) 3196.257 2991.336 0.01984239 24(1) 4(1) 3184.387 2987.702 0.08055158 24(1) 5(1) 3130.259 2929.541 0.38516860 24(1) 6(1) 2801.302 2589.876 0.09640730 24(1) 7(1) 1625.017 1511.112 0.05614356 24(1) 8(1) 1583.548 1472.143 0.01611238 24(1) 9(1) 1540.496 1431.860 0.24675072 24(1) 10(1) 1514.727 1400.808 1.24663693 24(1) 11(1) 1439.242 1334.644 1.84610534 24(1) 12(1) 1364.057 1260.862 0.03786896 24(1) 13(1) 1311.932 1215.669 0.51112368 24(1) 14(1) 1203.377 1098.521 1.21332207 24(1) 15(1) 1193.772 1092.895 0.67071929 24(1) 16(1) 1074.211 989.754 16.07077032 24(1) 17(1) 1030.769 931.808 2.12708343 24(1) 18(1) 886.949 805.271 0.21507376 24(1) 19(1) 776.876 691.278 0.53397722 24(1) 20(1) 596.704 518.520 3.70179684 24(1) 21(1) 518.790 422.988 83.86736544 24(1) 22(1) 399.470 319.094 30.82410798 24(1) 23(1) 293.535 -85.507 200.02423676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000086 RMS 0.000000026 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 --- 0.00151 0.00299 0.00723 0.04130 0.04368 Eigenvalues --- 0.04850 0.05803 0.08833 0.09963 0.11087 Eigenvalues --- 0.13250 0.16251 0.16810 0.20404 0.21846 Eigenvalues --- 0.24163 0.26420 0.28935 0.31649 0.32881 Eigenvalues --- 0.33567 0.34150 0.37534 0.51815 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48715 0.00000 0.00000 0.00000 0.00000 3.48715 R6 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R7 2.05835 -0.00000 0.00000 -0.00000 -0.00000 2.05835 R8 2.53805 0.00000 0.00000 -0.00000 -0.00000 2.53805 R9 1.82463 -0.00000 0.00000 -0.00000 -0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A3 1.90291 -0.00000 0.00000 -0.00000 -0.00000 1.90291 A4 1.93402 0.00000 0.00000 0.00000 0.00000 1.93402 A5 1.84774 0.00000 0.00000 0.00000 0.00000 1.84774 A6 1.88367 0.00000 0.00000 -0.00000 -0.00000 1.88367 A7 1.97930 0.00000 0.00000 -0.00000 -0.00000 1.97930 A8 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 0.00000 0.00000 0.00000 0.00000 1.94158 A10 1.84047 0.00000 0.00000 0.00000 0.00000 1.84047 A11 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 -0.00000 0.00000 -0.00000 -0.00000 1.69411 A14 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 D1 1.06472 -0.00000 0.00000 -0.00000 -0.00000 1.06472 D2 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07151 0.00000 0.00000 0.00000 0.00000 -1.07151 D4 -1.10664 -0.00000 0.00000 -0.00000 -0.00000 -1.10664 D5 0.94983 -0.00000 0.00000 -0.00000 -0.00000 0.94983 D6 3.04031 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D8 -1.11104 0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97944 0.00000 0.00000 0.00000 0.00000 0.97944 D10 -1.16848 -0.00000 0.00000 0.00000 0.00000 -1.16848 D11 0.99376 0.00000 0.00000 0.00000 0.00000 0.99376 D12 3.03172 0.00000 0.00000 0.00000 0.00000 3.03172 D13 -1.50713 0.00000 0.00000 -0.00000 -0.00000 -1.50713 D14 2.67372 0.00000 0.00000 -0.00000 -0.00000 2.67371 D15 0.65715 -0.00000 0.00000 -0.00000 -0.00000 0.65715 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-5.893949D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4191 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8453 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0285 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8109 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.8676 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4056 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A9 A(1,2,6) 111.2444 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.4514 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.3216 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.1044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0654 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.5802 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.0042 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.8312 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.3933 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.4056 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 54.4214 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 174.1969 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 178.515 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -63.658 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 56.1176 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -66.949 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 56.9383 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 173.7047 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -86.352 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 153.1927 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 37.6522 -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 0.345654D+00 0.878564D+00 0.293057D+01 x 0.415979D-01 0.105731D+00 0.352681D+00 y 0.342970D+00 0.871742D+00 0.290782D+01 z -0.108511D-01 -0.275808D-01 -0.919996D-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 0.511964D+02 0.758652D+01 0.844115D+01 aniso 0.132473D+02 0.196304D+01 0.218418D+01 xx 0.590333D+02 0.874783D+01 0.973328D+01 yx -0.199704D+01 -0.295931D+00 -0.329267D+00 yy 0.500090D+02 0.741057D+01 0.824538D+01 zx -0.836176D+00 -0.123909D+00 -0.137867D+00 zy 0.536416D+00 0.794887D-01 0.884431D-01 zz 0.445469D+02 0.660116D+01 0.734478D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.10346028 -0.08298792 -0.01220180 6 2.23757562 -1.25285867 1.52477723 16 5.40399841 -0.60508438 0.21543789 1 5.47468183 -2.55377868 -1.40914466 1 2.25638073 -0.45681603 3.42786864 1 2.00910623 -3.29207421 1.68665364 8 -0.00431004 -0.99618562 -2.53124948 1 1.49199581 -0.40910980 -3.39477045 1 0.26637513 1.98234106 0.01574899 1 -1.70377930 -0.58990181 0.85009237 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345654D+00 0.878564D+00 0.293057D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345654D+00 0.878564D+00 0.293057D+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 0.511964D+02 0.758652D+01 0.844115D+01 aniso 0.132473D+02 0.196304D+01 0.218418D+01 xx 0.593856D+02 0.880003D+01 0.979135D+01 yx -0.874593D+00 -0.129601D+00 -0.144201D+00 yy 0.445733D+02 0.660509D+01 0.734915D+01 zx -0.897130D+00 -0.132941D+00 -0.147917D+00 zy -0.487022D+00 -0.721692D-01 -0.802991D-01 zz 0.496303D+02 0.735445D+01 0.818293D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\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 H-bond\\0,1\C,0.0585670681,-0.0124 342851,0.0371882708\C,1.3452067803,0.6655381951,0.4900083018\S,2.87010 79641,-0.2341600875,-0.030016887\H,2.9306208627,-1.0748347331,1.015667 9632\H,1.4242739137,1.6566390977,0.0392187641\H,1.3694562487,0.7831803 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IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 9 hours 38 minutes 39.5 seconds. Elapsed time: 0 days 0 hours 37 minutes 40.1 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:52:54 2025. -----Kestrel cluster job statistics----- Time info: real 40m8.114s user 604m53.878s sys 2m48.260s Disk space usage: 272K /scratch/44376