Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/44374/Gau-2071038.inp" -scrdir="/scratch/44374/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2071039. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Mar-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=90gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) int=ult rafine FREQ=(anharmonic,vibrot) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- 2-mercaptoethanol C1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.31887 0.45367 -0.61234 S -2.69287 -0.74363 -0.33686 H -2.66772 -0.70877 1.0076 H -1.61199 1.43412 -0.23543 H -1.21281 0.64342 -1.681 O 1.05262 0.92224 -0.21378 H 1.84503 0.55708 0.20477 H 0.26529 -0.99582 -0.38212 H -0.13627 -0.2004 1.07206 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) 1.4157 estimate D2E/DX2 ! ! R3 R(1,9) 1.0991 estimate D2E/DX2 ! ! R4 R(1,10) 1.0991 estimate D2E/DX2 ! ! R5 R(2,3) 1.8432 estimate D2E/DX2 ! ! R6 R(2,5) 1.0905 estimate D2E/DX2 ! ! R7 R(2,6) 1.0905 estimate D2E/DX2 ! ! R8 R(3,4) 1.3451 estimate D2E/DX2 ! ! R9 R(7,8) 0.9677 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.8956 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8199 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.8199 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.993 estimate D2E/DX2 ! ! A5 A(7,1,10) 110.993 estimate D2E/DX2 ! ! A6 A(9,1,10) 101.7612 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0726 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.1959 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.1959 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.3894 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.3894 estimate D2E/DX2 ! ! A12 A(5,2,6) 102.0275 estimate D2E/DX2 ! ! A13 A(2,3,4) 96.8123 estimate D2E/DX2 ! ! A14 A(1,7,8) 107.3204 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -56.4804 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 56.4804 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 55.5566 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 179.0762 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -67.963 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -55.5566 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 67.963 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -179.0762 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) -56.2006 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 56.2006 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -64.5095 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -175.4905 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 -1.318869 0.453665 -0.612342 3 16 0 -2.692871 -0.743626 -0.336859 4 1 0 -2.667722 -0.708774 1.007600 5 1 0 -1.611993 1.434124 -0.235433 6 1 0 -1.212814 0.643422 -1.680997 7 8 0 1.052616 0.922240 -0.213781 8 1 0 1.845027 0.557083 0.204771 9 1 0 0.265287 -0.995822 -0.382121 10 1 0 -0.136273 -0.200405 1.072065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523217 0.000000 3 S 2.813895 1.843171 0.000000 4 H 2.938428 2.407255 1.345146 0.000000 5 H 2.170406 1.090542 2.433347 2.692899 0.000000 6 H 2.170406 1.090542 2.433347 3.342716 1.695349 7 O 1.415708 2.449970 4.101089 4.241803 2.713418 8 H 1.938143 3.269344 4.751603 4.755190 3.593602 9 H 1.099116 2.159529 2.969233 3.258260 3.074140 10 H 1.099116 2.159529 2.969233 2.582794 2.561052 6 7 8 9 10 6 H 0.000000 7 O 2.713418 0.000000 8 H 3.593602 0.967699 0.000000 9 H 2.561052 2.080190 2.291623 0.000000 10 H 3.074140 2.080190 2.291623 1.705460 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 1.046256 -0.414983 -0.066013 2 6 0 -0.053729 0.631441 0.057355 3 16 0 -1.747996 -0.083095 -0.069821 4 1 0 -1.652078 -0.910154 0.986678 5 1 0 0.035065 1.188712 0.990546 6 1 0 0.064555 1.417721 -0.689006 7 8 0 2.345868 0.137824 0.032182 8 1 0 2.976369 -0.590951 -0.056117 9 1 0 0.925791 -0.973386 -1.005018 10 1 0 0.896126 -1.203761 0.684551 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2218020 2.3364274 2.2305893 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 161.6947670247 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= 1.11D-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) = -553.309561198 A.U. after 13 cycles NFock= 13 Conv=0.13D-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 -- -88.85273 -19.13803 -10.23059 -10.20974 -7.93871 Alpha occ. eigenvalues -- -5.90266 -5.89920 -5.89243 -1.03908 -0.80420 Alpha occ. eigenvalues -- -0.70293 -0.61862 -0.53322 -0.48442 -0.44125 Alpha occ. eigenvalues -- -0.42069 -0.38766 -0.35874 -0.34026 -0.28762 Alpha occ. eigenvalues -- -0.24988 Alpha virt. eigenvalues -- -0.01480 0.00049 0.01122 0.03101 0.03845 Alpha virt. eigenvalues -- 0.05518 0.06697 0.07036 0.07599 0.08292 Alpha virt. eigenvalues -- 0.09366 0.10877 0.12478 0.13359 0.15767 Alpha virt. eigenvalues -- 0.16367 0.17306 0.18961 0.20997 0.22293 Alpha virt. eigenvalues -- 0.23570 0.24063 0.26414 0.29182 0.30881 Alpha virt. eigenvalues -- 0.32192 0.33756 0.34588 0.35497 0.38754 Alpha virt. eigenvalues -- 0.39433 0.40177 0.43032 0.46409 0.48186 Alpha virt. eigenvalues -- 0.49605 0.55814 0.56385 0.58275 0.58643 Alpha virt. eigenvalues -- 0.61468 0.64448 0.67784 0.69860 0.72450 Alpha virt. eigenvalues -- 0.77325 0.79202 0.82634 0.85875 0.89683 Alpha virt. eigenvalues -- 0.93705 0.97364 0.98513 1.02985 1.05974 Alpha virt. eigenvalues -- 1.09056 1.19405 1.22085 1.25453 1.26416 Alpha virt. eigenvalues -- 1.34282 1.38647 1.47242 1.49831 1.52331 Alpha virt. eigenvalues -- 1.55285 1.58418 1.61669 1.69209 1.71637 Alpha virt. eigenvalues -- 1.72026 1.73320 1.78831 1.90128 1.97852 Alpha virt. eigenvalues -- 2.00822 2.02293 2.02832 2.05452 2.14793 Alpha virt. eigenvalues -- 2.19822 2.21336 2.23162 2.24913 2.27156 Alpha virt. eigenvalues -- 2.30392 2.33205 2.34886 2.38531 2.43271 Alpha virt. eigenvalues -- 2.46928 2.48403 2.61572 2.67489 2.69748 Alpha virt. eigenvalues -- 2.74315 2.77410 2.79635 2.95952 3.12596 Alpha virt. eigenvalues -- 3.22635 3.24055 3.28766 3.32357 3.41804 Alpha virt. eigenvalues -- 3.44203 3.45219 3.47008 3.55728 3.56097 Alpha virt. eigenvalues -- 3.73799 3.88336 4.16342 4.18212 4.43285 Alpha virt. eigenvalues -- 4.99463 5.39054 5.76659 6.86854 6.97941 Alpha virt. eigenvalues -- 7.00683 7.12380 7.31038 7.90673 17.32558 Alpha virt. eigenvalues -- 17.37233 17.55794 23.86504 23.94030 49.92452 Alpha virt. eigenvalues -- 189.06411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029285 -0.007003 0.129004 -0.003551 0.001973 -0.026393 2 C -0.007003 5.473870 0.022088 -0.012671 0.356260 0.401377 3 S 0.129004 0.022088 15.813841 0.276224 -0.045434 -0.031443 4 H -0.003551 -0.012671 0.276224 0.655914 -0.006269 0.004840 5 H 0.001973 0.356260 -0.045434 -0.006269 0.588584 -0.039168 6 H -0.026393 0.401377 -0.031443 0.004840 -0.039168 0.550937 7 O 0.242740 -0.122571 0.014012 0.000112 0.005042 0.005388 8 H -0.014530 0.018183 -0.002218 -0.000042 -0.000282 -0.000473 9 H 0.416151 -0.030055 -0.001380 -0.001571 0.007588 -0.009535 10 H 0.454401 -0.063122 -0.015775 0.004619 -0.010542 0.008228 7 8 9 10 1 C 0.242740 -0.014530 0.416151 0.454401 2 C -0.122571 0.018183 -0.030055 -0.063122 3 S 0.014012 -0.002218 -0.001380 -0.015775 4 H 0.000112 -0.000042 -0.001571 0.004619 5 H 0.005042 -0.000282 0.007588 -0.010542 6 H 0.005388 -0.000473 -0.009535 0.008228 7 O 8.128401 0.249854 -0.046283 -0.046193 8 H 0.249854 0.495367 -0.007563 -0.006126 9 H -0.046283 -0.007563 0.622093 -0.069397 10 H -0.046193 -0.006126 -0.069397 0.644718 Mulliken charges: 1 1 C -0.222075 2 C -0.036357 3 S -0.158920 4 H 0.082394 5 H 0.142246 6 H 0.136242 7 O -0.430501 8 H 0.267829 9 H 0.119951 10 H 0.099191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002933 2 C 0.242131 3 S -0.076526 7 O -0.162672 Electronic spatial extent (au): = 529.4524 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0240 Y= -1.5011 Z= 0.4576 Tot= 1.8738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8934 YY= -31.8646 ZZ= -33.0610 XY= -3.6863 XZ= -1.7891 YZ= -1.6790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6204 YY= 1.4084 ZZ= 0.2120 XY= -3.6863 XZ= -1.7891 YZ= -1.6790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.1371 YYY= 0.5905 ZZZ= 1.1363 XYY= 4.8942 XXY= -18.2078 XXZ= -0.3145 XZZ= 1.7736 YZZ= 0.0323 YYZ= 0.8886 XYZ= 3.4156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.8183 YYYY= -88.9945 ZZZZ= -57.0244 XXXY= -29.4467 XXXZ= -6.6313 YYYX= -2.0842 YYYZ= -3.3890 ZZZX= -2.3491 ZZZY= -2.2929 XXYY= -102.7901 XXZZ= -105.5317 YYZZ= -22.4821 XXYZ= -5.2242 YYXZ= -1.8766 ZZXY= -0.5768 N-N= 1.616947670247D+02 E-N=-1.633270144796D+03 KE= 5.520680817725D+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 -0.003095455 -0.023233760 0.008646045 2 6 0.005430600 0.014037777 0.002060651 3 16 0.004913969 0.001764577 -0.004235592 4 1 0.000373278 0.001250423 -0.000580162 5 1 -0.000237508 -0.001135359 0.006648388 6 1 -0.001353398 -0.010114199 -0.003087642 7 8 0.000849347 0.003923612 -0.001082687 8 1 -0.003234641 0.003535438 -0.003017340 9 1 -0.000897845 0.002419473 -0.007491047 10 1 -0.002748346 0.007552017 0.002139386 ------------------------------------------------------------------- Cartesian Forces: Max 0.023233760 RMS 0.006436054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015200969 RMS 0.004398108 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 0.01484 0.04364 0.04607 Eigenvalues --- 0.05640 0.05919 0.11585 0.11739 0.13991 Eigenvalues --- 0.14093 0.16000 0.16000 0.21822 0.21836 Eigenvalues --- 0.22991 0.26015 0.30059 0.33780 0.33780 Eigenvalues --- 0.34750 0.34750 0.43113 0.53850 RFO step: Lambda=-6.13789704D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.03383446 RMS(Int)= 0.00070729 Iteration 2 RMS(Cart)= 0.00085039 RMS(Int)= 0.00025900 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87846 -0.00650 0.00000 -0.01255 -0.01255 2.86591 R2 2.67530 0.00370 0.00000 0.00502 0.00502 2.68032 R3 2.07703 0.00020 0.00000 0.00034 0.00034 2.07736 R4 2.07703 0.00105 0.00000 0.00181 0.00181 2.07884 R5 3.48309 -0.00662 0.00000 -0.01662 -0.01662 3.46647 R6 2.06082 0.00134 0.00000 0.00225 0.00225 2.06307 R7 2.06082 0.00113 0.00000 0.00190 0.00190 2.06273 R8 2.54196 -0.00054 0.00000 -0.00120 -0.00120 2.54075 R9 1.82869 -0.00529 0.00000 -0.00575 -0.00575 1.82293 A1 1.97040 -0.01520 0.00000 -0.05074 -0.05138 1.91902 A2 1.91672 0.00056 0.00000 -0.00350 -0.00377 1.91295 A3 1.91672 0.00117 0.00000 -0.00239 -0.00277 1.91394 A4 1.93719 0.00591 0.00000 0.01030 0.00965 1.94685 A5 1.93719 0.00505 0.00000 0.00493 0.00420 1.94140 A6 1.77607 0.00468 0.00000 0.05178 0.05163 1.82770 A7 1.97349 0.00109 0.00000 -0.00623 -0.00651 1.96698 A8 1.94074 -0.00199 0.00000 0.00209 0.00208 1.94282 A9 1.94074 -0.00046 0.00000 -0.00748 -0.00799 1.93274 A10 1.90920 0.00070 0.00000 0.00590 0.00599 1.91520 A11 1.90920 -0.00461 0.00000 -0.03633 -0.03670 1.87250 A12 1.78072 0.00560 0.00000 0.04645 0.04651 1.82723 A13 1.68969 -0.00285 0.00000 -0.01016 -0.01016 1.67953 A14 1.87309 0.00369 0.00000 0.01317 0.01317 1.88627 D1 3.14159 -0.00173 0.00000 -0.01938 -0.01931 3.12229 D2 -0.98577 -0.00152 0.00000 -0.01465 -0.01469 -1.00045 D3 0.98577 0.00389 0.00000 0.03894 0.03889 1.02466 D4 0.96964 0.00117 0.00000 0.00669 0.00661 0.97625 D5 3.12547 0.00138 0.00000 0.01142 0.01123 3.13670 D6 -1.18618 0.00679 0.00000 0.06501 0.06481 -1.12137 D7 -0.96964 -0.00529 0.00000 -0.05162 -0.05138 -1.02103 D8 1.18618 -0.00508 0.00000 -0.04690 -0.04676 1.13942 D9 -3.12547 0.00033 0.00000 0.00670 0.00682 -3.11865 D10 -3.14159 0.00015 0.00000 0.00178 0.00187 -3.13972 D11 -0.98089 -0.00591 0.00000 -0.03271 -0.03287 -1.01375 D12 0.98089 0.00605 0.00000 0.03893 0.03900 1.01988 D13 1.04720 0.00127 0.00000 0.05624 0.05596 1.10316 D14 -1.12590 0.00255 0.00000 0.05353 0.05341 -1.07249 D15 -3.06289 -0.00205 0.00000 0.01442 0.01481 -3.04808 Item Value Threshold Converged? Maximum Force 0.015201 0.000002 NO RMS Force 0.004398 0.000001 NO Maximum Displacement 0.074625 0.000006 NO RMS Displacement 0.034179 0.000004 NO Predicted change in Energy=-2.641442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000151 -0.025604 0.013947 2 6 0 -1.304369 0.453449 -0.593286 3 16 0 -2.675997 -0.741483 -0.357257 4 1 0 -2.696521 -0.676672 0.985533 5 1 0 -1.592572 1.428608 -0.195944 6 1 0 -1.194905 0.613547 -1.667466 7 8 0 1.023390 0.927434 -0.223664 8 1 0 1.838732 0.595894 0.171124 9 1 0 0.260723 -1.009658 -0.401007 10 1 0 -0.136242 -0.203606 1.090921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516574 0.000000 3 S 2.795003 1.834376 0.000000 4 H 2.939372 2.389127 1.344510 0.000000 5 H 2.166922 1.091731 2.430870 2.654579 0.000000 6 H 2.159588 1.091547 2.397162 3.310274 1.728537 7 O 1.418365 2.404110 4.060615 4.227653 2.663681 8 H 1.947138 3.237854 4.738200 4.780293 3.549929 9 H 1.099294 2.151085 2.949263 3.283087 3.069510 10 H 1.100073 2.152393 2.972690 2.605748 2.537920 6 7 8 9 10 6 H 0.000000 7 O 2.665319 0.000000 8 H 3.547348 0.964655 0.000000 9 H 2.521421 2.089364 2.322767 0.000000 10 H 3.065486 2.086176 2.320721 1.741594 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 1.035641 -0.445237 -0.062072 2 6 0 -0.040958 0.615479 0.063667 3 16 0 -1.734745 -0.075282 -0.073712 4 1 0 -1.665922 -0.849664 1.023239 5 1 0 0.056053 1.170483 0.998779 6 1 0 0.066207 1.369557 -0.718226 7 8 0 2.318149 0.153963 0.026766 8 1 0 2.980350 -0.542367 -0.057927 9 1 0 0.908825 -0.989049 -1.008979 10 1 0 0.897109 -1.207601 0.718808 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2031257 2.3757481 2.2703546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4872348065 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= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 0.005956 -0.000089 0.000641 Ang= 0.69 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) = -553.312234684 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002229513 -0.013736114 0.005321492 2 6 0.001551142 0.009058946 -0.001041283 3 16 0.001483399 0.000544281 -0.001383329 4 1 -0.000572236 0.000043698 -0.000150886 5 1 0.000414401 -0.001657891 0.003152532 6 1 -0.000507747 -0.005173410 -0.000912211 7 8 0.001435009 0.002327739 -0.000435669 8 1 -0.000990414 0.001813642 -0.001371009 9 1 -0.000073536 0.002591806 -0.003300077 10 1 -0.000510506 0.004187304 0.000120441 ------------------------------------------------------------------- Cartesian Forces: Max 0.013736114 RMS 0.003661690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006936990 RMS 0.002057443 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.67D-03 DEPred=-2.64D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.6818D-01 5.1989D-01 Trust test= 1.01D+00 RLast= 1.73D-01 DXMaxT set to 1.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00459 0.01484 0.04448 0.05041 Eigenvalues --- 0.05150 0.05818 0.11310 0.11657 0.13825 Eigenvalues --- 0.13887 0.15820 0.16488 0.20997 0.22210 Eigenvalues --- 0.24013 0.26019 0.30974 0.33777 0.34058 Eigenvalues --- 0.34749 0.35130 0.42961 0.53948 RFO step: Lambda=-3.90847516D-04 EMin= 2.34106966D-03 Quartic linear search produced a step of 0.82087. Iteration 1 RMS(Cart)= 0.04309850 RMS(Int)= 0.00116319 Iteration 2 RMS(Cart)= 0.00128669 RMS(Int)= 0.00042690 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00042690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86591 -0.00101 -0.01031 0.01038 0.00007 2.86598 R2 2.68032 0.00341 0.00412 0.00781 0.01193 2.69225 R3 2.07736 -0.00109 0.00028 -0.00632 -0.00604 2.07133 R4 2.07884 -0.00050 0.00149 -0.00504 -0.00356 2.07528 R5 3.46647 -0.00126 -0.01364 0.01207 -0.00157 3.46490 R6 2.06307 -0.00044 0.00184 -0.00526 -0.00341 2.05966 R7 2.06273 0.00009 0.00156 -0.00203 -0.00047 2.06226 R8 2.54075 -0.00014 -0.00099 0.00061 -0.00038 2.54037 R9 1.82293 -0.00202 -0.00472 0.00065 -0.00407 1.81886 A1 1.91902 -0.00694 -0.04218 -0.00672 -0.05008 1.86894 A2 1.91295 0.00050 -0.00309 0.00494 0.00107 1.91402 A3 1.91394 0.00092 -0.00228 0.00785 0.00465 1.91859 A4 1.94685 0.00207 0.00793 -0.00924 -0.00236 1.94448 A5 1.94140 0.00162 0.00345 -0.00952 -0.00712 1.93427 A6 1.82770 0.00233 0.04238 0.01401 0.05606 1.88376 A7 1.96698 0.00181 -0.00535 0.01014 0.00441 1.97139 A8 1.94282 -0.00160 0.00171 -0.00764 -0.00592 1.93689 A9 1.93274 -0.00084 -0.00656 -0.00765 -0.01488 1.91786 A10 1.91520 0.00004 0.00492 -0.00011 0.00494 1.92014 A11 1.87250 -0.00251 -0.03013 -0.00590 -0.03658 1.83592 A12 1.82723 0.00314 0.03818 0.01118 0.04954 1.87677 A13 1.67953 0.00101 -0.00834 0.02515 0.01681 1.69634 A14 1.88627 0.00261 0.01081 0.01185 0.02266 1.90893 D1 3.12229 -0.00083 -0.01585 0.00099 -0.01471 3.10758 D2 -1.00045 -0.00063 -0.01205 0.00262 -0.00943 -1.00989 D3 1.02466 0.00175 0.03193 0.00702 0.03886 1.06353 D4 0.97625 0.00083 0.00543 0.01371 0.01908 0.99534 D5 3.13670 0.00102 0.00922 0.01534 0.02436 -3.12213 D6 -1.12137 0.00341 0.05320 0.01974 0.07266 -1.04871 D7 -1.02103 -0.00275 -0.04218 -0.01015 -0.05205 -1.07308 D8 1.13942 -0.00256 -0.03839 -0.00853 -0.04677 1.09264 D9 -3.11865 -0.00018 0.00560 -0.00412 0.00152 -3.11713 D10 -3.13972 0.00016 0.00153 0.00386 0.00555 -3.13417 D11 -1.01375 -0.00260 -0.02698 -0.00072 -0.02758 -1.04133 D12 1.01988 0.00264 0.03201 0.00487 0.03661 1.05650 D13 1.10316 0.00065 0.04594 0.01651 0.06210 1.16526 D14 -1.07249 0.00139 0.04385 0.01920 0.06286 -1.00963 D15 -3.04808 -0.00099 0.01216 0.00925 0.02195 -3.02613 Item Value Threshold Converged? Maximum Force 0.006937 0.000002 NO RMS Force 0.002057 0.000001 NO Maximum Displacement 0.151221 0.000006 NO RMS Displacement 0.043312 0.000004 NO Predicted change in Energy=-9.458527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007219 -0.052871 0.028551 2 6 0 -1.290998 0.450238 -0.572805 3 16 0 -2.676820 -0.733939 -0.375050 4 1 0 -2.776543 -0.654381 0.963191 5 1 0 -1.565235 1.418645 -0.154577 6 1 0 -1.175843 0.578278 -1.650432 7 8 0 1.000280 0.934382 -0.233889 8 1 0 1.842943 0.644117 0.129523 9 1 0 0.272704 -1.016769 -0.420728 10 1 0 -0.115320 -0.205793 1.109118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516613 0.000000 3 S 2.798359 1.833544 0.000000 4 H 2.997449 2.405475 1.344308 0.000000 5 H 2.161367 1.089924 2.432663 2.648417 0.000000 6 H 2.148713 1.091300 2.366737 3.303440 1.759382 7 O 1.424680 2.366266 4.040332 4.268672 2.612024 8 H 1.966182 3.217521 4.752041 4.870396 3.506606 9 H 1.096099 2.149511 2.963405 3.368154 3.062694 10 H 1.098192 2.154405 3.007154 2.702709 2.517534 6 7 8 9 10 6 H 0.000000 7 O 2.620861 0.000000 8 H 3.505088 0.962498 0.000000 9 H 2.480853 2.090757 2.350951 0.000000 10 H 3.058528 2.085241 2.348776 1.774450 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 1.035734 -0.478424 -0.059472 2 6 0 -0.027898 0.595151 0.067961 3 16 0 -1.731985 -0.065832 -0.077208 4 1 0 -1.729058 -0.789166 1.055905 5 1 0 0.081165 1.143313 1.003673 6 1 0 0.070493 1.313792 -0.747397 7 8 0 2.299992 0.172902 0.025013 8 1 0 3.001915 -0.480270 -0.059100 9 1 0 0.918529 -1.002188 -1.015174 10 1 0 0.921763 -1.215749 0.746375 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2173899 2.3875915 2.2851683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.6720639072 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= 1.02D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 0.005254 0.000336 0.000465 Ang= 0.61 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) = -553.313160513 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 -0.000886439 -0.001952746 0.001189260 2 6 -0.000443804 0.000825270 -0.000466075 3 16 -0.000466724 -0.000377290 -0.000328787 4 1 0.000106381 0.000242832 0.000007281 5 1 0.000185204 -0.000437502 0.000213359 6 1 -0.000230981 -0.000320240 0.000230130 7 8 0.001354302 0.001635715 -0.000478424 8 1 0.000054405 -0.000368137 0.000127725 9 1 0.000128812 0.000498651 0.000061535 10 1 0.000198844 0.000253448 -0.000556004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952746 RMS 0.000675836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924342 RMS 0.000436591 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.26D-04 DEPred=-9.46D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.8284D-01 5.5491D-01 Trust test= 9.79D-01 RLast= 1.85D-01 DXMaxT set to 2.83D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00459 0.01483 0.04535 0.05052 Eigenvalues --- 0.05476 0.05874 0.11108 0.11532 0.13570 Eigenvalues --- 0.13817 0.16005 0.16537 0.20914 0.22394 Eigenvalues --- 0.24176 0.26019 0.31217 0.33780 0.34133 Eigenvalues --- 0.34751 0.35320 0.42808 0.54049 RFO step: Lambda=-3.67339627D-05 EMin= 2.35296379D-03 Quartic linear search produced a step of 0.02765. Iteration 1 RMS(Cart)= 0.01401134 RMS(Int)= 0.00025295 Iteration 2 RMS(Cart)= 0.00021540 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86598 0.00084 0.00000 0.00285 0.00285 2.86883 R2 2.69225 0.00192 0.00033 0.00438 0.00471 2.69696 R3 2.07133 -0.00043 -0.00017 -0.00121 -0.00138 2.06995 R4 2.07528 -0.00060 -0.00010 -0.00177 -0.00187 2.07342 R5 3.46490 0.00032 -0.00004 0.00145 0.00140 3.46630 R6 2.05966 -0.00035 -0.00009 -0.00098 -0.00108 2.05858 R7 2.06226 -0.00029 -0.00001 -0.00084 -0.00085 2.06141 R8 2.54037 0.00001 -0.00001 0.00006 0.00005 2.54042 R9 1.81886 0.00021 -0.00011 0.00045 0.00034 1.81920 A1 1.86894 0.00046 -0.00138 0.00267 0.00126 1.87020 A2 1.91402 0.00000 0.00003 0.00056 0.00058 1.91460 A3 1.91859 0.00000 0.00013 0.00082 0.00093 1.91953 A4 1.94448 -0.00032 -0.00007 -0.00271 -0.00279 1.94169 A5 1.93427 -0.00025 -0.00020 -0.00157 -0.00178 1.93249 A6 1.88376 0.00010 0.00155 0.00027 0.00181 1.88558 A7 1.97139 0.00056 0.00012 0.00209 0.00220 1.97359 A8 1.93689 -0.00037 -0.00016 -0.00208 -0.00225 1.93465 A9 1.91786 0.00004 -0.00041 0.00102 0.00060 1.91846 A10 1.92014 -0.00011 0.00014 -0.00074 -0.00060 1.91954 A11 1.83592 -0.00038 -0.00101 -0.00216 -0.00318 1.83274 A12 1.87677 0.00025 0.00137 0.00194 0.00331 1.88008 A13 1.69634 -0.00061 0.00046 -0.00418 -0.00372 1.69262 A14 1.90893 -0.00060 0.00063 -0.00417 -0.00354 1.90538 D1 3.10758 -0.00006 -0.00041 -0.00069 -0.00109 3.10648 D2 -1.00989 -0.00007 -0.00026 -0.00171 -0.00197 -1.01186 D3 1.06353 0.00004 0.00107 0.00004 0.00112 1.06464 D4 0.99534 0.00005 0.00053 0.00066 0.00119 0.99652 D5 -3.12213 0.00004 0.00067 -0.00036 0.00031 -3.12182 D6 -1.04871 0.00015 0.00201 0.00139 0.00340 -1.04532 D7 -1.07308 -0.00008 -0.00144 -0.00052 -0.00195 -1.07503 D8 1.09264 -0.00009 -0.00129 -0.00153 -0.00283 1.08982 D9 -3.11713 0.00002 0.00004 0.00022 0.00026 -3.11687 D10 -3.13417 0.00005 0.00015 0.00282 0.00297 -3.13120 D11 -1.04133 0.00016 -0.00076 0.00361 0.00285 -1.03848 D12 1.05650 -0.00009 0.00101 0.00108 0.00208 1.05858 D13 1.16526 0.00000 0.00172 0.03786 0.03957 1.20483 D14 -1.00963 0.00016 0.00174 0.03962 0.04136 -0.96827 D15 -3.02613 0.00012 0.00061 0.03887 0.03948 -2.98665 Item Value Threshold Converged? Maximum Force 0.001924 0.000002 NO RMS Force 0.000437 0.000001 NO Maximum Displacement 0.049721 0.000006 NO RMS Displacement 0.014035 0.000004 NO Predicted change in Energy=-1.927069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012145 -0.054360 0.027790 2 6 0 -1.291259 0.444898 -0.569346 3 16 0 -2.673340 -0.745491 -0.375879 4 1 0 -2.802854 -0.630202 0.957223 5 1 0 -1.568142 1.409018 -0.144493 6 1 0 -1.180305 0.576296 -1.646553 7 8 0 1.002658 0.939419 -0.233177 8 1 0 1.846367 0.646910 0.126464 9 1 0 0.282855 -1.013628 -0.426472 10 1 0 -0.105736 -0.210950 1.107346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518121 0.000000 3 S 2.802220 1.834286 0.000000 4 H 3.019877 2.402327 1.344332 0.000000 5 H 2.160663 1.089354 2.432471 2.626159 0.000000 6 H 2.150137 1.090849 2.364505 3.296658 1.760690 7 O 1.427171 2.370573 4.046263 4.285170 2.614842 8 H 1.966186 3.220195 4.755931 4.892487 3.509002 9 H 1.095369 2.150709 2.968762 3.403415 3.061849 10 H 1.097204 2.155666 3.013019 2.733634 2.515955 6 7 8 9 10 6 H 0.000000 7 O 2.625799 0.000000 8 H 3.508464 0.962677 0.000000 9 H 2.481390 2.090424 2.346848 0.000000 10 H 3.059153 2.085399 2.347075 1.774230 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 1.038031 -0.479389 -0.056762 2 6 0 -0.029064 0.593536 0.065023 3 16 0 -1.733771 -0.068211 -0.078753 4 1 0 -1.745682 -0.742983 1.083903 5 1 0 0.079146 1.143683 0.999004 6 1 0 0.066754 1.307672 -0.753988 7 8 0 2.303867 0.174695 0.024798 8 1 0 3.004216 -0.480480 -0.058897 9 1 0 0.924309 -1.006697 -1.010097 10 1 0 0.926862 -1.212264 0.752183 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2494045 2.3797869 2.2794298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5263890033 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= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 0.004428 0.000151 -0.000091 Ang= 0.51 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) = -553.313178490 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000610966 -0.000864540 0.000405946 2 6 0.000289526 0.000173672 -0.000424583 3 16 -0.000085010 0.000037334 0.000306146 4 1 -0.000068601 -0.000133707 -0.000027146 5 1 -0.000060829 -0.000087733 -0.000005097 6 1 0.000077514 0.000095282 0.000082055 7 8 0.000391579 0.000764930 -0.000225440 8 1 -0.000007622 -0.000173465 0.000024223 9 1 0.000062717 0.000095355 -0.000000689 10 1 0.000011692 0.000092873 -0.000135416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864540 RMS 0.000294324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714633 RMS 0.000157878 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.80D-05 DEPred=-1.93D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 4.7568D-01 2.1217D-01 Trust test= 9.33D-01 RLast= 7.07D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00292 0.00459 0.01461 0.04474 0.04737 Eigenvalues --- 0.05473 0.05930 0.11119 0.11533 0.13568 Eigenvalues --- 0.13914 0.15309 0.17901 0.20747 0.23575 Eigenvalues --- 0.24084 0.26021 0.31605 0.32837 0.33806 Eigenvalues --- 0.34664 0.34780 0.38164 0.53962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.08828154D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76354 0.23646 Iteration 1 RMS(Cart)= 0.00331464 RMS(Int)= 0.00001763 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86883 -0.00008 -0.00067 0.00074 0.00007 2.86890 R2 2.69696 0.00071 -0.00111 0.00351 0.00239 2.69935 R3 2.06995 -0.00007 0.00033 -0.00074 -0.00042 2.06953 R4 2.07342 -0.00015 0.00044 -0.00114 -0.00069 2.07272 R5 3.46630 0.00021 -0.00033 0.00122 0.00089 3.46719 R6 2.05858 -0.00006 0.00025 -0.00058 -0.00033 2.05825 R7 2.06141 -0.00006 0.00020 -0.00048 -0.00028 2.06112 R8 2.54042 -0.00003 -0.00001 -0.00011 -0.00012 2.54030 R9 1.81920 0.00006 -0.00008 0.00016 0.00008 1.81927 A1 1.87020 -0.00013 -0.00030 -0.00094 -0.00124 1.86896 A2 1.91460 0.00008 -0.00014 0.00073 0.00059 1.91519 A3 1.91953 0.00002 -0.00022 0.00046 0.00024 1.91976 A4 1.94169 -0.00001 0.00066 -0.00142 -0.00076 1.94093 A5 1.93249 0.00002 0.00042 -0.00088 -0.00046 1.93203 A6 1.88558 0.00002 -0.00043 0.00205 0.00162 1.88720 A7 1.97359 -0.00016 -0.00052 0.00009 -0.00043 1.97316 A8 1.93465 0.00006 0.00053 -0.00121 -0.00068 1.93397 A9 1.91846 0.00001 -0.00014 0.00071 0.00056 1.91903 A10 1.91954 -0.00004 0.00014 -0.00142 -0.00127 1.91826 A11 1.83274 0.00017 0.00075 0.00016 0.00091 1.83366 A12 1.88008 -0.00003 -0.00078 0.00187 0.00109 1.88116 A13 1.69262 0.00036 0.00088 0.00058 0.00146 1.69409 A14 1.90538 -0.00029 0.00084 -0.00290 -0.00206 1.90332 D1 3.10648 0.00008 0.00026 0.00163 0.00189 3.10837 D2 -1.01186 -0.00004 0.00047 -0.00111 -0.00064 -1.01250 D3 1.06464 -0.00004 -0.00026 0.00091 0.00064 1.06528 D4 0.99652 0.00013 -0.00028 0.00349 0.00321 0.99973 D5 -3.12182 0.00000 -0.00007 0.00076 0.00068 -3.12113 D6 -1.04532 0.00001 -0.00080 0.00277 0.00197 -1.04335 D7 -1.07503 0.00005 0.00046 0.00026 0.00072 -1.07431 D8 1.08982 -0.00008 0.00067 -0.00247 -0.00181 1.08801 D9 -3.11687 -0.00008 -0.00006 -0.00046 -0.00052 -3.11739 D10 -3.13120 0.00001 -0.00070 0.00306 0.00236 -3.12884 D11 -1.03848 0.00002 -0.00067 0.00254 0.00187 -1.03662 D12 1.05858 0.00006 -0.00049 0.00359 0.00309 1.06167 D13 1.20483 -0.00008 -0.00936 -0.00203 -0.01139 1.19344 D14 -0.96827 -0.00001 -0.00978 0.00057 -0.00921 -0.97748 D15 -2.98665 -0.00004 -0.00933 -0.00102 -0.01036 -2.99701 Item Value Threshold Converged? Maximum Force 0.000715 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.011169 0.000006 NO RMS Displacement 0.003312 0.000004 NO Predicted change in Energy=-3.044445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010801 -0.054461 0.028409 2 6 0 -1.291167 0.446015 -0.570928 3 16 0 -2.675586 -0.742070 -0.375556 4 1 0 -2.797275 -0.636112 0.958991 5 1 0 -1.567193 1.410249 -0.146219 6 1 0 -1.179286 0.576193 -1.648036 7 8 0 1.002551 0.939848 -0.232767 8 1 0 1.845545 0.644906 0.126674 9 1 0 0.282202 -1.013495 -0.425405 10 1 0 -0.108204 -0.209164 1.107740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518157 0.000000 3 S 2.802261 1.834757 0.000000 4 H 3.014894 2.404165 1.344266 0.000000 5 H 2.160078 1.089181 2.431792 2.631005 0.000000 6 H 2.150465 1.090700 2.365573 3.299115 1.761129 7 O 1.428437 2.370521 4.046966 4.282828 2.613877 8 H 1.965975 3.219499 4.755688 4.887692 3.508134 9 H 1.095149 2.151009 2.970634 3.397374 3.061494 10 H 1.096837 2.155594 3.012575 2.726813 2.514669 6 7 8 9 10 6 H 0.000000 7 O 2.625956 0.000000 8 H 3.507695 0.962719 0.000000 9 H 2.481508 2.090828 2.345022 0.000000 10 H 3.059134 2.085896 2.347139 1.774796 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 1.037493 -0.479939 -0.058114 2 6 0 -0.028665 0.593799 0.065148 3 16 0 -1.734155 -0.067344 -0.078127 4 1 0 -1.742122 -0.755769 1.076455 5 1 0 0.079616 1.140993 1.000653 6 1 0 0.067508 1.309373 -0.752367 7 8 0 2.304216 0.174879 0.025904 8 1 0 3.003466 -0.481129 -0.060867 9 1 0 0.925278 -1.004554 -1.012860 10 1 0 0.926034 -1.213598 0.749582 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2327148 2.3795238 2.2787917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5027314369 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001486 -0.000027 0.000026 Ang= -0.17 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) = -553.313181870 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 -0.000338907 -0.000118064 -0.000123317 2 6 0.000143701 -0.000072529 0.000065932 3 16 -0.000041146 -0.000064416 0.000019909 4 1 0.000013073 0.000006340 0.000005519 5 1 -0.000026227 0.000063706 -0.000053350 6 1 0.000015323 0.000062092 0.000026278 7 8 0.000097795 0.000168871 0.000027132 8 1 0.000060128 -0.000046295 -0.000020166 9 1 0.000052616 -0.000010975 0.000038689 10 1 0.000023645 0.000011269 0.000013374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338907 RMS 0.000090065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193191 RMS 0.000050917 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.38D-06 DEPred=-3.04D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 4.7568D-01 5.9026D-02 Trust test= 1.11D+00 RLast= 1.97D-02 DXMaxT set to 2.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00291 0.00457 0.01326 0.04657 0.04834 Eigenvalues --- 0.05507 0.05857 0.11067 0.11501 0.13518 Eigenvalues --- 0.13911 0.15208 0.18432 0.21411 0.22844 Eigenvalues --- 0.24016 0.26037 0.30510 0.32774 0.33803 Eigenvalues --- 0.34514 0.34987 0.36189 0.53907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.44261366D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31506 -0.25527 -0.05980 Iteration 1 RMS(Cart)= 0.00068520 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 -0.00012 0.00019 -0.00056 -0.00037 2.86853 R2 2.69935 0.00019 0.00104 -0.00020 0.00084 2.70019 R3 2.06953 0.00001 -0.00021 0.00017 -0.00004 2.06949 R4 2.07272 0.00001 -0.00033 0.00025 -0.00008 2.07264 R5 3.46719 0.00006 0.00036 0.00002 0.00038 3.46757 R6 2.05825 0.00004 -0.00017 0.00025 0.00009 2.05834 R7 2.06112 -0.00002 -0.00014 0.00004 -0.00010 2.06103 R8 2.54030 0.00000 -0.00004 0.00004 0.00000 2.54030 R9 1.81927 0.00006 0.00004 0.00009 0.00014 1.81941 A1 1.86896 0.00006 -0.00031 0.00056 0.00024 1.86921 A2 1.91519 0.00004 0.00022 0.00032 0.00054 1.91574 A3 1.91976 0.00001 0.00013 0.00001 0.00014 1.91991 A4 1.94093 -0.00004 -0.00041 0.00005 -0.00035 1.94057 A5 1.93203 -0.00005 -0.00025 -0.00028 -0.00053 1.93150 A6 1.88720 -0.00002 0.00062 -0.00065 -0.00003 1.88717 A7 1.97316 -0.00009 -0.00000 -0.00035 -0.00036 1.97280 A8 1.93397 0.00007 -0.00035 0.00070 0.00035 1.93432 A9 1.91903 0.00000 0.00021 -0.00017 0.00005 1.91907 A10 1.91826 0.00002 -0.00044 0.00041 -0.00003 1.91824 A11 1.83366 0.00006 0.00010 0.00036 0.00046 1.83412 A12 1.88116 -0.00006 0.00054 -0.00103 -0.00049 1.88068 A13 1.69409 -0.00004 0.00024 -0.00049 -0.00025 1.69384 A14 1.90332 -0.00001 -0.00086 0.00043 -0.00043 1.90289 D1 3.10837 0.00001 0.00053 0.00020 0.00073 3.10910 D2 -1.01250 0.00002 -0.00032 0.00102 0.00070 -1.01180 D3 1.06528 -0.00001 0.00027 0.00008 0.00034 1.06563 D4 0.99973 0.00001 0.00108 -0.00039 0.00070 1.00043 D5 -3.12113 0.00001 0.00023 0.00043 0.00067 -3.12047 D6 -1.04335 -0.00001 0.00082 -0.00051 0.00031 -1.04304 D7 -1.07431 -0.00000 0.00011 0.00020 0.00031 -1.07400 D8 1.08801 0.00000 -0.00074 0.00102 0.00028 1.08829 D9 -3.11739 -0.00002 -0.00015 0.00008 -0.00007 -3.11746 D10 -3.12884 0.00002 0.00092 0.00133 0.00225 -3.12659 D11 -1.03662 0.00008 0.00076 0.00211 0.00286 -1.03375 D12 1.06167 -0.00000 0.00110 0.00114 0.00224 1.06391 D13 1.19344 0.00001 -0.00122 0.00038 -0.00084 1.19260 D14 -0.97748 -0.00002 -0.00043 -0.00060 -0.00102 -0.97850 D15 -2.99701 0.00000 -0.00090 0.00021 -0.00069 -2.99770 Item Value Threshold Converged? Maximum Force 0.000193 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.002008 0.000006 NO RMS Displacement 0.000685 0.000004 NO Predicted change in Energy=-3.718750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010348 -0.054347 0.028425 2 6 0 -1.291282 0.446136 -0.571140 3 16 0 -2.675678 -0.742219 -0.375348 4 1 0 -2.796382 -0.636459 0.959307 5 1 0 -1.567551 1.410550 -0.146881 6 1 0 -1.179162 0.576417 -1.648158 7 8 0 1.002623 0.940295 -0.231907 8 1 0 1.845740 0.643844 0.126195 9 1 0 0.282508 -1.013193 -0.425283 10 1 0 -0.108776 -0.209115 1.107693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517960 0.000000 3 S 2.801952 1.834959 0.000000 4 H 3.013822 2.404081 1.344268 0.000000 5 H 2.160190 1.089227 2.431987 2.631335 0.000000 6 H 2.150286 1.090648 2.366096 3.299294 1.760812 7 O 1.428879 2.370922 4.047386 4.282240 2.614223 8 H 1.966137 3.219669 4.755621 4.886977 3.508983 9 H 1.095129 2.151216 2.970991 3.396849 3.061823 10 H 1.096796 2.155493 3.012075 2.725411 2.515013 6 7 8 9 10 6 H 0.000000 7 O 2.626473 0.000000 8 H 3.507549 0.962790 0.000000 9 H 2.481686 2.090951 2.343841 0.000000 10 H 3.059003 2.085876 2.347554 1.774728 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 1.037139 -0.479740 -0.058209 2 6 0 -0.028651 0.594111 0.064821 3 16 0 -1.734240 -0.067433 -0.078014 4 1 0 -1.741249 -0.756226 1.076356 5 1 0 0.079579 1.141849 1.000066 6 1 0 0.067721 1.309573 -0.752699 7 8 0 2.304552 0.174642 0.026327 8 1 0 3.003271 -0.481777 -0.062395 9 1 0 0.925570 -1.004548 -1.012901 10 1 0 0.925606 -1.213305 0.749507 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2284022 2.3793027 2.2785323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4930430967 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000004 0.000013 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) = -553.313182355 A.U. after 7 cycles NFock= 7 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 -0.000073756 0.000025660 -0.000067711 2 6 0.000070560 -0.000047544 0.000048024 3 16 0.000005467 -0.000011194 -0.000005546 4 1 0.000006197 0.000005299 0.000002556 5 1 -0.000006762 0.000022632 -0.000015710 6 1 -0.000007284 0.000017202 -0.000018692 7 8 -0.000006620 0.000008108 0.000060133 8 1 0.000005458 -0.000010146 -0.000046182 9 1 0.000006278 -0.000006447 0.000014624 10 1 0.000000463 -0.000003569 0.000028505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073756 RMS 0.000031146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066517 RMS 0.000017342 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.85D-07 DEPred=-3.72D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.06D-03 DXMaxT set to 2.83D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00292 0.00450 0.00813 0.04763 0.04866 Eigenvalues --- 0.05556 0.05911 0.10895 0.11616 0.13641 Eigenvalues --- 0.14129 0.15715 0.18579 0.20903 0.23154 Eigenvalues --- 0.24341 0.26035 0.30277 0.33773 0.34086 Eigenvalues --- 0.34918 0.35378 0.38098 0.54461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.18634620D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06141 -1.02118 -0.01829 -0.02194 Iteration 1 RMS(Cart)= 0.00069848 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86853 -0.00007 -0.00033 -0.00002 -0.00035 2.86818 R2 2.70019 -0.00001 0.00109 -0.00069 0.00040 2.70059 R3 2.06949 0.00000 -0.00009 0.00004 -0.00005 2.06945 R4 2.07264 0.00003 -0.00015 0.00018 0.00003 2.07267 R5 3.46757 -0.00001 0.00047 -0.00032 0.00016 3.46773 R6 2.05834 0.00002 0.00005 -0.00001 0.00005 2.05839 R7 2.06103 0.00002 -0.00013 0.00016 0.00002 2.06105 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 1.81941 -0.00001 0.00015 -0.00013 0.00003 1.81944 A1 1.86921 -0.00000 0.00024 -0.00017 0.00007 1.86928 A2 1.91574 -0.00000 0.00061 -0.00046 0.00016 1.91590 A3 1.91991 0.00002 0.00018 0.00006 0.00024 1.92015 A4 1.94057 0.00000 -0.00047 0.00028 -0.00019 1.94039 A5 1.93150 -0.00001 -0.00062 0.00040 -0.00022 1.93128 A6 1.88717 -0.00001 0.00007 -0.00012 -0.00005 1.88712 A7 1.97280 -0.00003 -0.00035 0.00009 -0.00026 1.97255 A8 1.93432 0.00002 0.00030 -0.00008 0.00021 1.93453 A9 1.91907 0.00001 0.00008 0.00008 0.00017 1.91924 A10 1.91824 0.00001 -0.00009 0.00009 -0.00001 1.91823 A11 1.83412 0.00001 0.00045 -0.00026 0.00020 1.83431 A12 1.88068 -0.00002 -0.00040 0.00008 -0.00032 1.88036 A13 1.69384 -0.00002 -0.00029 0.00012 -0.00016 1.69367 A14 1.90289 0.00001 -0.00061 0.00043 -0.00019 1.90270 D1 3.10910 -0.00000 0.00082 -0.00043 0.00039 3.10949 D2 -1.01180 0.00000 0.00067 -0.00031 0.00036 -1.01144 D3 1.06563 0.00000 0.00042 -0.00022 0.00020 1.06582 D4 1.00043 -0.00000 0.00089 -0.00041 0.00049 1.00091 D5 -3.12047 0.00000 0.00074 -0.00029 0.00045 -3.12001 D6 -1.04304 0.00000 0.00049 -0.00020 0.00029 -1.04275 D7 -1.07400 -0.00000 0.00032 -0.00001 0.00030 -1.07369 D8 1.08829 0.00000 0.00016 0.00010 0.00027 1.08856 D9 -3.11746 0.00000 -0.00009 0.00020 0.00011 -3.11736 D10 -3.12659 0.00003 0.00255 0.00065 0.00321 -3.12338 D11 -1.03375 0.00003 0.00318 0.00016 0.00333 -1.03042 D12 1.06391 0.00002 0.00254 0.00045 0.00300 1.06691 D13 1.19260 0.00000 -0.00048 0.00003 -0.00046 1.19214 D14 -0.97850 -0.00001 -0.00055 0.00000 -0.00054 -0.97904 D15 -2.99770 0.00001 -0.00028 0.00001 -0.00027 -2.99797 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.002373 0.000006 NO RMS Displacement 0.000698 0.000004 NO Predicted change in Energy=-1.587279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010013 -0.054152 0.028739 2 6 0 -1.291271 0.446220 -0.571201 3 16 0 -2.675537 -0.742411 -0.375389 4 1 0 -2.795933 -0.636695 0.959298 5 1 0 -1.567845 1.410718 -0.147268 6 1 0 -1.178951 0.576577 -1.648202 7 8 0 1.002486 0.940752 -0.230997 8 1 0 1.846022 0.642843 0.124939 9 1 0 0.282666 -1.012820 -0.424991 10 1 0 -0.109263 -0.209124 1.107975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517775 0.000000 3 S 2.801643 1.835042 0.000000 4 H 3.013077 2.403984 1.344270 0.000000 5 H 2.160199 1.089252 2.432075 2.631461 0.000000 6 H 2.150252 1.090660 2.366338 3.299351 1.760635 7 O 1.429091 2.370997 4.047437 4.281720 2.614284 8 H 1.966211 3.219609 4.755392 4.886831 3.509732 9 H 1.095105 2.151152 2.970951 3.396395 3.061872 10 H 1.096811 2.155517 3.011732 2.724540 2.515350 6 7 8 9 10 6 H 0.000000 7 O 2.626740 0.000000 8 H 3.506976 0.962805 0.000000 9 H 2.481684 2.090986 2.342589 0.000000 10 H 3.059096 2.085917 2.348478 1.774688 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 1.036875 -0.479662 -0.058101 2 6 0 -0.028597 0.594280 0.064617 3 16 0 -1.734210 -0.067479 -0.077986 4 1 0 -1.740729 -0.756317 1.076364 5 1 0 0.079570 1.142424 0.999662 6 1 0 0.067844 1.309673 -0.752972 7 8 0 2.304632 0.174480 0.026695 8 1 0 3.003073 -0.481881 -0.064752 9 1 0 0.925616 -1.004519 -1.012775 10 1 0 0.925269 -1.213259 0.749595 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2255986 2.3793924 2.2785844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4922091152 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000033 -0.000002 0.000010 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) = -553.313182574 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000093180 0.000082778 -0.000043311 2 6 -0.000011939 -0.000014353 0.000016570 3 16 0.000016484 0.000013828 -0.000013137 4 1 -0.000000171 0.000002165 0.000000525 5 1 0.000000941 0.000001444 0.000006462 6 1 -0.000006706 -0.000013620 -0.000015127 7 8 -0.000062690 -0.000062695 0.000073840 8 1 -0.000004504 0.000003490 -0.000046527 9 1 -0.000008746 -0.000013915 0.000004644 10 1 -0.000015848 0.000000877 0.000016060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093180 RMS 0.000034395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093353 RMS 0.000019195 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.19D-07 DEPred=-1.59D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.73D-03 DXMaxT set to 2.83D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00290 0.00338 0.00494 0.04740 0.04777 Eigenvalues --- 0.05620 0.06078 0.11393 0.11866 0.13591 Eigenvalues --- 0.14299 0.15721 0.18599 0.21342 0.23885 Eigenvalues --- 0.24548 0.26033 0.31488 0.33420 0.33863 Eigenvalues --- 0.34714 0.35007 0.45549 0.55027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.77463825D-07. 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 5 DidBck=F Rises=F RFO-DIIS coefs: 2.42516 -1.42516 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095679 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86818 0.00000 -0.00050 0.00021 -0.00028 2.86789 R2 2.70059 -0.00009 0.00057 -0.00040 0.00017 2.70076 R3 2.06945 0.00001 -0.00006 0.00006 -0.00001 2.06944 R4 2.07267 0.00002 0.00004 0.00001 0.00005 2.07273 R5 3.46773 -0.00002 0.00022 -0.00015 0.00008 3.46780 R6 2.05839 0.00000 0.00007 -0.00001 0.00006 2.05844 R7 2.06105 0.00001 0.00003 -0.00000 0.00003 2.06108 R8 2.54030 0.00000 0.00001 -0.00000 0.00000 2.54030 R9 1.81944 -0.00002 0.00004 -0.00004 -0.00000 1.81944 A1 1.86928 -0.00001 0.00009 -0.00005 0.00004 1.86931 A2 1.91590 -0.00001 0.00023 -0.00013 0.00009 1.91599 A3 1.92015 -0.00000 0.00034 -0.00023 0.00012 1.92026 A4 1.94039 0.00002 -0.00027 0.00025 -0.00001 1.94037 A5 1.93128 0.00001 -0.00031 0.00013 -0.00018 1.93110 A6 1.88712 0.00000 -0.00007 0.00002 -0.00005 1.88707 A7 1.97255 0.00002 -0.00036 0.00020 -0.00016 1.97239 A8 1.93453 -0.00001 0.00030 -0.00009 0.00022 1.93475 A9 1.91924 -0.00000 0.00024 -0.00016 0.00007 1.91931 A10 1.91823 -0.00000 -0.00001 0.00000 -0.00000 1.91823 A11 1.83431 -0.00002 0.00028 -0.00021 0.00007 1.83438 A12 1.88036 0.00001 -0.00046 0.00025 -0.00021 1.88015 A13 1.69367 -0.00000 -0.00023 0.00015 -0.00009 1.69359 A14 1.90270 0.00003 -0.00027 0.00027 0.00000 1.90271 D1 3.10949 -0.00000 0.00056 -0.00001 0.00055 3.11003 D2 -1.01144 0.00000 0.00051 0.00008 0.00059 -1.01085 D3 1.06582 0.00001 0.00028 0.00023 0.00051 1.06634 D4 1.00091 -0.00001 0.00069 -0.00021 0.00049 1.00140 D5 -3.12001 -0.00000 0.00064 -0.00012 0.00053 -3.11949 D6 -1.04275 0.00000 0.00041 0.00004 0.00045 -1.04230 D7 -1.07369 -0.00000 0.00043 -0.00001 0.00042 -1.07328 D8 1.08856 0.00000 0.00038 0.00008 0.00046 1.08902 D9 -3.11736 0.00001 0.00015 0.00023 0.00038 -3.11698 D10 -3.12338 0.00002 0.00457 0.00009 0.00466 -3.11872 D11 -1.03042 0.00001 0.00475 0.00004 0.00479 -1.02563 D12 1.06691 0.00003 0.00427 0.00033 0.00460 1.07151 D13 1.19214 0.00000 -0.00065 0.00059 -0.00006 1.19208 D14 -0.97904 0.00000 -0.00078 0.00056 -0.00022 -0.97927 D15 -2.99797 0.00000 -0.00039 0.00037 -0.00001 -2.99798 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.003871 0.000006 NO RMS Displacement 0.000957 0.000004 NO Predicted change in Energy=-1.387337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009781 -0.053903 0.029194 2 6 0 -1.291219 0.446265 -0.571151 3 16 0 -2.675310 -0.742664 -0.375525 4 1 0 -2.795929 -0.636777 0.959130 5 1 0 -1.568180 1.410832 -0.147551 6 1 0 -1.178627 0.576589 -1.648144 7 8 0 1.002196 0.941419 -0.229662 8 1 0 1.846521 0.641731 0.122891 9 1 0 0.282990 -1.012353 -0.424653 10 1 0 -0.109833 -0.209229 1.108372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517624 0.000000 3 S 2.801411 1.835083 0.000000 4 H 3.012728 2.403932 1.344271 0.000000 5 H 2.160243 1.089282 2.432130 2.631504 0.000000 6 H 2.150185 1.090677 2.366443 3.299364 1.760538 7 O 1.429181 2.370980 4.047402 4.281318 2.614178 8 H 1.966291 3.219521 4.755200 4.887353 3.510675 9 H 1.095101 2.151084 2.970974 3.396418 3.061935 10 H 1.096840 2.155491 3.011341 2.724001 2.515694 6 7 8 9 10 6 H 0.000000 7 O 2.627009 0.000000 8 H 3.506041 0.962804 0.000000 9 H 2.481530 2.091053 2.341031 0.000000 10 H 3.059118 2.085889 2.350027 1.774678 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 1.036702 -0.479622 -0.057931 2 6 0 -0.028542 0.594391 0.064291 3 16 0 -1.734163 -0.067538 -0.077962 4 1 0 -1.740495 -0.755834 1.076712 5 1 0 0.079564 1.143156 0.999013 6 1 0 0.067909 1.309445 -0.753615 7 8 0 2.304636 0.174326 0.027239 8 1 0 3.002965 -0.481599 -0.068103 9 1 0 0.925736 -1.004660 -1.012535 10 1 0 0.924881 -1.213129 0.749856 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2243812 2.3795112 2.2786922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4935780561 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000002 0.000008 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) = -553.313182779 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 0.000196233 0.000102426 0.000007186 2 6 -0.000080602 0.000013191 -0.000028571 3 16 0.000018221 0.000027585 -0.000014410 4 1 -0.000003514 -0.000000496 -0.000000437 5 1 0.000012409 -0.000020658 0.000020944 6 1 -0.000007516 -0.000027956 -0.000007981 7 8 -0.000086943 -0.000090146 0.000058725 8 1 -0.000009193 0.000005090 -0.000035092 9 1 -0.000017017 -0.000007926 -0.000001282 10 1 -0.000022078 -0.000001110 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196233 RMS 0.000051991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130777 RMS 0.000028112 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.06D-07 DEPred=-1.39D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.27D-03 DXMaxT set to 2.83D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00180 0.00295 0.00474 0.04683 0.04737 Eigenvalues --- 0.05638 0.06075 0.11504 0.11888 0.13580 Eigenvalues --- 0.14340 0.15138 0.18745 0.21603 0.24053 Eigenvalues --- 0.24347 0.26034 0.31812 0.33454 0.33880 Eigenvalues --- 0.34581 0.35029 0.52250 0.55447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.71926873D-07. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 2.24945 -1.24945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00122332 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 3 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 2.86789 0.00006 -0.00036 0.00022 -0.00013 2.86776 R2 2.70076 -0.00013 0.00021 -0.00032 -0.00010 2.70066 R3 2.06944 0.00000 -0.00001 0.00002 0.00001 2.06945 R4 2.07273 0.00000 0.00007 0.00001 0.00008 2.07281 R5 3.46780 -0.00003 0.00010 -0.00013 -0.00003 3.46777 R6 2.05844 -0.00001 0.00007 -0.00003 0.00004 2.05848 R7 2.06108 0.00000 0.00004 -0.00000 0.00004 2.06112 R8 2.54030 -0.00000 0.00000 0.00000 0.00000 2.54031 R9 1.81944 -0.00002 -0.00000 -0.00002 -0.00002 1.81941 A1 1.86931 -0.00001 0.00005 -0.00005 -0.00000 1.86931 A2 1.91599 -0.00002 0.00012 -0.00015 -0.00004 1.91595 A3 1.92026 -0.00001 0.00015 -0.00010 0.00005 1.92031 A4 1.94037 0.00002 -0.00002 0.00011 0.00009 1.94047 A5 1.93110 0.00002 -0.00023 0.00018 -0.00005 1.93104 A6 1.88707 0.00000 -0.00006 0.00001 -0.00004 1.88702 A7 1.97239 0.00005 -0.00020 0.00015 -0.00005 1.97234 A8 1.93475 -0.00003 0.00027 -0.00017 0.00010 1.93485 A9 1.91931 -0.00000 0.00009 -0.00005 0.00005 1.91936 A10 1.91823 -0.00001 -0.00001 0.00002 0.00002 1.91824 A11 1.83438 -0.00003 0.00009 -0.00014 -0.00006 1.83432 A12 1.88015 0.00002 -0.00026 0.00020 -0.00006 1.88009 A13 1.69359 0.00001 -0.00011 0.00006 -0.00005 1.69354 A14 1.90271 0.00002 0.00000 0.00015 0.00015 1.90285 D1 3.11003 -0.00000 0.00068 -0.00013 0.00055 3.11058 D2 -1.01085 -0.00000 0.00074 -0.00013 0.00061 -1.01024 D3 1.06634 0.00000 0.00064 -0.00002 0.00062 1.06696 D4 1.00140 -0.00001 0.00061 -0.00014 0.00046 1.00186 D5 -3.11949 -0.00001 0.00066 -0.00014 0.00052 -3.11897 D6 -1.04230 0.00000 0.00056 -0.00003 0.00054 -1.04176 D7 -1.07328 0.00000 0.00052 -0.00001 0.00051 -1.07276 D8 1.08902 0.00000 0.00057 0.00000 0.00057 1.08959 D9 -3.11698 0.00001 0.00048 0.00011 0.00059 -3.11639 D10 -3.11872 0.00002 0.00583 0.00009 0.00591 -3.11281 D11 -1.02563 -0.00000 0.00599 -0.00007 0.00591 -1.01971 D12 1.07151 0.00003 0.00575 0.00014 0.00588 1.07740 D13 1.19208 -0.00000 -0.00007 0.00025 0.00018 1.19226 D14 -0.97927 0.00001 -0.00028 0.00035 0.00007 -0.97919 D15 -2.99798 -0.00000 -0.00002 0.00018 0.00017 -2.99781 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.005249 0.000006 NO RMS Displacement 0.001223 0.000004 NO Predicted change in Energy=-1.359673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009651 -0.053581 0.029840 2 6 0 -1.291149 0.446277 -0.571017 3 16 0 -2.675022 -0.742950 -0.375808 4 1 0 -2.796265 -0.636768 0.958768 5 1 0 -1.568519 1.410868 -0.147685 6 1 0 -1.178229 0.576497 -1.648008 7 8 0 1.001769 0.942214 -0.228038 8 1 0 1.847187 0.640511 0.120113 9 1 0 0.283428 -1.011782 -0.424201 10 1 0 -0.110462 -0.209378 1.108938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517553 0.000000 3 S 2.801294 1.835067 0.000000 4 H 3.012669 2.403872 1.344272 0.000000 5 H 2.160264 1.089302 2.432143 2.631428 0.000000 6 H 2.150170 1.090696 2.366394 3.299293 1.760531 7 O 1.429128 2.370878 4.047271 4.280975 2.613899 8 H 1.966330 3.219401 4.755027 4.888397 3.511725 9 H 1.095106 2.150996 2.971034 3.396726 3.061927 10 H 1.096883 2.155494 3.011003 2.723738 2.515994 6 7 8 9 10 6 H 0.000000 7 O 2.627252 0.000000 8 H 3.504781 0.962791 0.000000 9 H 2.481285 2.091074 2.339165 0.000000 10 H 3.059163 2.085839 2.352122 1.774688 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 1.036648 -0.479635 -0.057664 2 6 0 -0.028506 0.594436 0.063927 3 16 0 -1.734102 -0.067591 -0.077964 4 1 0 -1.740464 -0.755013 1.077232 5 1 0 0.079569 1.143844 0.998299 6 1 0 0.067892 1.309013 -0.754428 7 8 0 2.304553 0.174204 0.027881 8 1 0 3.002923 -0.480927 -0.072371 9 1 0 0.925928 -1.004882 -1.012186 10 1 0 0.924506 -1.213014 0.750255 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2243770 2.3796639 2.2788531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4972567943 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000004 0.000003 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) = -553.313182966 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000212431 0.000074542 0.000046147 2 6 -0.000115914 0.000029782 -0.000064673 3 16 0.000009616 0.000029245 -0.000004188 4 1 -0.000006830 -0.000004829 -0.000001197 5 1 0.000017473 -0.000033141 0.000024383 6 1 -0.000002274 -0.000026725 0.000005001 7 8 -0.000068964 -0.000066539 0.000028449 8 1 -0.000008272 -0.000000506 -0.000014894 9 1 -0.000017432 -0.000000661 -0.000001099 10 1 -0.000019833 -0.000001167 -0.000017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212431 RMS 0.000053667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103285 RMS 0.000028236 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.87D-07 DEPred=-1.36D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.04D-02 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00143 0.00292 0.00472 0.04695 0.04794 Eigenvalues --- 0.05651 0.05984 0.11382 0.11595 0.13654 Eigenvalues --- 0.14088 0.15165 0.19038 0.21758 0.23476 Eigenvalues --- 0.24127 0.26037 0.30786 0.33799 0.34221 Eigenvalues --- 0.34579 0.35044 0.50907 0.54097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.44986748D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.61412 -0.61412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078096 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000000 Iteration 3 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 2.86776 0.00010 -0.00008 0.00021 0.00013 2.86789 R2 2.70066 -0.00010 -0.00006 -0.00022 -0.00028 2.70038 R3 2.06945 -0.00000 0.00001 0.00001 0.00001 2.06946 R4 2.07281 -0.00002 0.00005 -0.00001 0.00004 2.07285 R5 3.46777 -0.00002 -0.00002 -0.00008 -0.00010 3.46767 R6 2.05848 -0.00002 0.00002 -0.00003 -0.00001 2.05847 R7 2.06112 -0.00001 0.00002 -0.00002 0.00001 2.06112 R8 2.54031 -0.00000 0.00000 -0.00000 0.00000 2.54031 R9 1.81941 -0.00001 -0.00002 -0.00001 -0.00003 1.81938 A1 1.86931 -0.00000 -0.00000 -0.00001 -0.00001 1.86931 A2 1.91595 -0.00002 -0.00002 -0.00010 -0.00013 1.91582 A3 1.92031 -0.00001 0.00003 -0.00012 -0.00009 1.92022 A4 1.94047 0.00001 0.00006 0.00011 0.00016 1.94063 A5 1.93104 0.00001 -0.00003 0.00012 0.00009 1.93113 A6 1.88702 0.00001 -0.00003 -0.00000 -0.00003 1.88700 A7 1.97234 0.00006 -0.00003 0.00014 0.00011 1.97244 A8 1.93485 -0.00004 0.00006 -0.00016 -0.00011 1.93474 A9 1.91936 -0.00001 0.00003 -0.00005 -0.00003 1.91933 A10 1.91824 -0.00001 0.00001 -0.00000 0.00001 1.91825 A11 1.83432 -0.00002 -0.00003 -0.00007 -0.00011 1.83422 A12 1.88009 0.00003 -0.00004 0.00017 0.00013 1.88022 A13 1.69354 0.00002 -0.00003 0.00008 0.00005 1.69359 A14 1.90285 0.00000 0.00009 0.00007 0.00016 1.90301 D1 3.11058 -0.00000 0.00034 -0.00001 0.00033 3.11091 D2 -1.01024 -0.00000 0.00037 -0.00004 0.00034 -1.00991 D3 1.06696 0.00000 0.00038 0.00003 0.00041 1.06737 D4 1.00186 -0.00000 0.00028 -0.00008 0.00021 1.00207 D5 -3.11897 -0.00001 0.00032 -0.00010 0.00022 -3.11875 D6 -1.04176 -0.00000 0.00033 -0.00004 0.00029 -1.04147 D7 -1.07276 0.00001 0.00032 0.00006 0.00038 -1.07239 D8 1.08959 0.00000 0.00035 0.00003 0.00039 1.08998 D9 -3.11639 0.00001 0.00036 0.00010 0.00046 -3.11593 D10 -3.11281 0.00001 0.00363 -0.00001 0.00362 -3.10919 D11 -1.01971 -0.00001 0.00363 -0.00008 0.00355 -1.01616 D12 1.07740 0.00002 0.00361 0.00007 0.00369 1.08108 D13 1.19226 -0.00001 0.00011 0.00029 0.00039 1.19265 D14 -0.97919 0.00001 0.00005 0.00040 0.00045 -0.97874 D15 -2.99781 -0.00000 0.00010 0.00025 0.00035 -2.99746 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.003393 0.000006 NO RMS Displacement 0.000781 0.000004 NO Predicted change in Energy=-7.249481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009731 -0.053380 0.030248 2 6 0 -1.291115 0.446222 -0.570898 3 16 0 -2.674867 -0.743119 -0.376022 4 1 0 -2.796833 -0.636604 0.958463 5 1 0 -1.568659 1.410767 -0.147588 6 1 0 -1.178013 0.576345 -1.647885 7 8 0 1.001488 0.942710 -0.227058 8 1 0 1.847636 0.639916 0.118318 9 1 0 0.283783 -1.011436 -0.423950 10 1 0 -0.110763 -0.209513 1.109275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517623 0.000000 3 S 2.801403 1.835014 0.000000 4 H 3.013061 2.403881 1.344273 0.000000 5 H 2.160247 1.089298 2.432098 2.631252 0.000000 6 H 2.150214 1.090699 2.366261 3.299223 1.760612 7 O 1.428980 2.370813 4.047195 4.280997 2.613627 8 H 1.966294 3.219362 4.755017 4.889422 3.512263 9 H 1.095113 2.150968 2.971178 3.397317 3.061860 10 H 1.096903 2.155505 3.010891 2.723990 2.516042 6 7 8 9 10 6 H 0.000000 7 O 2.627394 0.000000 8 H 3.504008 0.962775 0.000000 9 H 2.481112 2.091065 2.338088 0.000000 10 H 3.059171 2.085787 2.353477 1.774691 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 1.036768 -0.479679 -0.057495 2 6 0 -0.028526 0.594397 0.063691 3 16 0 -1.734088 -0.067620 -0.077977 4 1 0 -1.740728 -0.754230 1.077701 5 1 0 0.079577 1.144087 0.997888 6 1 0 0.067800 1.308627 -0.754979 7 8 0 2.304480 0.174182 0.028281 8 1 0 3.002985 -0.480318 -0.074952 9 1 0 0.926134 -1.005058 -1.011963 10 1 0 0.924351 -1.212951 0.750508 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2258442 2.3796777 2.2788991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4994107127 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000109 0.000005 -0.000004 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) = -553.313183063 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.000126192 0.000023216 0.000051248 2 6 -0.000085374 0.000024157 -0.000062128 3 16 0.000000002 0.000017946 0.000006297 4 1 -0.000005536 -0.000006282 -0.000001137 5 1 0.000012670 -0.000026183 0.000014472 6 1 0.000001700 -0.000011632 0.000011213 7 8 -0.000028415 -0.000017146 0.000000223 8 1 -0.000002852 -0.000007371 0.000000352 9 1 -0.000008446 0.000004466 0.000001220 10 1 -0.000009941 -0.000001170 -0.000021760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126192 RMS 0.000033865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077956 RMS 0.000018084 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -9.63D-08 DEPred=-7.25D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 6.41D-03 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00295 0.00473 0.04686 0.04983 Eigenvalues --- 0.05664 0.05841 0.10473 0.11606 0.13699 Eigenvalues --- 0.14000 0.15491 0.19398 0.21547 0.22372 Eigenvalues --- 0.24095 0.26042 0.29391 0.33822 0.34369 Eigenvalues --- 0.34933 0.35043 0.41697 0.54331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.02313690D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.29067 -0.29067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024627 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86789 0.00008 0.00004 0.00018 0.00022 2.86811 R2 2.70038 -0.00004 -0.00008 -0.00010 -0.00018 2.70020 R3 2.06946 -0.00001 0.00000 -0.00001 -0.00000 2.06946 R4 2.07285 -0.00002 0.00001 -0.00003 -0.00002 2.07283 R5 3.46767 -0.00000 -0.00003 -0.00004 -0.00007 3.46761 R6 2.05847 -0.00002 -0.00000 -0.00003 -0.00004 2.05844 R7 2.06112 -0.00001 0.00000 -0.00002 -0.00002 2.06110 R8 2.54031 -0.00000 0.00000 -0.00000 -0.00000 2.54030 R9 1.81938 0.00000 -0.00001 0.00000 -0.00001 1.81937 A1 1.86931 0.00001 -0.00000 0.00001 0.00001 1.86931 A2 1.91582 -0.00001 -0.00004 -0.00005 -0.00009 1.91573 A3 1.92022 -0.00001 -0.00003 -0.00008 -0.00010 1.92012 A4 1.94063 0.00000 0.00005 0.00004 0.00009 1.94072 A5 1.93113 0.00001 0.00003 0.00008 0.00010 1.93123 A6 1.88700 0.00000 -0.00001 0.00000 -0.00001 1.88699 A7 1.97244 0.00003 0.00003 0.00010 0.00013 1.97257 A8 1.93474 -0.00003 -0.00003 -0.00015 -0.00018 1.93456 A9 1.91933 -0.00001 -0.00001 -0.00002 -0.00002 1.91931 A10 1.91825 -0.00001 0.00000 -0.00003 -0.00002 1.91823 A11 1.83422 -0.00001 -0.00003 -0.00001 -0.00004 1.83418 A12 1.88022 0.00002 0.00004 0.00011 0.00015 1.88037 A13 1.69359 0.00002 0.00002 0.00006 0.00008 1.69367 A14 1.90301 -0.00001 0.00005 -0.00002 0.00002 1.90303 D1 3.11091 0.00000 0.00010 0.00003 0.00013 3.11104 D2 -1.00991 -0.00000 0.00010 -0.00004 0.00005 -1.00985 D3 1.06737 -0.00000 0.00012 -0.00001 0.00011 1.06749 D4 1.00207 0.00000 0.00006 0.00001 0.00007 1.00214 D5 -3.11875 -0.00000 0.00006 -0.00006 -0.00000 -3.11875 D6 -1.04147 -0.00000 0.00009 -0.00003 0.00006 -1.04141 D7 -1.07239 0.00001 0.00011 0.00009 0.00020 -1.07219 D8 1.08998 0.00000 0.00011 0.00001 0.00013 1.09010 D9 -3.11593 0.00000 0.00013 0.00005 0.00019 -3.11574 D10 -3.10919 0.00000 0.00105 -0.00002 0.00103 -3.10816 D11 -1.01616 -0.00000 0.00103 -0.00006 0.00098 -1.01518 D12 1.08108 0.00001 0.00107 0.00002 0.00109 1.08217 D13 1.19265 -0.00001 0.00011 -0.00002 0.00009 1.19274 D14 -0.97874 0.00001 0.00013 0.00012 0.00025 -0.97849 D15 -2.99746 -0.00000 0.00010 0.00001 0.00011 -2.99735 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.000984 0.000006 NO RMS Displacement 0.000246 0.000004 NO Predicted change in Energy=-2.511574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009846 -0.053309 0.030372 2 6 0 -1.291131 0.446176 -0.570884 3 16 0 -2.674893 -0.743113 -0.376094 4 1 0 -2.797125 -0.636539 0.958359 5 1 0 -1.568651 1.410664 -0.147478 6 1 0 -1.177985 0.576253 -1.647859 7 8 0 1.001418 0.942866 -0.226790 8 1 0 1.847780 0.639785 0.117797 9 1 0 0.283957 -1.011324 -0.423873 10 1 0 -0.110827 -0.209551 1.109353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517741 0.000000 3 S 2.801584 1.834980 0.000000 4 H 3.013371 2.403929 1.344271 0.000000 5 H 2.160208 1.089278 2.432036 2.631172 0.000000 6 H 2.150291 1.090687 2.366189 3.299221 1.760684 7 O 1.428884 2.370840 4.047232 4.281124 2.613499 8 H 1.966221 3.219399 4.755094 4.889856 3.512354 9 H 1.095111 2.151005 2.971366 3.397660 3.061793 10 H 1.096892 2.155526 3.010926 2.724209 2.515943 6 7 8 9 10 6 H 0.000000 7 O 2.627478 0.000000 8 H 3.503831 0.962771 0.000000 9 H 2.481092 2.091040 2.337758 0.000000 10 H 3.059171 2.085769 2.353869 1.774676 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 1.036913 -0.479709 -0.057472 2 6 0 -0.028573 0.594355 0.063613 3 16 0 -1.734122 -0.067619 -0.077976 4 1 0 -1.740907 -0.754053 1.077804 5 1 0 0.079574 1.143977 0.997823 6 1 0 0.067716 1.308503 -0.755117 7 8 0 2.304477 0.174214 0.028419 8 1 0 3.003050 -0.480072 -0.075668 9 1 0 0.926306 -1.005083 -1.011944 10 1 0 0.924350 -1.212962 0.750514 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2269973 2.3795784 2.2788228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4986626316 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000012 0.000003 -0.000006 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) = -553.313183094 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 0.000035592 -0.000004593 0.000024611 2 6 -0.000032512 0.000008452 -0.000029643 3 16 -0.000001869 0.000005865 0.000007496 4 1 -0.000002349 -0.000004140 -0.000000285 5 1 0.000004565 -0.000009765 0.000003875 6 1 0.000002768 -0.000000494 0.000007744 7 8 -0.000003052 0.000007899 -0.000007320 8 1 0.000000718 -0.000006057 0.000003564 9 1 -0.000001350 0.000003007 0.000001429 10 1 -0.000002511 -0.000000174 -0.000011474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035592 RMS 0.000012305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030068 RMS 0.000006861 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.16D-08 DEPred=-2.51D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.90D-03 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00302 0.00474 0.04688 0.04941 Eigenvalues --- 0.05673 0.05863 0.09807 0.11611 0.13588 Eigenvalues --- 0.14168 0.15603 0.19029 0.20571 0.22551 Eigenvalues --- 0.24039 0.26042 0.28159 0.33405 0.33888 Eigenvalues --- 0.34920 0.35049 0.35340 0.54313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.55240860D-09. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 0.87215 0.12785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006494 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 2.86811 0.00003 -0.00003 0.00014 0.00011 2.86823 R2 2.70020 -0.00000 0.00002 -0.00005 -0.00002 2.70018 R3 2.06946 -0.00000 0.00000 -0.00001 -0.00001 2.06945 R4 2.07283 -0.00001 0.00000 -0.00003 -0.00003 2.07280 R5 3.46761 0.00000 0.00001 -0.00002 -0.00001 3.46760 R6 2.05844 -0.00001 0.00000 -0.00003 -0.00002 2.05842 R7 2.06110 -0.00001 0.00000 -0.00002 -0.00002 2.06108 R8 2.54030 -0.00000 0.00000 -0.00000 -0.00000 2.54030 R9 1.81937 0.00000 0.00000 0.00000 0.00001 1.81938 A1 1.86931 0.00000 -0.00000 0.00001 0.00001 1.86932 A2 1.91573 -0.00000 0.00001 -0.00003 -0.00001 1.91571 A3 1.92012 -0.00000 0.00001 -0.00006 -0.00005 1.92007 A4 1.94072 -0.00000 -0.00001 0.00002 0.00001 1.94073 A5 1.93123 0.00000 -0.00001 0.00005 0.00004 1.93127 A6 1.88699 0.00000 0.00000 0.00000 0.00000 1.88699 A7 1.97257 0.00001 -0.00002 0.00006 0.00005 1.97262 A8 1.93456 -0.00001 0.00002 -0.00012 -0.00010 1.93447 A9 1.91931 -0.00000 0.00000 -0.00001 -0.00001 1.91930 A10 1.91823 -0.00000 0.00000 -0.00003 -0.00002 1.91821 A11 1.83418 0.00000 0.00001 0.00002 0.00003 1.83420 A12 1.88037 0.00000 -0.00002 0.00008 0.00006 1.88042 A13 1.69367 0.00001 -0.00001 0.00005 0.00004 1.69371 A14 1.90303 -0.00001 -0.00000 -0.00005 -0.00005 1.90298 D1 3.11104 0.00000 -0.00002 0.00006 0.00004 3.11108 D2 -1.00985 -0.00000 -0.00001 -0.00001 -0.00002 -1.00988 D3 1.06749 -0.00000 -0.00001 -0.00000 -0.00002 1.06747 D4 1.00214 0.00000 -0.00001 0.00004 0.00003 1.00218 D5 -3.11875 -0.00000 0.00000 -0.00003 -0.00003 -3.11878 D6 -1.04141 -0.00000 -0.00001 -0.00002 -0.00003 -1.04144 D7 -1.07219 0.00000 -0.00003 0.00009 0.00007 -1.07212 D8 1.09010 0.00000 -0.00002 0.00002 0.00000 1.09011 D9 -3.11574 -0.00000 -0.00002 0.00003 0.00001 -3.11573 D10 -3.10816 -0.00000 -0.00013 -0.00005 -0.00018 -3.10833 D11 -1.01518 -0.00000 -0.00012 -0.00006 -0.00018 -1.01537 D12 1.08217 0.00000 -0.00014 -0.00001 -0.00015 1.08203 D13 1.19274 -0.00000 -0.00001 -0.00014 -0.00015 1.19259 D14 -0.97849 0.00000 -0.00003 -0.00002 -0.00005 -0.97854 D15 -2.99735 -0.00000 -0.00001 -0.00011 -0.00012 -2.99747 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.392190D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009884 -0.053309 0.030351 2 6 0 -1.291156 0.446169 -0.570926 3 16 0 -2.674971 -0.743041 -0.376074 4 1 0 -2.797100 -0.636592 0.958397 5 1 0 -1.568605 1.410640 -0.147465 6 1 0 -1.178009 0.576236 -1.647891 7 8 0 1.001440 0.942857 -0.226835 8 1 0 1.847756 0.639813 0.117910 9 1 0 0.283982 -1.011331 -0.423877 10 1 0 -0.110832 -0.209535 1.109313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517799 0.000000 3 S 2.801671 1.834975 0.000000 4 H 3.013412 2.403969 1.344270 0.000000 5 H 2.160183 1.089267 2.432006 2.631215 0.000000 6 H 2.150328 1.090675 2.366200 3.299264 1.760702 7 O 1.428872 2.370885 4.047286 4.281162 2.613475 8 H 1.966178 3.219434 4.755141 4.889818 3.512280 9 H 1.095108 2.151043 2.971476 3.397673 3.061768 10 H 1.096877 2.155531 3.010949 2.724186 2.515861 6 7 8 9 10 6 H 0.000000 7 O 2.627511 0.000000 8 H 3.503905 0.962774 0.000000 9 H 2.481128 2.091035 2.337777 0.000000 10 H 3.059163 2.085773 2.353792 1.774663 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036969 -0.479714 -0.057517 2 6 0 -0.028599 0.594347 0.063610 3 16 0 -1.734151 -0.067606 -0.077962 4 1 0 -1.740904 -0.754252 1.077691 5 1 0 0.079578 1.143843 0.997877 6 1 0 0.067697 1.308540 -0.755065 7 8 0 2.304502 0.174235 0.028431 8 1 0 3.003065 -0.480088 -0.075525 9 1 0 0.926381 -1.005036 -1.012016 10 1 0 0.924362 -1.212991 0.750420 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2272004 2.3795055 2.2787525 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4973484697 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000031 0.000000 -0.000003 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) = -553.313183099 A.U. after 6 cycles NFock= 6 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 0.000001418 -0.000004035 0.000003930 2 6 -0.000005307 -0.000000141 -0.000004968 3 16 0.000000139 0.000000596 0.000002472 4 1 0.000000054 -0.000001125 0.000000356 5 1 0.000000607 -0.000000615 0.000000157 6 1 0.000000790 0.000001078 0.000001971 7 8 0.000000751 0.000004684 -0.000002864 8 1 0.000000856 -0.000001337 0.000000722 9 1 0.000000593 0.000000720 0.000000189 10 1 0.000000099 0.000000174 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005307 RMS 0.000002156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003737 RMS 0.000001219 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.31D-09 DEPred=-4.39D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.20D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00140 0.00297 0.00472 0.04683 0.04738 Eigenvalues --- 0.05678 0.05920 0.09677 0.11511 0.13490 Eigenvalues --- 0.14127 0.15174 0.18655 0.20684 0.22388 Eigenvalues --- 0.24103 0.26028 0.28242 0.31540 0.33863 Eigenvalues --- 0.34586 0.35004 0.35512 0.54179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.37807279D-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. 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= 1.39629365D-03 Quartic linear search produced a step of 0.11855. Iteration 1 RMS(Cart)= 0.00002172 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 2.86823 0.00000 0.00001 -0.00000 0.00001 2.86824 R2 2.70018 0.00000 -0.00000 0.00001 0.00001 2.70019 R3 2.06945 -0.00000 -0.00000 -0.00000 -0.00000 2.06945 R4 2.07280 -0.00000 -0.00000 -0.00000 -0.00001 2.07279 R5 3.46760 0.00000 -0.00000 0.00000 0.00000 3.46760 R6 2.05842 -0.00000 -0.00000 0.00000 -0.00000 2.05841 R7 2.06108 -0.00000 -0.00000 -0.00000 -0.00001 2.06107 R8 2.54030 -0.00000 -0.00000 -0.00000 -0.00000 2.54030 R9 1.81938 0.00000 0.00000 0.00000 0.00000 1.81938 A1 1.86932 0.00000 0.00000 -0.00000 0.00000 1.86932 A2 1.91571 0.00000 -0.00000 0.00001 0.00001 1.91572 A3 1.92007 -0.00000 -0.00001 0.00000 -0.00000 1.92006 A4 1.94073 -0.00000 0.00000 -0.00001 -0.00000 1.94072 A5 1.93127 0.00000 0.00000 -0.00001 -0.00000 1.93127 A6 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88699 A7 1.97262 -0.00000 0.00001 -0.00001 -0.00000 1.97262 A8 1.93447 -0.00000 -0.00001 -0.00000 -0.00001 1.93445 A9 1.91930 -0.00000 -0.00000 0.00000 0.00000 1.91930 A10 1.91821 0.00000 -0.00000 0.00000 -0.00000 1.91820 A11 1.83420 0.00000 0.00000 0.00002 0.00002 1.83422 A12 1.88042 -0.00000 0.00001 -0.00001 -0.00000 1.88042 A13 1.69371 0.00000 0.00001 0.00000 0.00001 1.69372 A14 1.90298 -0.00000 -0.00001 -0.00001 -0.00002 1.90296 D1 3.11108 0.00000 0.00001 0.00003 0.00003 3.11112 D2 -1.00988 0.00000 -0.00000 0.00002 0.00002 -1.00986 D3 1.06747 -0.00000 -0.00000 0.00001 0.00001 1.06748 D4 1.00218 0.00000 0.00000 0.00003 0.00003 1.00221 D5 -3.11878 0.00000 -0.00000 0.00002 0.00002 -3.11876 D6 -1.04144 -0.00000 -0.00000 0.00001 0.00001 -1.04143 D7 -1.07212 0.00000 0.00001 0.00002 0.00003 -1.07209 D8 1.09011 0.00000 0.00000 0.00002 0.00002 1.09012 D9 -3.11573 -0.00000 0.00000 0.00000 0.00001 -3.11573 D10 -3.10833 -0.00000 -0.00002 0.00012 0.00010 -3.10824 D11 -1.01537 0.00000 -0.00002 0.00013 0.00010 -1.01526 D12 1.08203 -0.00000 -0.00002 0.00012 0.00010 1.08213 D13 1.19259 -0.00000 -0.00002 -0.00001 -0.00003 1.19256 D14 -0.97854 0.00000 -0.00001 -0.00000 -0.00001 -0.97855 D15 -2.99747 -0.00000 -0.00001 -0.00000 -0.00002 -2.99749 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.186136D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009881 -0.053305 0.030357 2 6 0 -1.291160 0.446167 -0.570936 3 16 0 -2.674979 -0.743037 -0.376068 4 1 0 -2.797093 -0.636599 0.958406 5 1 0 -1.568603 1.410639 -0.147475 6 1 0 -1.178003 0.576238 -1.647897 7 8 0 1.001435 0.942879 -0.226804 8 1 0 1.847760 0.639785 0.117879 9 1 0 0.284003 -1.011319 -0.423873 10 1 0 -0.110853 -0.209539 1.109313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517806 0.000000 3 S 2.801676 1.834975 0.000000 4 H 3.013405 2.403976 1.344270 0.000000 5 H 2.160178 1.089266 2.432004 2.631224 0.000000 6 H 2.150333 1.090673 2.366215 3.299278 1.760698 7 O 1.428878 2.370895 4.047297 4.281155 2.613463 8 H 1.966172 3.219437 4.755139 4.889816 3.512288 9 H 1.095106 2.151054 2.971504 3.397685 3.061768 10 H 1.096874 2.155531 3.010934 2.724158 2.515855 6 7 8 9 10 6 H 0.000000 7 O 2.627524 0.000000 8 H 3.503890 0.962776 0.000000 9 H 2.481136 2.091036 2.337728 0.000000 10 H 3.059160 2.085776 2.353818 1.774661 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 1.036970 -0.479715 -0.057525 2 6 0 -0.028603 0.594352 0.063595 3 16 0 -1.734155 -0.067606 -0.077957 4 1 0 -1.740893 -0.754271 1.077684 5 1 0 0.079583 1.143842 0.997863 6 1 0 0.067702 1.308546 -0.755074 7 8 0 2.304509 0.174233 0.028453 8 1 0 3.003059 -0.480091 -0.075588 9 1 0 0.926406 -1.005031 -1.012028 10 1 0 0.924346 -1.212992 0.750405 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2270902 2.3794959 2.2787422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4970622935 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = -553.313183100 A.U. after 4 cycles NFock= 4 Conv=0.57D-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 -0.000000030 -0.000000328 0.000000409 2 6 -0.000001470 -0.000000825 -0.000000192 3 16 0.000000347 0.000000181 0.000000580 4 1 0.000000568 -0.000000469 0.000000491 5 1 0.000000046 0.000000112 0.000000214 6 1 -0.000000132 0.000000068 0.000000238 7 8 0.000000161 0.000000417 -0.000001059 8 1 0.000000068 0.000000565 -0.000000133 9 1 0.000000095 0.000000261 -0.000000362 10 1 0.000000346 0.000000019 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001470 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000206 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.67D-10 DEPred=-1.19D-10 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.97D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00140 0.00291 0.00471 0.04686 0.04725 Eigenvalues --- 0.05640 0.05777 0.09546 0.11270 0.13480 Eigenvalues --- 0.14121 0.15442 0.18873 0.20552 0.22594 Eigenvalues --- 0.23879 0.26015 0.28554 0.30924 0.33891 Eigenvalues --- 0.34576 0.35060 0.35530 0.54082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.26322367D-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= 1.39858640D-03 Quartic linear search produced a step of -0.06356. Iteration 1 RMS(Cart)= 0.00003930 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 2.86824 0.00000 -0.00000 0.00000 0.00000 2.86824 R2 2.70019 0.00000 -0.00000 0.00000 0.00000 2.70019 R3 2.06945 -0.00000 0.00000 -0.00000 0.00000 2.06945 R4 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 R5 3.46760 -0.00000 -0.00000 -0.00000 -0.00000 3.46760 R6 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R7 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R8 2.54030 -0.00000 0.00000 -0.00000 -0.00000 2.54030 R9 1.81938 0.00000 -0.00000 0.00000 0.00000 1.81938 A1 1.86932 -0.00000 -0.00000 -0.00000 -0.00000 1.86932 A2 1.91572 0.00000 -0.00000 0.00000 0.00000 1.91572 A3 1.92006 -0.00000 0.00000 -0.00000 -0.00000 1.92006 A4 1.94072 -0.00000 0.00000 -0.00000 -0.00000 1.94072 A5 1.93127 0.00000 0.00000 0.00000 0.00000 1.93127 A6 1.88699 0.00000 -0.00000 0.00000 0.00000 1.88700 A7 1.97262 -0.00000 0.00000 0.00000 0.00000 1.97262 A8 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A9 1.91930 -0.00000 -0.00000 -0.00000 -0.00000 1.91930 A10 1.91820 0.00000 0.00000 0.00000 0.00000 1.91821 A11 1.83422 0.00000 -0.00000 0.00000 0.00000 1.83423 A12 1.88042 0.00000 0.00000 0.00000 0.00000 1.88042 A13 1.69372 -0.00000 -0.00000 -0.00000 -0.00000 1.69372 A14 1.90296 0.00000 0.00000 -0.00000 0.00000 1.90296 D1 3.11112 0.00000 -0.00000 -0.00001 -0.00001 3.11111 D2 -1.00986 0.00000 -0.00000 -0.00001 -0.00001 -1.00986 D3 1.06748 -0.00000 -0.00000 -0.00001 -0.00001 1.06747 D4 1.00221 0.00000 -0.00000 -0.00000 -0.00001 1.00220 D5 -3.11876 0.00000 -0.00000 -0.00000 -0.00000 -3.11877 D6 -1.04143 -0.00000 -0.00000 -0.00001 -0.00001 -1.04144 D7 -1.07209 0.00000 -0.00000 -0.00001 -0.00001 -1.07210 D8 1.09012 0.00000 -0.00000 -0.00001 -0.00001 1.09012 D9 -3.11573 -0.00000 -0.00000 -0.00001 -0.00001 -3.11574 D10 -3.10824 -0.00000 -0.00001 -0.00014 -0.00015 -3.10838 D11 -1.01526 -0.00000 -0.00001 -0.00014 -0.00015 -1.01541 D12 1.08213 -0.00000 -0.00001 -0.00014 -0.00015 1.08199 D13 1.19256 -0.00000 0.00000 -0.00007 -0.00007 1.19249 D14 -0.97855 -0.00000 0.00000 -0.00007 -0.00007 -0.97862 D15 -2.99749 -0.00000 0.00000 -0.00007 -0.00007 -2.99756 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.084110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009876 -0.053312 0.030343 2 6 0 -1.291165 0.446173 -0.570945 3 16 0 -2.674996 -0.743011 -0.376062 4 1 0 -2.797038 -0.636630 0.958423 5 1 0 -1.568589 1.410651 -0.147487 6 1 0 -1.178011 0.576237 -1.647907 7 8 0 1.001442 0.942854 -0.226842 8 1 0 1.847739 0.639811 0.117955 9 1 0 0.283981 -1.011335 -0.423879 10 1 0 -0.110852 -0.209530 1.109301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801676 1.834973 0.000000 4 H 3.013363 2.403972 1.344270 0.000000 5 H 2.160177 1.089266 2.432004 2.631251 0.000000 6 H 2.150332 1.090673 2.366214 3.299280 1.760698 7 O 1.428879 2.370896 4.047297 4.281130 2.613464 8 H 1.966173 3.219440 4.755143 4.889748 3.512257 9 H 1.095106 2.151055 2.971503 3.397622 3.061768 10 H 1.096873 2.155531 3.010937 2.724110 2.515850 6 7 8 9 10 6 H 0.000000 7 O 2.627518 0.000000 8 H 3.503922 0.962776 0.000000 9 H 2.481138 2.091036 2.337778 0.000000 10 H 3.059159 2.085777 2.353768 1.774662 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 1.036969 -0.479713 -0.057538 2 6 0 -0.028604 0.594352 0.063608 3 16 0 -1.734156 -0.067601 -0.077953 4 1 0 -1.740857 -0.754363 1.077631 5 1 0 0.079589 1.143821 0.997887 6 1 0 0.067702 1.308562 -0.755047 7 8 0 2.304508 0.174236 0.028439 8 1 0 3.003060 -0.480106 -0.075484 9 1 0 0.926399 -1.005014 -1.012049 10 1 0 0.924351 -1.213003 0.750382 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2270757 2.3794985 2.2787422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4970896384 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000011 -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) = -553.313183100 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 -0.000000007 0.000000189 -0.000000392 2 6 -0.000000400 -0.000000431 0.000000381 3 16 0.000000373 -0.000000199 0.000000438 4 1 0.000000305 -0.000000336 0.000000562 5 1 -0.000000102 0.000000035 0.000000207 6 1 -0.000000360 -0.000000046 0.000000046 7 8 -0.000000166 0.000000231 -0.000000443 8 1 -0.000000120 0.000000392 -0.000000532 9 1 0.000000115 0.000000099 -0.000000243 10 1 0.000000361 0.000000067 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000562 RMS 0.000000300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000081 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.82D-10 DEPred=-9.08D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 2.84D-04 DXMaxT set to 2.83D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00139 0.00308 0.00458 0.04657 0.04785 Eigenvalues --- 0.05548 0.05740 0.09518 0.11121 0.13467 Eigenvalues --- 0.14166 0.15225 0.18608 0.20564 0.22651 Eigenvalues --- 0.23567 0.26038 0.28405 0.31747 0.33891 Eigenvalues --- 0.34639 0.35097 0.35292 0.54145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.16626587D-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= 1.39326653D-03 Quartic linear search produced a step of 0.01977. Iteration 1 RMS(Cart)= 0.00000537 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 2.86824 -0.00000 0.00000 -0.00000 -0.00000 2.86824 R2 2.70019 -0.00000 0.00000 -0.00000 -0.00000 2.70019 R3 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R4 2.07279 0.00000 -0.00000 0.00000 0.00000 2.07279 R5 3.46760 -0.00000 -0.00000 -0.00000 -0.00000 3.46760 R6 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R7 2.06107 0.00000 -0.00000 0.00000 0.00000 2.06107 R8 2.54030 0.00000 -0.00000 0.00000 0.00000 2.54030 R9 1.81938 -0.00000 0.00000 -0.00000 -0.00000 1.81938 A1 1.86932 -0.00000 -0.00000 -0.00000 -0.00000 1.86932 A2 1.91572 0.00000 0.00000 0.00000 0.00000 1.91572 A3 1.92006 0.00000 -0.00000 -0.00000 -0.00000 1.92006 A4 1.94072 0.00000 -0.00000 0.00000 0.00000 1.94072 A5 1.93127 -0.00000 0.00000 -0.00000 -0.00000 1.93127 A6 1.88700 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A7 1.97262 -0.00000 0.00000 -0.00000 -0.00000 1.97262 A8 1.93445 -0.00000 -0.00000 -0.00000 -0.00000 1.93445 A9 1.91930 -0.00000 -0.00000 -0.00000 -0.00000 1.91930 A10 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A11 1.83423 0.00000 0.00000 0.00000 0.00000 1.83423 A12 1.88042 -0.00000 0.00000 -0.00000 -0.00000 1.88042 A13 1.69372 0.00000 -0.00000 0.00000 0.00000 1.69372 A14 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 D1 3.11111 -0.00000 -0.00000 0.00000 0.00000 3.11111 D2 -1.00986 0.00000 -0.00000 0.00000 0.00000 -1.00986 D3 1.06747 0.00000 -0.00000 0.00000 0.00000 1.06747 D4 1.00220 -0.00000 -0.00000 0.00000 -0.00000 1.00220 D5 -3.11877 0.00000 -0.00000 0.00000 0.00000 -3.11876 D6 -1.04144 -0.00000 -0.00000 -0.00000 -0.00000 -1.04144 D7 -1.07210 -0.00000 -0.00000 0.00000 0.00000 -1.07210 D8 1.09012 0.00000 -0.00000 0.00000 0.00000 1.09012 D9 -3.11574 -0.00000 -0.00000 0.00000 -0.00000 -3.11574 D10 -3.10838 -0.00000 -0.00000 -0.00001 -0.00002 -3.10840 D11 -1.01541 -0.00000 -0.00000 -0.00001 -0.00002 -1.01543 D12 1.08199 -0.00000 -0.00000 -0.00001 -0.00002 1.08197 D13 1.19249 0.00000 -0.00000 0.00001 0.00001 1.19250 D14 -0.97862 0.00000 -0.00000 0.00001 0.00001 -0.97861 D15 -2.99756 -0.00000 -0.00000 0.00001 0.00001 -2.99755 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.672124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009877 -0.053314 0.030340 2 6 0 -1.291164 0.446171 -0.570944 3 16 0 -2.674994 -0.743013 -0.376059 4 1 0 -2.797045 -0.636623 0.958424 5 1 0 -1.568587 1.410650 -0.147485 6 1 0 -1.178012 0.576237 -1.647906 7 8 0 1.001443 0.942854 -0.226845 8 1 0 1.847737 0.639816 0.117963 9 1 0 0.283982 -1.011336 -0.423883 10 1 0 -0.110848 -0.209533 1.109299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834973 0.000000 4 H 3.013370 2.403973 1.344270 0.000000 5 H 2.160177 1.089266 2.432005 2.631249 0.000000 6 H 2.150331 1.090673 2.366215 3.299281 1.760698 7 O 1.428879 2.370895 4.047296 4.281135 2.613462 8 H 1.966173 3.219440 4.755142 4.889751 3.512252 9 H 1.095106 2.151055 2.971502 3.397633 3.061768 10 H 1.096873 2.155531 3.010936 2.724119 2.515850 6 7 8 9 10 6 H 0.000000 7 O 2.627516 0.000000 8 H 3.503925 0.962776 0.000000 9 H 2.481138 2.091036 2.337783 0.000000 10 H 3.059159 2.085777 2.353762 1.774662 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 1.036969 -0.479713 -0.057539 2 6 0 -0.028604 0.594351 0.063607 3 16 0 -1.734155 -0.067601 -0.077953 4 1 0 -1.740863 -0.754351 1.077638 5 1 0 0.079590 1.143822 0.997886 6 1 0 0.067702 1.308561 -0.755048 7 8 0 2.304508 0.174236 0.028438 8 1 0 3.003060 -0.480108 -0.075470 9 1 0 0.926398 -1.005015 -1.012049 10 1 0 0.924351 -1.213003 0.750381 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2270791 2.3794993 2.2787433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4971119523 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313183100 A.U. after 3 cycles NFock= 3 Conv=0.57D-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 -0.000000045 0.000000101 -0.000000117 2 6 -0.000000258 -0.000000233 0.000000252 3 16 0.000000128 -0.000000248 0.000000423 4 1 0.000000412 -0.000000326 0.000000505 5 1 -0.000000171 -0.000000091 0.000000201 6 1 -0.000000456 -0.000000084 0.000000086 7 8 -0.000000104 0.000000213 -0.000000418 8 1 0.000000007 0.000000433 -0.000000581 9 1 0.000000119 0.000000161 -0.000000238 10 1 0.000000366 0.000000074 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000581 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000035 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 DE= 2.59D-11 DEPred=-2.67D-12 R=-9.70D+00 Trust test=-9.70D+00 RLast= 3.55D-05 DXMaxT set to 1.41D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00143 0.00304 0.00452 0.04668 0.04805 Eigenvalues --- 0.05426 0.05723 0.09444 0.11022 0.13463 Eigenvalues --- 0.14244 0.15309 0.18948 0.20490 0.22536 Eigenvalues --- 0.23388 0.26028 0.28220 0.31570 0.33900 Eigenvalues --- 0.34651 0.35081 0.35182 0.54168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.15220920D-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= 1.43194363D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86824 0.00000 0.00000 0.00000 0.00000 2.86824 R2 2.70019 0.00000 0.00000 0.00000 0.00000 2.70019 R3 2.06945 -0.00000 0.00000 0.00000 0.00000 2.06945 R4 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R5 3.46760 -0.00000 0.00000 -0.00000 -0.00000 3.46760 R6 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R7 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R8 2.54030 -0.00000 0.00000 -0.00000 -0.00000 2.54030 R9 1.81938 0.00000 0.00000 0.00000 0.00000 1.81938 A1 1.86932 0.00000 0.00000 -0.00000 -0.00000 1.86932 A2 1.91572 0.00000 0.00000 0.00000 0.00000 1.91572 A3 1.92006 0.00000 0.00000 0.00000 0.00000 1.92006 A4 1.94072 -0.00000 0.00000 -0.00000 -0.00000 1.94072 A5 1.93127 -0.00000 0.00000 0.00000 0.00000 1.93127 A6 1.88699 -0.00000 0.00000 0.00000 0.00000 1.88700 A7 1.97262 0.00000 0.00000 0.00000 0.00000 1.97262 A8 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A9 1.91930 0.00000 0.00000 -0.00000 -0.00000 1.91930 A10 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A11 1.83423 -0.00000 0.00000 -0.00000 -0.00000 1.83423 A12 1.88042 -0.00000 0.00000 -0.00000 -0.00000 1.88042 A13 1.69372 -0.00000 0.00000 -0.00000 -0.00000 1.69372 A14 1.90296 0.00000 0.00000 0.00000 0.00000 1.90296 D1 3.11111 -0.00000 0.00000 -0.00000 -0.00000 3.11111 D2 -1.00986 0.00000 0.00000 -0.00000 -0.00000 -1.00986 D3 1.06747 -0.00000 0.00000 -0.00000 -0.00000 1.06747 D4 1.00220 -0.00000 0.00000 -0.00000 -0.00000 1.00220 D5 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D6 -1.04144 0.00000 0.00000 -0.00000 -0.00000 -1.04144 D7 -1.07210 -0.00000 0.00000 -0.00000 -0.00000 -1.07210 D8 1.09012 0.00000 0.00000 -0.00000 -0.00000 1.09012 D9 -3.11574 -0.00000 0.00000 -0.00000 -0.00000 -3.11574 D10 -3.10840 -0.00000 0.00000 -0.00001 -0.00001 -3.10841 D11 -1.01543 -0.00000 0.00000 -0.00001 -0.00001 -1.01544 D12 1.08197 -0.00000 0.00000 -0.00001 -0.00001 1.08196 D13 1.19250 -0.00000 0.00000 -0.00001 -0.00001 1.19250 D14 -0.97861 -0.00000 0.00000 -0.00001 -0.00001 -0.97861 D15 -2.99755 -0.00000 0.00000 -0.00001 -0.00001 -2.99756 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.742522D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009877 -0.053314 0.030339 2 6 0 -1.291165 0.446171 -0.570945 3 16 0 -2.674996 -0.743011 -0.376059 4 1 0 -2.797040 -0.636626 0.958425 5 1 0 -1.568586 1.410651 -0.147487 6 1 0 -1.178012 0.576236 -1.647907 7 8 0 1.001443 0.942852 -0.226848 8 1 0 1.847735 0.639818 0.117968 9 1 0 0.283980 -1.011337 -0.423883 10 1 0 -0.110848 -0.209532 1.109298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834972 0.000000 4 H 3.013366 2.403972 1.344270 0.000000 5 H 2.160176 1.089266 2.432005 2.631251 0.000000 6 H 2.150331 1.090673 2.366214 3.299280 1.760698 7 O 1.428879 2.370895 4.047295 4.281132 2.613462 8 H 1.966173 3.219440 4.755142 4.889746 3.512250 9 H 1.095106 2.151056 2.971502 3.397627 3.061768 10 H 1.096873 2.155531 3.010937 2.724115 2.515850 6 7 8 9 10 6 H 0.000000 7 O 2.627516 0.000000 8 H 3.503927 0.962776 0.000000 9 H 2.481138 2.091036 2.337787 0.000000 10 H 3.059159 2.085777 2.353759 1.774662 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 1.036969 -0.479713 -0.057539 2 6 0 -0.028605 0.594351 0.063608 3 16 0 -1.734155 -0.067601 -0.077953 4 1 0 -1.740859 -0.754359 1.077633 5 1 0 0.079591 1.143821 0.997888 6 1 0 0.067702 1.308562 -0.755046 7 8 0 2.304507 0.174236 0.028437 8 1 0 3.003060 -0.480109 -0.075463 9 1 0 0.926398 -1.005014 -1.012051 10 1 0 0.924352 -1.213004 0.750380 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2270805 2.3794997 2.2787435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4971194285 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313183100 A.U. after 3 cycles NFock= 3 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 0.000000076 0.000000117 -0.000000193 2 6 -0.000000173 -0.000000145 0.000000183 3 16 0.000000108 -0.000000296 0.000000474 4 1 0.000000357 -0.000000324 0.000000520 5 1 -0.000000193 -0.000000139 0.000000212 6 1 -0.000000428 -0.000000082 0.000000127 7 8 -0.000000130 0.000000278 -0.000000387 8 1 -0.000000054 0.000000374 -0.000000598 9 1 0.000000095 0.000000136 -0.000000214 10 1 0.000000341 0.000000081 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000598 RMS 0.000000273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000013 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 16 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 1.41D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00142 0.00312 0.00445 0.04654 0.04787 Eigenvalues --- 0.05339 0.05733 0.09347 0.10974 0.13465 Eigenvalues --- 0.14290 0.15297 0.18935 0.20560 0.22384 Eigenvalues --- 0.23432 0.26026 0.28063 0.31591 0.33896 Eigenvalues --- 0.34623 0.34944 0.35209 0.54214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.15536014D-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= 1.42426881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000119 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 2.86824 -0.00000 0.00000 -0.00000 -0.00000 2.86824 R2 2.70019 0.00000 0.00000 0.00000 0.00000 2.70019 R3 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 R4 2.07279 0.00000 0.00000 0.00000 0.00000 2.07279 R5 3.46760 -0.00000 0.00000 -0.00000 -0.00000 3.46760 R6 2.05841 -0.00000 0.00000 -0.00000 -0.00000 2.05841 R7 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06107 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 1.81938 -0.00000 0.00000 -0.00000 -0.00000 1.81938 A1 1.86932 0.00000 0.00000 0.00000 0.00000 1.86932 A2 1.91572 -0.00000 0.00000 -0.00000 -0.00000 1.91572 A3 1.92006 -0.00000 0.00000 -0.00000 -0.00000 1.92006 A4 1.94072 0.00000 0.00000 0.00000 0.00000 1.94072 A5 1.93127 -0.00000 0.00000 0.00000 0.00000 1.93127 A6 1.88700 -0.00000 0.00000 -0.00000 -0.00000 1.88699 A7 1.97262 0.00000 0.00000 0.00000 0.00000 1.97262 A8 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A9 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A10 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91821 A11 1.83423 -0.00000 0.00000 0.00000 0.00000 1.83423 A12 1.88042 0.00000 0.00000 -0.00000 -0.00000 1.88042 A13 1.69372 0.00000 0.00000 0.00000 0.00000 1.69372 A14 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 D1 3.11111 0.00000 0.00000 0.00000 0.00000 3.11111 D2 -1.00986 0.00000 0.00000 0.00000 0.00000 -1.00986 D3 1.06747 0.00000 0.00000 0.00000 0.00000 1.06747 D4 1.00220 -0.00000 0.00000 0.00000 0.00000 1.00220 D5 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D6 -1.04144 -0.00000 0.00000 0.00000 0.00000 -1.04144 D7 -1.07210 0.00000 0.00000 0.00000 0.00000 -1.07210 D8 1.09012 0.00000 0.00000 0.00000 0.00000 1.09012 D9 -3.11574 -0.00000 0.00000 0.00000 0.00000 -3.11574 D10 -3.10841 -0.00000 0.00000 0.00000 0.00000 -3.10841 D11 -1.01544 -0.00000 0.00000 0.00000 0.00000 -1.01544 D12 1.08196 0.00000 0.00000 0.00000 0.00000 1.08196 D13 1.19250 0.00000 0.00000 0.00000 0.00000 1.19250 D14 -0.97861 0.00000 0.00000 0.00000 0.00000 -0.97861 D15 -2.99756 0.00000 0.00000 0.00000 0.00000 -2.99755 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.616935D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4289 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.835 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0893 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3443 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.1042 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7628 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0115 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.1952 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.6539 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1169 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0228 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.8358 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9676 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.9052 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.0934 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7402 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0429 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.0317 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.2533 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -57.8608 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 61.1614 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 57.4221 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -178.6921 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -59.6699 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -61.4268 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 62.4591 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -178.5187 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -178.0989 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -58.1803 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 61.9917 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 68.325 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -56.0704 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -171.7473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009877 -0.053314 0.030339 2 6 0 -1.291165 0.446171 -0.570945 3 16 0 -2.674996 -0.743011 -0.376059 4 1 0 -2.797040 -0.636626 0.958425 5 1 0 -1.568586 1.410651 -0.147487 6 1 0 -1.178012 0.576236 -1.647907 7 8 0 1.001443 0.942852 -0.226848 8 1 0 1.847735 0.639818 0.117968 9 1 0 0.283980 -1.011337 -0.423883 10 1 0 -0.110848 -0.209532 1.109298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834972 0.000000 4 H 3.013366 2.403972 1.344270 0.000000 5 H 2.160176 1.089266 2.432005 2.631251 0.000000 6 H 2.150331 1.090673 2.366214 3.299280 1.760698 7 O 1.428879 2.370895 4.047295 4.281132 2.613462 8 H 1.966173 3.219440 4.755142 4.889746 3.512250 9 H 1.095106 2.151056 2.971502 3.397627 3.061768 10 H 1.096873 2.155531 3.010937 2.724115 2.515850 6 7 8 9 10 6 H 0.000000 7 O 2.627516 0.000000 8 H 3.503927 0.962776 0.000000 9 H 2.481138 2.091036 2.337787 0.000000 10 H 3.059159 2.085777 2.353759 1.774662 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 1.036969 -0.479713 -0.057539 2 6 0 -0.028605 0.594351 0.063608 3 16 0 -1.734155 -0.067601 -0.077953 4 1 0 -1.740859 -0.754359 1.077633 5 1 0 0.079591 1.143821 0.997888 6 1 0 0.067702 1.308562 -0.755046 7 8 0 2.304507 0.174236 0.028437 8 1 0 3.003060 -0.480109 -0.075463 9 1 0 0.926398 -1.005014 -1.012051 10 1 0 0.924352 -1.213004 0.750380 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2270805 2.3794997 2.2787435 ********************************************************************** 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 -- -88.84952 -19.13536 -10.22993 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03474 -0.80537 Alpha occ. eigenvalues -- -0.70361 -0.61382 -0.52942 -0.49383 -0.43570 Alpha occ. eigenvalues -- -0.42152 -0.38486 -0.35750 -0.33846 -0.29195 Alpha occ. eigenvalues -- -0.24820 Alpha virt. eigenvalues -- -0.01241 0.00041 0.01443 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05361 0.06733 0.06896 0.07585 0.08308 Alpha virt. eigenvalues -- 0.09703 0.10733 0.12930 0.13667 0.16192 Alpha virt. eigenvalues -- 0.16838 0.17495 0.18613 0.20527 0.21899 Alpha virt. eigenvalues -- 0.23736 0.24602 0.26592 0.29211 0.31339 Alpha virt. eigenvalues -- 0.32697 0.34087 0.34263 0.35385 0.38364 Alpha virt. eigenvalues -- 0.39465 0.40084 0.43760 0.45994 0.48226 Alpha virt. eigenvalues -- 0.49723 0.55573 0.56905 0.58152 0.59549 Alpha virt. eigenvalues -- 0.62280 0.64075 0.67315 0.69916 0.72180 Alpha virt. eigenvalues -- 0.77285 0.80464 0.83913 0.85496 0.90746 Alpha virt. eigenvalues -- 0.93624 0.98140 0.98709 1.03601 1.05183 Alpha virt. eigenvalues -- 1.10990 1.19884 1.21813 1.26418 1.27695 Alpha virt. eigenvalues -- 1.33270 1.39533 1.47121 1.48685 1.51397 Alpha virt. eigenvalues -- 1.53329 1.56497 1.60204 1.68857 1.71030 Alpha virt. eigenvalues -- 1.71806 1.74751 1.77776 1.89435 1.96657 Alpha virt. eigenvalues -- 2.03313 2.04481 2.05862 2.07484 2.15736 Alpha virt. eigenvalues -- 2.19852 2.21459 2.22519 2.24415 2.27640 Alpha virt. eigenvalues -- 2.28367 2.31500 2.34543 2.38110 2.39591 Alpha virt. eigenvalues -- 2.48370 2.49225 2.60248 2.67658 2.70856 Alpha virt. eigenvalues -- 2.75574 2.76674 2.80986 2.95639 3.12495 Alpha virt. eigenvalues -- 3.22503 3.24836 3.25339 3.34394 3.42235 Alpha virt. eigenvalues -- 3.43727 3.46991 3.49509 3.54507 3.56969 Alpha virt. eigenvalues -- 3.73327 3.89633 4.18088 4.21096 4.43604 Alpha virt. eigenvalues -- 4.99900 5.36317 5.77802 6.86582 6.97493 Alpha virt. eigenvalues -- 7.00574 7.13511 7.31045 7.91145 17.32877 Alpha virt. eigenvalues -- 17.37621 17.56687 23.86875 23.92373 49.93172 Alpha virt. eigenvalues -- 189.06754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016527 0.032680 0.095137 -0.006384 -0.006374 -0.026089 2 C 0.032680 5.427765 0.031637 -0.009985 0.371193 0.402357 3 S 0.095137 0.031637 15.849588 0.277969 -0.045837 -0.038612 4 H -0.006384 -0.009985 0.277969 0.656519 -0.007215 0.005287 5 H -0.006374 0.371193 -0.045837 -0.007215 0.575710 -0.030268 6 H -0.026089 0.402357 -0.038612 0.005287 -0.030268 0.546877 7 O 0.230930 -0.126738 0.017980 0.000034 0.004071 0.005109 8 H -0.005675 0.012673 -0.002714 -0.000026 -0.000356 -0.000522 9 H 0.411562 -0.026604 -0.002039 -0.001073 0.007118 -0.009518 10 H 0.462538 -0.070392 -0.013521 0.003686 -0.009350 0.007781 7 8 9 10 1 C 0.230930 -0.005675 0.411562 0.462538 2 C -0.126738 0.012673 -0.026604 -0.070392 3 S 0.017980 -0.002714 -0.002039 -0.013521 4 H 0.000034 -0.000026 -0.001073 0.003686 5 H 0.004071 -0.000356 0.007118 -0.009350 6 H 0.005109 -0.000522 -0.009518 0.007781 7 O 8.145775 0.241840 -0.042895 -0.045497 8 H 0.241840 0.503261 -0.007861 -0.005347 9 H -0.042895 -0.007861 0.608807 -0.058422 10 H -0.045497 -0.005347 -0.058422 0.624636 Mulliken charges: 1 1 C -0.204853 2 C -0.044587 3 S -0.169588 4 H 0.081189 5 H 0.141308 6 H 0.137599 7 O -0.430609 8 H 0.264727 9 H 0.120927 10 H 0.103887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019961 2 C 0.234320 3 S -0.088399 7 O -0.165882 Electronic spatial extent (au): = 521.7849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1491 Y= -1.4630 Z= 0.4902 Tot= 1.9238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2430 YY= -32.9277 ZZ= -32.2399 XY= -3.4860 XZ= -2.1045 YZ= -1.5187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1061 YY= 0.2092 ZZ= 0.8970 XY= -3.4860 XZ= -2.1045 YZ= -1.5187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5579 YYY= 0.8659 ZZZ= 1.2054 XYY= 4.9271 XXY= -17.0232 XXZ= 0.2459 XZZ= 1.2011 YZZ= 0.0158 YYZ= 0.7872 XYZ= 3.1700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5307 YYYY= -89.7598 ZZZZ= -56.5267 XXXY= -24.1171 XXXZ= -10.0625 YYYX= -1.6086 YYYZ= -2.8079 ZZZX= -2.9760 ZZZY= -2.2330 XXYY= -105.3850 XXZZ= -102.5256 YYZZ= -22.2514 XXYZ= -4.6572 YYXZ= -1.5589 ZZXY= -0.5325 N-N= 1.624971194285D+02 E-N=-1.634977216653D+03 KE= 5.521064255106D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-Ma r-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTigh t) int=ultrafine FREQ=(anharmonic,vibrot)\\2-mercaptoethanol C1\\0,1\C ,0.0098766982,-0.0533144352,0.0303394051\C,-1.2911649145,0.446171485,- 0.5709449075\S,-2.6749959354,-0.7430109057,-0.3760594471\H,-2.79703990 92,-0.6366260712,0.9584249466\H,-1.5685859435,1.4106513662,-0.14748650 48\H,-1.1780123273,0.5762364232,-1.6479066545\O,1.0014430794,0.9428515 904,-0.2268480235\H,1.8477353716,0.6398182806,0.1179682685\H,0.2839799 527,-1.0113371329,-0.4238830253\H,-0.1108477722,-0.2095322104,1.109298 3725\\Version=ES64L-G16RevC.01\State=1-A\HF=-553.3131831\RMSD=4.494e-0 9\RMSF=2.728e-07\Dipole=0.5209909,-0.1697587,0.5221264\Quadrupole=1.17 54852,-2.7668763,1.5913911,-2.2682506,0.2462462,-0.1497608\PG=C01 [X(C 2H6O1S1)]\\@ The archive entry for this job was punched. HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 12 minutes 40.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 06:36:21 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/44374/Gau-2071039.chk" -------------------- 2-mercaptoethanol C1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0098766982,-0.0533144352,0.0303394051 C,0,-1.2911649145,0.446171485,-0.5709449075 S,0,-2.6749959354,-0.7430109057,-0.3760594471 H,0,-2.7970399092,-0.6366260712,0.9584249466 H,0,-1.5685859435,1.4106513662,-0.1474865048 H,0,-1.1780123273,0.5762364232,-1.6479066545 O,0,1.0014430794,0.9428515904,-0.2268480235 H,0,1.8477353716,0.6398182806,0.1179682685 H,0,0.2839799527,-1.0113371329,-0.4238830253 H,0,-0.1108477722,-0.2095322104,1.1092983725 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) 1.5178 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4289 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.835 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3443 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9628 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.1042 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.7628 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.0115 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.1952 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 110.6539 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.1169 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0228 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.8358 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.9676 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.9052 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 105.0934 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.7402 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 97.0429 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 109.0317 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 178.2533 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -57.8608 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 61.1614 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 57.4221 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -178.6921 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -59.6699 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -61.4268 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 62.4591 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -178.5187 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -178.0989 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) -58.1803 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 61.9917 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 68.325 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -56.0704 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -171.7473 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 0.009877 -0.053314 0.030339 2 6 0 -1.291165 0.446171 -0.570945 3 16 0 -2.674996 -0.743011 -0.376059 4 1 0 -2.797040 -0.636626 0.958425 5 1 0 -1.568586 1.410651 -0.147487 6 1 0 -1.178012 0.576236 -1.647907 7 8 0 1.001443 0.942852 -0.226848 8 1 0 1.847735 0.639818 0.117968 9 1 0 0.283980 -1.011337 -0.423883 10 1 0 -0.110848 -0.209532 1.109298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834972 0.000000 4 H 3.013366 2.403972 1.344270 0.000000 5 H 2.160176 1.089266 2.432005 2.631251 0.000000 6 H 2.150331 1.090673 2.366214 3.299280 1.760698 7 O 1.428879 2.370895 4.047295 4.281132 2.613462 8 H 1.966173 3.219440 4.755142 4.889746 3.512250 9 H 1.095106 2.151056 2.971502 3.397627 3.061768 10 H 1.096873 2.155531 3.010937 2.724115 2.515850 6 7 8 9 10 6 H 0.000000 7 O 2.627516 0.000000 8 H 3.503927 0.962776 0.000000 9 H 2.481138 2.091036 2.337787 0.000000 10 H 3.059159 2.085777 2.353759 1.774662 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 1.036969 -0.479713 -0.057539 2 6 0 -0.028605 0.594351 0.063608 3 16 0 -1.734155 -0.067601 -0.077953 4 1 0 -1.740859 -0.754359 1.077633 5 1 0 0.079591 1.143821 0.997888 6 1 0 0.067702 1.308562 -0.755046 7 8 0 2.304507 0.174236 0.028437 8 1 0 3.003060 -0.480109 -0.075463 9 1 0 0.926398 -1.005014 -1.012051 10 1 0 0.924352 -1.213004 0.750380 --------------------------------------------------------------------- Rotational constants (GHZ): 27.2270805 2.3794997 2.2787435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4971194285 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.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) = -553.313183100 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 0.29871123D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404964. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13536 -10.22993 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03474 -0.80537 Alpha occ. eigenvalues -- -0.70361 -0.61382 -0.52942 -0.49383 -0.43570 Alpha occ. eigenvalues -- -0.42152 -0.38486 -0.35750 -0.33846 -0.29195 Alpha occ. eigenvalues -- -0.24820 Alpha virt. eigenvalues -- -0.01241 0.00041 0.01443 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05361 0.06733 0.06896 0.07585 0.08308 Alpha virt. eigenvalues -- 0.09703 0.10733 0.12930 0.13667 0.16192 Alpha virt. eigenvalues -- 0.16838 0.17495 0.18613 0.20527 0.21899 Alpha virt. eigenvalues -- 0.23736 0.24602 0.26592 0.29211 0.31339 Alpha virt. eigenvalues -- 0.32697 0.34087 0.34263 0.35385 0.38364 Alpha virt. eigenvalues -- 0.39465 0.40084 0.43760 0.45994 0.48226 Alpha virt. eigenvalues -- 0.49723 0.55573 0.56905 0.58152 0.59549 Alpha virt. eigenvalues -- 0.62280 0.64075 0.67315 0.69916 0.72180 Alpha virt. eigenvalues -- 0.77285 0.80464 0.83913 0.85496 0.90746 Alpha virt. eigenvalues -- 0.93624 0.98140 0.98709 1.03601 1.05183 Alpha virt. eigenvalues -- 1.10990 1.19884 1.21813 1.26418 1.27695 Alpha virt. eigenvalues -- 1.33270 1.39533 1.47121 1.48685 1.51397 Alpha virt. eigenvalues -- 1.53329 1.56497 1.60204 1.68857 1.71030 Alpha virt. eigenvalues -- 1.71806 1.74751 1.77776 1.89435 1.96657 Alpha virt. eigenvalues -- 2.03313 2.04481 2.05862 2.07484 2.15736 Alpha virt. eigenvalues -- 2.19852 2.21459 2.22519 2.24415 2.27640 Alpha virt. eigenvalues -- 2.28367 2.31500 2.34543 2.38110 2.39591 Alpha virt. eigenvalues -- 2.48370 2.49225 2.60248 2.67658 2.70856 Alpha virt. eigenvalues -- 2.75574 2.76674 2.80986 2.95639 3.12495 Alpha virt. eigenvalues -- 3.22503 3.24836 3.25339 3.34394 3.42235 Alpha virt. eigenvalues -- 3.43727 3.46991 3.49509 3.54507 3.56969 Alpha virt. eigenvalues -- 3.73327 3.89633 4.18088 4.21096 4.43604 Alpha virt. eigenvalues -- 4.99900 5.36317 5.77802 6.86582 6.97493 Alpha virt. eigenvalues -- 7.00574 7.13511 7.31045 7.91145 17.32877 Alpha virt. eigenvalues -- 17.37621 17.56687 23.86875 23.92373 49.93172 Alpha virt. eigenvalues -- 189.06754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016527 0.032680 0.095137 -0.006384 -0.006374 -0.026089 2 C 0.032680 5.427765 0.031637 -0.009985 0.371193 0.402357 3 S 0.095137 0.031637 15.849588 0.277969 -0.045837 -0.038612 4 H -0.006384 -0.009985 0.277969 0.656519 -0.007215 0.005287 5 H -0.006374 0.371193 -0.045837 -0.007215 0.575710 -0.030268 6 H -0.026089 0.402357 -0.038612 0.005287 -0.030268 0.546877 7 O 0.230930 -0.126738 0.017980 0.000034 0.004071 0.005109 8 H -0.005675 0.012673 -0.002714 -0.000026 -0.000356 -0.000522 9 H 0.411562 -0.026604 -0.002039 -0.001073 0.007118 -0.009518 10 H 0.462538 -0.070391 -0.013521 0.003686 -0.009350 0.007781 7 8 9 10 1 C 0.230930 -0.005675 0.411562 0.462538 2 C -0.126738 0.012673 -0.026604 -0.070391 3 S 0.017980 -0.002714 -0.002039 -0.013521 4 H 0.000034 -0.000026 -0.001073 0.003686 5 H 0.004071 -0.000356 0.007118 -0.009350 6 H 0.005109 -0.000522 -0.009518 0.007781 7 O 8.145775 0.241840 -0.042895 -0.045497 8 H 0.241840 0.503261 -0.007861 -0.005347 9 H -0.042895 -0.007861 0.608807 -0.058422 10 H -0.045497 -0.005347 -0.058422 0.624636 Mulliken charges: 1 1 C -0.204853 2 C -0.044587 3 S -0.169588 4 H 0.081189 5 H 0.141308 6 H 0.137599 7 O -0.430609 8 H 0.264727 9 H 0.120927 10 H 0.103887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019961 2 C 0.234320 3 S -0.088399 7 O -0.165882 APT charges: 1 1 C 0.501063 2 C 0.136223 3 S -0.103157 4 H 0.015577 5 H -0.025544 6 H 0.000970 7 O -0.655736 8 H 0.244970 9 H -0.050180 10 H -0.064187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386696 2 C 0.111650 3 S -0.087580 7 O -0.410766 Electronic spatial extent (au): = 521.7849 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1491 Y= -1.4630 Z= 0.4902 Tot= 1.9238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2430 YY= -32.9277 ZZ= -32.2399 XY= -3.4860 XZ= -2.1045 YZ= -1.5187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1061 YY= 0.2092 ZZ= 0.8970 XY= -3.4860 XZ= -2.1045 YZ= -1.5187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5580 YYY= 0.8658 ZZZ= 1.2054 XYY= 4.9271 XXY= -17.0232 XXZ= 0.2459 XZZ= 1.2011 YZZ= 0.0158 YYZ= 0.7872 XYZ= 3.1700 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5307 YYYY= -89.7598 ZZZZ= -56.5267 XXXY= -24.1171 XXXZ= -10.0624 YYYX= -1.6086 YYYZ= -2.8079 ZZZX= -2.9760 ZZZY= -2.2330 XXYY= -105.3850 XXZZ= -102.5256 YYZZ= -22.2514 XXYZ= -4.6572 YYXZ= -1.5589 ZZXY= -0.5325 N-N= 1.624971194285D+02 E-N=-1.634977221026D+03 KE= 5.521064275785D+02 Exact polarizability: 62.722 1.594 47.059 -0.609 0.292 43.386 Approx polarizability: 79.811 4.753 68.625 -0.713 -1.715 65.738 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 --- -11.3565 -3.6116 -0.0019 -0.0012 0.0026 1.9894 Low frequencies --- 120.9215 204.4459 211.9559 Diagonal vibrational polarizability: 10.4743294 9.2235625 94.6129217 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 -- 120.9207 204.4404 211.9533 Red. masses -- 3.3826 1.0601 1.1210 Frc consts -- 0.0291 0.0261 0.0297 IR Inten -- 12.3267 41.7305 87.4383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.23 -0.02 0.01 -0.01 0.03 -0.02 -0.05 2 6 0.00 0.04 -0.24 -0.00 0.03 -0.03 0.01 -0.04 0.03 3 16 -0.00 -0.02 0.09 0.00 0.01 0.02 -0.01 -0.00 -0.00 4 1 0.18 0.17 0.21 0.31 -0.56 -0.32 -0.28 0.49 0.29 5 1 0.12 0.12 -0.30 0.03 0.05 -0.04 0.01 -0.11 0.07 6 1 -0.12 -0.04 -0.32 -0.03 -0.00 -0.06 0.01 0.03 0.10 7 8 -0.00 -0.03 0.24 -0.01 -0.01 -0.03 0.00 0.03 -0.04 8 1 0.00 0.00 0.02 -0.01 -0.13 0.68 0.04 -0.05 0.72 9 1 0.21 0.24 -0.37 -0.02 -0.02 0.01 0.03 0.04 -0.09 10 1 -0.22 -0.14 -0.42 -0.03 0.05 0.02 0.05 -0.07 -0.10 4 5 6 A A A Frequencies -- 245.8205 382.8545 718.2633 Red. masses -- 3.5890 8.3005 1.8546 Frc consts -- 0.1278 0.7168 0.5637 IR Inten -- 11.1788 7.5147 15.0885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.18 0.00 0.23 0.19 0.03 0.01 -0.05 -0.01 2 6 -0.05 0.26 0.07 -0.06 0.06 -0.00 0.18 0.12 -0.05 3 16 0.10 -0.11 -0.03 -0.29 -0.04 -0.00 -0.08 -0.04 -0.01 4 1 0.03 0.33 0.24 -0.24 -0.13 -0.06 0.47 0.14 0.10 5 1 -0.15 0.20 0.11 -0.25 0.08 0.01 0.09 -0.33 0.22 6 1 -0.10 0.31 0.10 -0.24 0.10 0.01 0.40 0.43 0.26 7 8 0.02 -0.17 -0.04 0.47 -0.12 -0.01 -0.05 0.01 0.01 8 1 -0.18 -0.39 0.07 0.19 -0.42 -0.02 0.05 0.12 0.00 9 1 -0.32 0.24 -0.01 0.21 0.17 0.04 0.05 -0.22 0.08 10 1 -0.29 0.16 -0.03 0.20 0.20 0.03 -0.09 0.12 0.13 7 8 9 A A A Frequencies -- 764.7542 879.2055 1007.5834 Red. masses -- 1.6477 1.1314 2.6726 Frc consts -- 0.5678 0.5153 1.5986 IR Inten -- 8.3024 3.4945 6.1451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.00 -0.02 0.06 -0.04 0.25 0.06 2 6 0.16 0.10 0.09 -0.06 -0.02 0.02 0.17 -0.21 -0.05 3 16 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 4 1 -0.27 -0.10 -0.05 0.69 0.22 0.12 -0.01 -0.00 0.00 5 1 0.27 0.53 -0.17 -0.31 0.10 -0.03 0.07 -0.25 -0.02 6 1 0.13 -0.34 -0.30 0.27 -0.14 -0.04 0.33 -0.19 -0.01 7 8 -0.04 0.00 -0.01 0.02 0.01 -0.02 -0.05 -0.00 -0.01 8 1 0.04 0.08 0.03 0.01 -0.01 0.01 -0.51 -0.48 -0.06 9 1 -0.15 0.29 -0.14 -0.07 0.29 -0.11 -0.05 0.34 0.00 10 1 0.09 -0.29 -0.20 0.14 -0.31 -0.19 -0.03 0.14 -0.04 10 11 12 A A A Frequencies -- 1034.9019 1096.4837 1210.3084 Red. masses -- 5.7811 1.3867 1.1839 Frc consts -- 3.6480 0.9823 1.0218 IR Inten -- 124.2568 10.8646 14.4072 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.14 0.04 0.02 0.04 -0.10 0.01 -0.03 0.09 2 6 -0.05 0.05 -0.02 -0.02 -0.04 0.13 -0.05 0.03 -0.01 3 16 -0.00 0.01 0.01 -0.02 0.00 -0.03 -0.00 -0.00 -0.01 4 1 -0.01 -0.01 -0.01 0.51 0.20 0.09 0.06 0.03 0.01 5 1 -0.46 0.12 -0.00 0.48 0.20 -0.06 0.52 -0.08 0.01 6 1 -0.26 0.17 0.05 -0.28 -0.24 -0.08 -0.18 0.12 0.05 7 8 -0.31 -0.20 -0.03 -0.02 -0.01 0.03 -0.00 0.02 -0.04 8 1 0.04 0.19 0.03 -0.08 -0.07 -0.02 -0.24 -0.24 -0.04 9 1 0.35 0.15 0.02 -0.00 -0.30 0.09 0.62 0.15 -0.07 10 1 0.32 0.00 -0.06 0.13 0.30 0.16 -0.22 -0.25 -0.12 13 14 15 A A A Frequencies -- 1231.0206 1288.9906 1309.6419 Red. masses -- 1.1825 1.2561 1.1065 Frc consts -- 1.0558 1.2296 1.1181 IR Inten -- 23.6809 3.3933 0.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.06 0.01 0.07 0.01 -0.00 0.00 -0.05 2 6 -0.06 0.07 0.00 -0.12 -0.01 -0.01 0.01 -0.01 0.07 3 16 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.17 -0.06 -0.03 -0.10 -0.03 -0.01 -0.02 -0.02 -0.00 5 1 -0.03 0.07 -0.00 0.53 -0.07 -0.04 -0.39 0.21 -0.01 6 1 0.48 0.00 -0.00 0.66 -0.05 0.04 0.33 -0.22 -0.07 7 8 -0.01 0.03 0.03 -0.00 -0.05 -0.01 0.00 0.00 -0.02 8 1 -0.42 -0.41 -0.05 0.34 0.32 0.05 0.00 0.00 -0.01 9 1 0.11 -0.21 0.02 -0.05 0.08 0.01 0.54 -0.17 -0.01 10 1 0.56 -0.00 0.05 -0.07 0.08 0.01 -0.53 0.16 0.03 16 17 18 A A A Frequencies -- 1438.5976 1480.1910 1519.0977 Red. masses -- 1.3668 1.1021 1.0889 Frc consts -- 1.6666 1.4227 1.4805 IR Inten -- 2.7685 3.5550 2.0691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.01 -0.03 0.02 0.00 -0.01 -0.08 -0.01 2 6 0.04 0.01 0.00 0.02 -0.08 -0.01 -0.00 -0.01 -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 -0.00 0.00 0.00 0.00 5 1 -0.10 -0.12 0.08 0.01 0.58 -0.37 -0.01 0.09 -0.06 6 1 -0.12 -0.10 -0.11 0.04 0.49 0.47 -0.00 0.08 0.07 7 8 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 8 1 0.29 0.27 0.04 0.04 0.04 0.01 -0.01 -0.01 -0.00 9 1 0.59 -0.03 -0.01 0.08 -0.11 0.05 0.10 0.59 -0.36 10 1 0.62 -0.04 -0.00 0.08 -0.09 -0.07 0.10 0.49 0.48 19 20 21 A A A Frequencies -- 2662.2278 2991.3075 3031.6438 Red. masses -- 1.0386 1.0589 1.1043 Frc consts -- 4.3368 5.5823 5.9801 IR Inten -- 3.2845 40.6690 28.4505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.06 -0.02 -0.00 -0.01 -0.09 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 3 16 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.51 0.86 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.06 -0.10 6 1 0.00 0.01 -0.01 0.01 0.04 -0.05 0.01 0.06 -0.07 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 0.01 0.01 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.04 -0.21 -0.43 0.07 0.42 0.76 10 1 0.00 -0.00 -0.00 -0.08 -0.57 0.66 -0.04 -0.31 0.33 22 23 24 A A A Frequencies -- 3067.2711 3117.1895 3837.4620 Red. masses -- 1.0577 1.1078 1.0666 Frc consts -- 5.8631 6.3423 9.2546 IR Inten -- 12.4088 8.7301 37.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.07 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 5 1 0.05 0.32 0.58 0.06 0.37 0.63 0.00 -0.00 -0.00 6 1 0.06 0.47 -0.57 -0.06 -0.43 0.49 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.04 0.01 8 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.73 -0.67 -0.11 9 1 0.00 0.01 0.03 0.01 0.06 0.10 0.00 0.00 -0.00 10 1 0.00 0.03 -0.03 -0.01 -0.06 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 66.284786 758.454053 791.989636 X 0.999883 -0.011036 -0.010555 Y 0.010455 0.998511 -0.053539 Z 0.011130 0.053422 0.998510 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.30669 0.11420 0.10936 Rotational constants (GHZ): 27.22708 2.37950 2.27874 Zero-point vibrational energy 208462.0 (Joules/Mol) 49.82362 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.98 294.14 304.95 353.68 550.84 (Kelvin) 1033.42 1100.31 1264.98 1449.69 1488.99 1577.60 1741.36 1771.16 1854.57 1884.28 2069.82 2129.66 2185.64 3830.35 4303.82 4361.86 4413.12 4484.94 5521.25 Zero-point correction= 0.079399 (Hartree/Particle) Thermal correction to Energy= 0.085258 Thermal correction to Enthalpy= 0.086202 Thermal correction to Gibbs Free Energy= 0.050452 Sum of electronic and zero-point Energies= -553.233784 Sum of electronic and thermal Energies= -553.227925 Sum of electronic and thermal Enthalpies= -553.226981 Sum of electronic and thermal Free Energies= -553.262731 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.500 18.778 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.191 Vibrational 51.723 12.816 11.073 Vibration 1 0.609 1.932 3.086 Vibration 2 0.640 1.834 2.093 Vibration 3 0.643 1.823 2.027 Vibration 4 0.660 1.770 1.760 Vibration 5 0.752 1.507 1.028 Q Log10(Q) Ln(Q) Total Bot 0.621869D-23 -23.206301 -53.434483 Total V=0 0.206381D+14 13.314669 30.658159 Vib (Bot) 0.321447D-35 -35.492890 -81.725400 Vib (Bot) 1 0.168965D+01 0.227796 0.524521 Vib (Bot) 2 0.973650D+00 -0.011597 -0.026704 Vib (Bot) 3 0.936338D+00 -0.028567 -0.065779 Vib (Bot) 4 0.795520D+00 -0.099349 -0.228759 Vib (Bot) 5 0.471311D+00 -0.326692 -0.752236 Vib (V=0) 0.106679D+02 1.028080 2.367242 Vib (V=0) 1 0.226208D+01 0.354507 0.816283 Vib (V=0) 2 0.159453D+01 0.202632 0.466578 Vib (V=0) 3 0.156147D+01 0.193535 0.445631 Vib (V=0) 4 0.143960D+01 0.158243 0.364367 Vib (V=0) 5 0.118712D+01 0.074495 0.171531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.714294D+05 4.853877 11.176465 ================================================== 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 = -0.991923 Inertia moments : X= 18.56163 , Y= 212.38877 , Z= 221.77969 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 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.415892D-01 0.000000D+00 4 -0.242852D-02 -0.159098D-02 -0.342689D-02 0.000000D+00 5 0.000000D+00 0.502200D-02 -0.133446D-02 0.319912D-01 0.000000D+00 6 0.000000D+00 -0.105978D-02 0.387253D-02 0.000000D+00 0.168537D-02 7 0.131085D-02 -0.297780D+00 0.189659D-01 -0.899265D+00 -0.270244D+00 8 0.000000D+00 -0.925549D+00 0.445351D-01 0.303789D+00 0.761228D-01 9 0.329196D-02 0.190087D+00 -0.876425D-02 0.613872D-01 0.235418D-01 10 -0.709235D-02 0.383994D-02 -0.305292D+00 0.684586D-01 -0.237545D+00 11 0.354814D-02 0.172319D-01 0.199531D-01 -0.172694D-01 -0.329978D-02 12 0.281221D-02 0.396769D-01 -0.260753D-01 0.100802D+00 -0.156271D+00 13 -0.193680D-01 0.122464D-01 0.115972D+00 -0.600485D-01 0.342357D+00 14 0.161497D-01 -0.227506D-01 -0.312954D+00 0.147812D+00 -0.438234D+00 15 0.000000D+00 -0.418970D-01 0.239856D-01 0.310979D-01 0.655110D-01 16 0.759047D-02 -0.378557D-02 -0.320064D-01 0.154173D-01 -0.108244D+00 17 -0.154319D-01 -0.229629D-01 -0.193408D+00 -0.126099D+00 0.451859D+00 18 -0.123252D-01 0.115951D-02 -0.607955D+00 -0.119141D+00 0.318430D+00 19 0.996387D-02 0.689932D-01 0.493931D+00 0.353782D-01 -0.179714D+00 20 -0.829149D-02 -0.688471D-02 0.752123D-02 0.886911D-02 -0.541944D-02 21 0.501410D-01 -0.554526D-02 -0.491366D-01 0.127897D-01 -0.339049D-01 22 -0.478518D+00 -0.106504D-01 0.117222D+00 -0.251134D-01 0.953372D-01 23 -0.459711D+00 0.149987D-01 -0.481792D-01 0.953187D-02 -0.515720D-01 24 -0.747659D-01 0.842628D-02 0.867095D-01 0.506620D-01 -0.177026D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.229699D-01 0.000000D+00 0.000000D+00 9 -0.771106D-02 0.193821D-02 0.000000D+00 0.000000D+00 10 0.141379D-01 -0.612844D-01 0.684474D-01 -0.433733D-01 0.000000D+00 11 0.293219D-01 0.000000D+00 0.435038D-02 0.000000D+00 0.194827D-01 12 0.620972D-01 0.119041D-01 0.170176D-01 -0.528498D-01 -0.662057D-01 13 -0.296290D-01 -0.221056D-01 -0.260618D-01 0.102960D+00 -0.385463D-01 14 -0.200520D+00 -0.196169D-01 -0.179504D-01 -0.968967D-01 0.251085D-01 15 0.894967D-02 0.348223D-02 0.458660D-02 0.104144D-01 -0.916778D-02 16 -0.121058D-02 -0.611790D-02 -0.963691D-02 -0.148301D-01 -0.190164D+00 17 -0.234201D+00 0.427148D-01 0.455122D-01 0.551866D-01 0.000000D+00 18 0.577622D-01 0.313472D-01 0.228800D-01 0.212080D-01 -0.719436D-01 19 -0.143512D+00 -0.154690D-01 -0.832317D-02 -0.454220D-02 -0.747039D-01 20 0.390775D-01 -0.147814D-02 0.105905D-02 0.131854D-02 0.133154D-01 21 0.268575D+00 -0.113222D-02 -0.575471D-02 -0.137850D-01 0.717698D-01 22 -0.537029D+00 -0.582108D-02 0.283335D-01 0.162788D+00 0.207279D-01 23 0.632545D+00 -0.913181D-02 0.230326D-01 0.173096D+00 -0.101321D-01 24 0.122092D+00 0.304899D-01 0.288191D-01 0.156661D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 -0.324989D-01 0.000000D+00 13 0.738587D-01 -0.565989D-01 0.000000D+00 14 -0.602975D-01 0.128988D+00 0.320245D-01 0.000000D+00 15 0.887307D-02 0.448211D-01 -0.105040D+00 0.651093D-01 0.000000D+00 16 0.000000D+00 -0.500139D-01 0.166834D+00 -0.295708D+00 0.193027D-01 17 0.447641D-01 -0.142638D-01 0.202064D-01 0.309063D-01 0.501745D-01 18 0.524665D-01 0.451898D-01 0.547429D-01 -0.139308D+00 0.275563D-01 19 -0.161569D-01 -0.398600D-01 0.223690D-01 -0.147725D+00 0.180203D-01 20 0.781758D-02 0.441250D-01 -0.911371D-01 0.361170D-01 -0.804001D-02 21 -0.249337D-01 -0.997328D-01 0.137013D+00 0.116363D+00 -0.185290D-01 22 0.152201D+00 -0.233690D+00 -0.922314D-01 -0.468066D-01 0.828638D-01 23 0.217663D+00 -0.278621D+00 -0.185701D+00 -0.458059D-01 0.722058D-01 24 0.181783D+00 -0.429285D-01 -0.222977D-01 0.164143D-01 0.327543D+00 16 17 18 19 20 16 0.000000D+00 17 -0.455357D-01 0.000000D+00 18 0.340711D-01 -0.131379D-01 0.000000D+00 19 -0.684059D-01 -0.199723D-02 -0.600033D-01 0.000000D+00 20 0.146124D-02 -0.437849D-01 -0.132441D-01 -0.104147D-01 0.000000D+00 21 -0.776379D-01 0.101646D+00 0.359095D-01 -0.525492D-01 -0.147682D-02 22 0.405326D+00 0.159322D-01 0.126570D+00 0.121623D+00 -0.117101D+00 23 0.152284D+00 -0.521469D-02 -0.806097D-02 0.178581D-01 -0.101078D+00 24 -0.486096D-01 -0.104993D+00 0.146058D+00 0.989881D-01 0.285789D+00 21 22 23 24 21 0.000000D+00 22 0.696472D-01 0.000000D+00 23 0.194227D+00 0.559968D-01 0.000000D+00 24 -0.741833D+00 -0.181884D+00 0.110175D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.190541D-02 0.000000D+00 3 0.000000D+00 0.509642D-02 0.000000D+00 4 -0.360350D-02 0.000000D+00 -0.529892D-02 0.000000D+00 5 -0.159591D-02 -0.450456D-02 -0.132642D-02 -0.744842D-02 0.000000D+00 6 0.000000D+00 0.506593D-02 -0.317455D-02 0.123684D-02 0.260687D-02 7 0.000000D+00 0.249719D-01 -0.400866D-02 0.150828D+00 0.407590D-01 8 -0.893265D-02 0.635339D-01 -0.254261D-01 0.100796D+00 0.161402D-01 9 -0.560408D-01 -0.447448D-01 0.414418D-02 0.696411D+00 0.161315D+00 10 -0.720191D-02 -0.714628D-01 -0.347441D+00 0.232919D+00 -0.554761D+00 11 -0.651802D-01 0.669212D+00 -0.529027D-01 -0.160552D+00 -0.467610D-01 12 0.908992D-01 0.291468D+00 -0.272094D+00 0.185752D+00 0.271163D+00 13 0.242647D-01 0.300143D+00 0.387033D+00 0.307672D+00 -0.374435D+00 14 0.323344D-01 0.161295D+00 0.374063D+00 -0.149782D-01 0.100605D+00 15 -0.325263D-01 -0.155348D+00 -0.507530D-01 -0.341552D-01 -0.197428D-01 16 -0.535791D-01 -0.673044D-02 0.927176D-01 0.424889D-02 0.541000D-02 17 -0.150378D-01 0.208441D-01 -0.309200D+00 -0.524625D-02 0.779485D-01 18 -0.275389D-01 0.265395D-01 0.867015D-01 -0.730862D-01 0.764907D-01 19 -0.554143D-02 0.372762D-01 -0.151587D+00 -0.792806D-02 -0.585005D-01 20 0.127598D-01 -0.696502D-01 -0.314824D-02 0.338718D-02 -0.102455D-02 21 0.305974D-01 0.573671D-01 0.168988D-01 0.789463D-01 0.104432D-01 22 -0.516430D+00 0.447591D-02 -0.856345D-02 0.171488D-01 0.373293D-02 23 -0.489198D+00 0.446157D-02 0.303333D-01 -0.107994D-01 -0.549995D-02 24 -0.875782D-01 -0.121423D-01 -0.866332D-01 -0.508243D-01 0.141755D+00 6 7 8 9 10 6 0.000000D+00 7 0.188833D-02 0.000000D+00 8 -0.117922D-02 0.141429D-01 0.000000D+00 9 0.331402D-02 0.794098D-01 -0.248626D-01 0.000000D+00 10 -0.201559D-01 -0.377728D+00 0.307232D+00 -0.184512D+00 0.000000D+00 11 -0.833702D-01 0.118868D-02 0.107989D+00 -0.119711D-01 -0.165948D+00 12 -0.143032D+00 0.229017D+00 0.155561D+00 -0.150189D+00 -0.591471D-01 13 0.500215D-01 -0.309949D+00 -0.152016D+00 0.277479D+00 -0.736575D-01 14 0.379781D+00 -0.169856D-01 -0.333892D+00 -0.240653D+00 0.139664D-01 15 -0.349553D-02 -0.199404D-02 0.326808D-01 0.630130D-01 -0.108657D+00 16 -0.260350D-02 -0.190111D-01 -0.907736D-01 -0.613107D-01 -0.877909D-01 17 0.552465D+00 0.153120D+00 0.249668D+00 0.169863D+00 -0.995702D-01 18 -0.145418D+00 0.902825D-01 -0.287415D-01 0.100614D+00 0.938639D-01 19 0.339655D+00 -0.419233D-01 0.888572D-01 -0.573521D-01 0.109365D+00 20 0.168707D-01 -0.584715D-02 -0.430205D-02 -0.153106D-02 -0.119112D+00 21 0.300167D-01 0.168322D-02 0.223454D-02 0.138154D-01 -0.326019D-01 22 -0.216876D+00 0.258672D-01 -0.424389D-01 -0.156545D+00 -0.191640D-01 23 0.251579D+00 -0.705872D-02 -0.458793D-01 -0.190447D+00 0.100987D-01 24 -0.864541D-01 0.680573D-01 0.247110D-01 -0.763018D-01 0.146555D-01 11 12 13 14 15 11 0.000000D+00 12 0.378742D-01 0.000000D+00 13 -0.719918D-01 0.833867D-02 0.000000D+00 14 0.205656D+00 0.276030D-01 0.703922D-01 0.000000D+00 15 0.865209D-02 -0.165319D+00 0.234246D+00 -0.216149D+00 0.000000D+00 16 0.420974D-01 0.141010D-01 0.204025D-01 -0.130788D+00 0.100192D+00 17 0.607445D-01 0.133809D+00 0.304048D-01 -0.462338D-01 -0.132519D+00 18 0.253180D+00 0.219263D+00 0.118678D+00 0.178334D+00 -0.643241D-01 19 -0.234587D+00 -0.193489D+00 -0.393601D-01 0.129624D+00 0.508267D-01 20 -0.173685D-01 -0.275247D-01 -0.119678D-01 0.564000D-01 -0.571773D-01 21 0.216984D-01 -0.108113D+00 0.702569D-01 0.830163D-01 0.283309D-01 22 -0.232512D+00 0.348316D+00 0.181201D+00 -0.825624D-01 0.996616D-01 23 -0.213700D+00 0.197690D+00 0.153207D+00 0.207854D+00 -0.743069D-01 24 -0.319103D-02 -0.159652D+00 -0.758788D-01 -0.717157D-01 -0.543636D+00 16 17 18 19 20 16 0.000000D+00 17 -0.122698D-01 0.000000D+00 18 0.918302D-01 0.130031D+00 0.000000D+00 19 0.458463D-01 0.605816D-02 0.687647D-01 0.000000D+00 20 -0.188963D-01 0.405609D-01 0.159569D-01 0.476970D-02 0.000000D+00 21 -0.721133D-01 0.787787D-01 0.676553D-01 0.194218D+00 -0.158892D-01 22 -0.119831D+00 -0.168408D+00 -0.471446D-01 -0.239324D+00 0.147364D+00 23 -0.237465D+00 0.215762D+00 -0.298873D-01 0.181780D+00 0.482390D-01 24 0.247768D+00 0.164545D+00 -0.406449D+00 -0.397972D+00 0.862073D-01 21 22 23 24 21 0.000000D+00 22 0.113797D-01 0.000000D+00 23 -0.566663D-01 -0.502501D-02 0.000000D+00 24 -0.332627D+00 -0.134314D+00 0.101434D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.197079D-02 0.000000D+00 0.000000D+00 4 -0.224002D-02 0.000000D+00 0.000000D+00 0.000000D+00 5 0.392325D-02 0.000000D+00 -0.136551D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.286919D-02 -0.235245D-02 0.111314D-02 0.195713D-02 7 -0.296839D-02 0.364999D-02 0.134161D-01 0.111168D-01 0.142618D-01 8 0.581164D-01 0.200577D-01 0.541760D-01 -0.202858D-01 0.970389D-01 9 0.371246D+00 -0.841763D-02 0.649798D-01 -0.564641D-01 0.502328D+00 10 0.144124D-02 0.225867D+00 -0.200607D-01 -0.416251D+00 -0.192444D+00 11 0.433750D+00 0.749430D-01 -0.505182D+00 -0.664506D-02 -0.842010D-01 12 -0.538191D+00 0.220725D+00 -0.258738D+00 0.731261D-01 0.284496D+00 13 -0.312818D+00 -0.288777D+00 -0.106868D+00 -0.230634D+00 0.112216D-01 14 -0.726366D-01 -0.216733D+00 -0.333851D-01 0.384778D-01 0.426217D-01 15 0.205943D+00 0.231127D-01 0.100772D+00 0.000000D+00 -0.384418D-01 16 0.389853D+00 -0.622523D-01 0.293511D-01 -0.191112D-02 0.675236D-02 17 -0.197767D-01 0.244151D+00 -0.837795D-01 0.626209D-01 0.576862D-01 18 0.855270D-01 0.947082D-02 -0.154280D-01 0.886279D-01 0.162411D-01 19 0.103112D+00 0.546551D-01 -0.551703D-01 -0.548716D-01 -0.386451D-01 20 -0.136153D+00 -0.306873D-02 0.486641D-01 0.000000D+00 -0.100879D-01 21 0.148320D+00 -0.247717D-02 -0.335059D-01 -0.164501D-01 0.632723D-01 22 -0.354448D-01 -0.865910D-02 0.000000D+00 0.113530D-01 0.191225D-01 23 -0.875482D-01 -0.135975D-01 0.000000D+00 -0.253861D-02 -0.107390D-01 24 -0.152829D-01 0.589325D-01 -0.125793D-01 0.645144D-01 0.394277D-01 6 7 8 9 10 6 0.000000D+00 7 0.311906D-02 0.000000D+00 8 0.118429D-02 -0.135500D+00 0.000000D+00 9 0.116774D-02 -0.644287D+00 0.225964D+00 0.000000D+00 10 -0.167925D-01 -0.484838D-01 0.663654D-01 -0.164432D-01 0.000000D+00 11 -0.492521D-01 -0.275876D-01 -0.673257D+00 0.992248D-01 0.248317D-01 12 -0.859641D-01 -0.346372D+00 -0.186271D+00 0.145271D-01 -0.865834D-01 13 0.322049D-01 -0.267609D+00 -0.172351D+00 0.387600D-01 0.244665D+00 14 0.227164D+00 -0.566763D-01 -0.151440D+00 -0.522974D-01 -0.540841D+00 15 -0.186078D-02 0.579193D-01 0.107141D+00 -0.285422D+00 0.454775D-01 16 0.000000D+00 -0.148225D-01 0.930921D-01 0.111205D+00 -0.108644D+00 17 0.321723D+00 -0.243225D-01 -0.586914D-02 0.240603D-01 0.291447D+00 18 -0.876470D-01 0.314278D-01 -0.394029D-01 0.659878D-01 -0.442880D-01 19 0.199763D+00 -0.121794D-02 -0.183531D-01 0.470350D-01 0.151197D+00 20 0.103826D-01 0.341473D-01 0.517098D-01 -0.109169D-01 -0.195519D-01 21 0.177932D-01 -0.115154D+00 -0.429054D-01 -0.132438D-01 -0.359251D-01 22 -0.129446D+00 -0.197799D-01 -0.989328D-02 -0.335332D-01 0.831482D-01 23 0.150405D+00 0.111650D-01 -0.514164D-02 -0.245639D-01 -0.427879D-01 24 -0.504025D-01 0.649532D-02 0.000000D+00 -0.712568D-02 -0.854249D-01 11 12 13 14 15 11 0.000000D+00 12 -0.953794D-01 0.000000D+00 13 -0.300035D-01 0.327256D-01 0.000000D+00 14 -0.207949D-01 0.375961D-01 0.327882D-01 0.000000D+00 15 -0.209863D+00 0.205373D+00 0.155636D+00 -0.712984D-01 0.000000D+00 16 -0.486367D-01 -0.497373D-01 -0.692022D-01 -0.112570D+00 -0.427792D+00 17 -0.785139D-02 -0.120155D+00 0.302891D+00 0.400207D-01 -0.217224D-01 18 -0.385120D-01 -0.416489D+00 0.365115D+00 0.184132D+00 -0.224245D+00 19 -0.285444D-01 -0.332870D-02 -0.431151D+00 -0.735200D-01 -0.224340D+00 20 -0.445015D-01 0.122357D+00 0.567430D-01 0.339013D-01 0.427864D+00 21 -0.398975D-02 -0.245804D-01 -0.306557D-01 -0.165509D+00 -0.452706D+00 22 -0.801198D-01 -0.397341D-01 0.583274D-01 0.180688D+00 -0.101373D+00 23 0.230204D-01 0.145580D+00 -0.230559D-01 -0.259616D+00 0.511879D-01 24 0.797354D-02 0.415909D-01 -0.887816D-01 -0.944254D-01 -0.623028D-01 16 17 18 19 20 16 0.000000D+00 17 0.151108D+00 0.000000D+00 18 -0.309205D+00 -0.193650D+00 0.000000D+00 19 -0.407779D+00 0.175387D+00 0.337481D-01 0.000000D+00 20 0.122171D+00 -0.742598D-02 0.433621D-01 0.418977D-01 0.000000D+00 21 0.416067D+00 0.355426D-01 -0.381213D+00 -0.519143D+00 -0.885697D-01 22 0.796513D-01 0.442496D+00 -0.225319D+00 0.110776D+00 0.593314D-02 23 -0.107690D+00 -0.464067D+00 0.166644D+00 -0.178035D+00 0.133715D-01 24 0.206713D-01 0.102893D+00 0.711168D-01 -0.155726D+00 0.701702D-02 21 22 23 24 21 0.000000D+00 22 -0.433677D-01 0.000000D+00 23 0.375319D-01 0.409843D-02 0.000000D+00 24 -0.778992D-01 0.644517D-01 -0.846291D-01 0.000000D+00 261 Coriolis couplings larger than .100D-02 along the X axis 272 Coriolis couplings larger than .100D-02 along the Y axis 263 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) 0.84262 0.95319 0.98619 0.15098 -0.13253 1.78375 Q( 2) 0.16221 0.00232 0.31555 -0.16747 -1.12087 -0.16135 Q( 3) 2.78715 -0.15729 1.88032 -0.00964 0.14109 0.96354 Q( 4) -0.90683 0.03588 -0.98473 0.23741 1.43898 0.02490 Q( 5) 3.02830 -0.23207 2.10325 0.04894 0.56568 1.23663 Q( 6) 2.68983 -0.00558 1.97819 0.00671 1.18841 0.71012 Q( 7) 0.02205 0.40237 0.90517 0.05498 0.29384 -1.46669 Q( 8) -0.03666 -0.35947 -1.49615 0.01253 -0.32904 1.72967 Q( 9) -1.10712 1.09697 0.11546 0.06584 0.21388 -1.53828 Q( 10) 0.02548 -0.37356 0.28871 3.07127 -1.22782 -0.24577 Q( 11) -2.09746 -1.11959 1.91538 0.34444 0.30818 0.22942 Q( 12) 2.45460 0.83410 -1.40457 0.56679 -0.63064 0.98737 Q( 13) 1.27783 0.59376 -0.92941 0.16643 0.73054 0.75678 Q( 14) -0.76653 0.95484 -0.00598 -2.31109 -1.82065 -2.05898 Q( 15) -0.88783 4.58497 -4.31332 0.75263 0.29266 -4.90090 Q( 16) 4.80896 2.71285 4.20258 0.05250 -0.79860 8.69725 Q( 17) -0.15877 1.87687 0.38429 -0.73867 0.19341 -0.11731 Q( 18) 2.01599 -2.83732 2.90388 -0.48983 -0.53575 4.73169 Q( 19) 2.15953 -2.35938 3.31702 -0.71239 -0.03036 5.07672 Q( 20) -0.65461 0.51764 26.15644 -0.23274 0.13012 25.64059 Q( 21) -1.18364 0.81396 7.94630 -0.09747 0.54803 7.53720 Q( 22) -0.34130 -0.07612 3.41941 0.55117 -0.58744 1.83138 Q( 23) 0.20788 0.23244 -3.32098 -0.74097 0.98600 -1.30369 Q( 24) -0.00389 -0.07095 0.04359 0.04254 0.03094 0.20308 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00060 -0.00001 -0.00001 Q( 2) -0.00230 -0.00001 -0.00000 Q( 3) -0.00166 -0.00001 -0.00001 Q( 4) -0.00238 -0.00001 -0.00000 Q( 5) -0.00184 -0.00001 -0.00001 Q( 6) -0.00192 -0.00001 -0.00000 Q( 7) 0.00237 -0.00003 -0.00015 Q( 8) 0.00219 -0.00003 -0.00008 Q( 9) -0.00061 -0.00001 0.00015 Q( 10) -0.00026 0.00001 -0.00005 Q( 11) -0.00097 0.00003 0.00006 Q( 12) -0.00157 0.00000 0.00001 Q( 13) 0.00016 0.00002 -0.00000 Q( 14) -0.00257 -0.00001 0.00002 Q( 15) -0.00038 -0.00000 -0.00016 Q( 16) 0.00151 0.00000 0.00013 Q( 17) 0.00083 0.00001 -0.00001 Q( 18) 0.00073 -0.00000 0.00003 Q( 19) 0.00074 -0.00001 0.00001 Q( 20) -0.00167 -0.00008 -0.00006 Q( 21) -0.01858 -0.00003 0.00004 Q( 22) 0.00666 0.00004 0.00002 Q( 23) 0.00978 0.00004 0.00003 Q( 24) 0.02448 0.00013 0.00001 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -17.87460 -0.16418 -0.30641 Q( 2) -68.92481 -0.31897 -0.12458 Q( 3) -49.78053 -0.28631 -0.15846 Q( 4) -71.33389 -0.37684 -0.11336 Q( 5) -55.17136 -0.29195 -0.18981 Q( 6) -57.47919 -0.36490 -0.11667 Q( 7) 71.13578 -0.98985 -4.39073 Q( 8) 65.63436 -0.94185 -2.43886 Q( 9) -18.37184 -0.44415 4.38579 Q( 10) -7.94179 0.20794 -1.62472 Q( 11) -29.03955 0.78498 1.67333 Q( 12) -46.96044 0.01742 0.24895 Q( 13) 4.89367 0.54246 -0.00146 Q( 14) -77.14379 -0.17509 0.62740 Q( 15) -11.30897 -0.09197 -4.76300 Q( 16) 45.28697 0.14714 3.77313 Q( 17) 24.83071 0.24877 -0.30610 Q( 18) 21.84248 -0.02041 0.82303 Q( 19) 22.11071 -0.22975 0.42105 Q( 20) -50.17210 -2.49265 -1.70181 Q( 21) -557.11994 -0.98539 1.33190 Q( 22) 199.73409 1.18638 0.66309 Q( 23) 293.13510 1.17394 0.74999 Q( 24) 733.92365 3.77351 0.39046 ================================================== 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 -0.1309288275D-04 -0.3925147501D+00 TauP bbaa 0.1526102938D-06 0.4575141508D-02 TauP bbbb -0.5946624335D-07 -0.1782753126D-02 TauP ccaa 0.1444505188D-06 0.4330517609D-02 TauP ccbb -0.5185913780D-07 -0.1554697839D-02 TauP cccc -0.4544372765D-07 -0.1362368681D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9919228079 | [2B-A-C]/[A-C] Delta : 0.0040385960 | [B-C]/[A-C] Sigma : 494.2119159721 | [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 : 0.1311374638D-07 0.3931402259D-03 DELTA K : 0.3360748598D-05 0.1007527083D+00 DELTA JK : -0.1006416578D-06 -0.3017160997D-02 delta J : 0.8764072315D-09 0.2627402781D-04 delta K : 0.3491300026D-07 0.1046665416D-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 0.908197649 0.908197648 27227.08053 b 0.079371567 0.079371641 2379.50193 c 0.076010700 0.076010627 2278.74126 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1307650589D-07 0.3920237844D-03 DJK -0.1004182149D-06 -0.3010462348D-02 DK 0.3360562396D-05 0.1007471261D+00 dJ 0.8764072315D-09 0.2627402781D-04 R5 0.9481895512D-09 0.2842600762D-04 R6 -0.1862024071D-10 -0.5582207732D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1307842448D-07 0.3920813023D-03 D JK : -0.1004297265D-06 -0.3010807455D-02 D K : 0.3360571989D-05 0.1007474137D+00 d 1 : -0.8764072315D-09 -0.2627402781D-04 d 2 : -0.1766094621D-10 -0.5294618475D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.908197649 0.908197648 27227.08054 b 0.079371567 0.079371571 2379.49983 c 0.076010700 0.076010696 2278.74335 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1486656084D-07 0.4456882816D-03 DJK -0.1060382686D-06 -0.3178947317D-02 DK 0.3364392395D-05 0.1008619466D+00 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1307650589D-07 0.3920237844D-03 DJK -0.1004182149D-06 -0.3010462348D-02 DK 0.3360562396D-05 0.1007471261D+00 dJ 0.8764072315D-09 0.2627402781D-04 R5 0.9481895512D-09 0.2842600762D-04 R6 -0.1862024071D-10 -0.5582207732D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015687 0.015687 0.066886 2 0.019312 0.019312 0.101368 3 0.019626 0.019626 0.104694 4 0.019857 0.019857 0.107169 5 0.020125 0.020125 0.110079 6 0.022613 0.022613 0.138974 7 0.039629 0.039681 0.426829 8 0.040670 0.040735 0.449562 9 0.041846 0.041927 0.475934 10 0.045967 0.046132 0.574275 11 0.046703 0.046889 0.592824 12 0.048902 0.049160 0.649972 13 0.049739 0.050029 0.672409 14 0.054902 0.055458 0.819258 15 0.058169 0.058963 0.919659 16 0.059747 0.060678 0.970204 17 0.068471 0.070467 1.274220 18 0.078718 0.082748 1.684153 19 0.083813 0.089218 1.909229 20 0.157239 0.216084 6.719823 21 0.244893 0.460204 16.300058 22 0.284023 0.602967 21.925269 23 0.294461 0.644592 23.566320 24 0.497844 1.754479 67.363382 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040089 0.046644 Y(1) (Angs) 0.040472 0.049010 Z(1) (Angs) 0.052711 0.091675 X(2) (Angs) 0.036769 0.038160 Y(2) (Angs) 0.048664 0.062553 Z(2) (Angs) 0.054995 0.095873 X(3) (Angs) 0.027704 0.033428 Y(3) (Angs) 0.017131 0.023377 Z(3) (Angs) 0.020131 0.036247 X(4) (Angs) 0.171773 0.219925 Y(4) (Angs) 0.220193 0.319373 Z(4) (Angs) 0.146514 0.206528 X(5) (Angs) 0.124232 0.133269 Y(5) (Angs) 0.119703 0.134752 Z(5) (Angs) 0.104716 0.146287 X(6) (Angs) 0.124219 0.132679 Y(6) (Angs) 0.112346 0.121288 Z(6) (Angs) 0.112956 0.156302 X(7) (Angs) 0.039235 0.044625 Y(7) (Angs) 0.030341 0.040264 Z(7) (Angs) 0.051296 0.094315 X(8) (Angs) 0.097910 0.101824 Y(8) (Angs) 0.115881 0.134989 Z(8) (Angs) 0.270431 0.396768 X(9) (Angs) 0.127480 0.151724 Y(9) (Angs) 0.120808 0.147345 Z(9) (Angs) 0.110268 0.163835 X(10) (Angs) 0.127034 0.151958 Y(10) (Angs) 0.109426 0.123947 Z(10) (Angs) 0.122719 0.184317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000023 0.000000076 -0.000000182 2 6 -0.000000151 -0.000000150 0.000000182 3 16 0.000000101 -0.000000289 0.000000478 4 1 0.000000365 -0.000000330 0.000000515 5 1 -0.000000197 -0.000000124 0.000000217 6 1 -0.000000428 -0.000000080 0.000000119 7 8 -0.000000136 0.000000270 -0.000000397 8 1 -0.000000025 0.000000387 -0.000000587 9 1 0.000000101 0.000000151 -0.000000215 10 1 0.000000348 0.000000090 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000587 RMS 0.000000272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4967517888 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000021 -0.000043 0.000142 Rot= 1.000000 -0.000004 0.000013 -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) = -553.313183002 A.U. after 7 cycles NFock= 7 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 0.29878971D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.57D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13535 -10.22993 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03474 -0.80537 Alpha occ. eigenvalues -- -0.70361 -0.61382 -0.52940 -0.49387 -0.43571 Alpha occ. eigenvalues -- -0.42146 -0.38489 -0.35750 -0.33845 -0.29195 Alpha occ. eigenvalues -- -0.24821 Alpha virt. eigenvalues -- -0.01240 0.00040 0.01443 0.03112 0.03901 Alpha virt. eigenvalues -- 0.05361 0.06732 0.06896 0.07585 0.08308 Alpha virt. eigenvalues -- 0.09705 0.10732 0.12928 0.13670 0.16183 Alpha virt. eigenvalues -- 0.16838 0.17501 0.18613 0.20528 0.21899 Alpha virt. eigenvalues -- 0.23731 0.24603 0.26595 0.29209 0.31342 Alpha virt. eigenvalues -- 0.32698 0.34088 0.34268 0.35388 0.38364 Alpha virt. eigenvalues -- 0.39462 0.40084 0.43751 0.46000 0.48228 Alpha virt. eigenvalues -- 0.49723 0.55570 0.56899 0.58160 0.59551 Alpha virt. eigenvalues -- 0.62271 0.64078 0.67313 0.69919 0.72190 Alpha virt. eigenvalues -- 0.77284 0.80462 0.83911 0.85497 0.90738 Alpha virt. eigenvalues -- 0.93634 0.98138 0.98706 1.03604 1.05181 Alpha virt. eigenvalues -- 1.10987 1.19890 1.21816 1.26418 1.27696 Alpha virt. eigenvalues -- 1.33270 1.39531 1.47122 1.48693 1.51391 Alpha virt. eigenvalues -- 1.53327 1.56493 1.60202 1.68858 1.71027 Alpha virt. eigenvalues -- 1.71805 1.74755 1.77770 1.89434 1.96654 Alpha virt. eigenvalues -- 2.03324 2.04464 2.05880 2.07476 2.15754 Alpha virt. eigenvalues -- 2.19827 2.21459 2.22524 2.24415 2.27640 Alpha virt. eigenvalues -- 2.28365 2.31503 2.34554 2.38106 2.39584 Alpha virt. eigenvalues -- 2.48362 2.49229 2.60251 2.67669 2.70855 Alpha virt. eigenvalues -- 2.75574 2.76676 2.80994 2.95640 3.12494 Alpha virt. eigenvalues -- 3.22529 3.24807 3.25329 3.34397 3.42233 Alpha virt. eigenvalues -- 3.43736 3.46990 3.49510 3.54507 3.56968 Alpha virt. eigenvalues -- 3.73326 3.89631 4.18089 4.21097 4.43605 Alpha virt. eigenvalues -- 4.99902 5.36317 5.77799 6.86581 6.97497 Alpha virt. eigenvalues -- 7.00571 7.13512 7.31046 7.91144 17.32876 Alpha virt. eigenvalues -- 17.37621 17.56689 23.86876 23.92372 49.93172 Alpha virt. eigenvalues -- 189.06753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015722 0.033628 0.095106 -0.006363 -0.006332 -0.026226 2 C 0.033628 5.426744 0.031640 -0.009941 0.371106 0.402572 3 S 0.095106 0.031640 15.849698 0.277906 -0.045828 -0.038613 4 H -0.006363 -0.009941 0.277906 0.656545 -0.007216 0.005285 5 H -0.006332 0.371106 -0.045828 -0.007216 0.575808 -0.030275 6 H -0.026226 0.402572 -0.038613 0.005285 -0.030275 0.546748 7 O 0.231030 -0.126858 0.017981 0.000034 0.004105 0.005070 8 H -0.005709 0.012713 -0.002716 -0.000026 -0.000359 -0.000523 9 H 0.411890 -0.027016 -0.002039 -0.001080 0.007123 -0.009482 10 H 0.462081 -0.069863 -0.013546 0.003671 -0.009391 0.007772 7 8 9 10 1 C 0.231030 -0.005709 0.411890 0.462081 2 C -0.126858 0.012713 -0.027016 -0.069863 3 S 0.017981 -0.002716 -0.002039 -0.013546 4 H 0.000034 -0.000026 -0.001080 0.003671 5 H 0.004105 -0.000359 0.007123 -0.009391 6 H 0.005070 -0.000523 -0.009482 0.007772 7 O 8.145802 0.241833 -0.042971 -0.045428 8 H 0.241833 0.503275 -0.007825 -0.005379 9 H -0.042971 -0.007825 0.608805 -0.058419 10 H -0.045428 -0.005379 -0.058419 0.624610 Mulliken charges: 1 1 C -0.204828 2 C -0.044725 3 S -0.169589 4 H 0.081183 5 H 0.141259 6 H 0.137672 7 O -0.430597 8 H 0.264718 9 H 0.121015 10 H 0.103892 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020079 2 C 0.234207 3 S -0.088406 7 O -0.165880 APT charges: 1 1 C 0.501021 2 C 0.136182 3 S -0.103127 4 H 0.015568 5 H -0.025605 6 H 0.001048 7 O -0.655713 8 H 0.244963 9 H -0.050156 10 H -0.064183 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386683 2 C 0.111625 3 S -0.087558 7 O -0.410750 Electronic spatial extent (au): = 521.7903 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1484 Y= -1.4645 Z= 0.4954 Tot= 1.9259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2408 YY= -32.9251 ZZ= -32.2435 XY= -3.4851 XZ= -2.0942 YZ= -1.5182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1043 YY= 0.2114 ZZ= 0.8929 XY= -3.4851 XZ= -2.0942 YZ= -1.5182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5517 YYY= 0.8668 ZZZ= 1.2019 XYY= 4.9227 XXY= -17.0322 XXZ= 0.2631 XZZ= 1.2066 YZZ= 0.0170 YYZ= 0.7824 XYZ= 3.1685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5250 YYYY= -89.7580 ZZZZ= -56.5326 XXXY= -24.1112 XXXZ= -10.0232 YYYX= -1.6043 YYYZ= -2.8079 ZZZX= -2.9765 ZZZY= -2.2303 XXYY= -105.3754 XXZZ= -102.5354 YYZZ= -22.2510 XXYZ= -4.6588 YYXZ= -1.5666 ZZXY= -0.5367 N-N= 1.624967517888D+02 E-N=-1.634976497987D+03 KE= 5.521064144315D+02 Exact polarizability: 62.725 1.594 47.060 -0.603 0.292 43.386 Approx polarizability: 79.814 4.754 68.630 -0.705 -1.716 65.733 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 0.000000432 0.000001830 -0.000015638 2 6 -0.000000127 0.000002420 -0.000016082 3 16 -0.000000706 -0.000003954 0.000017086 4 1 0.000001299 0.000000581 0.000000933 5 1 0.000000409 0.000000398 -0.000001793 6 1 -0.000001206 -0.000000374 -0.000001443 7 8 -0.000000856 -0.000004021 0.000021640 8 1 -0.000000295 0.000001267 -0.000000026 9 1 0.000001668 0.000001989 -0.000001360 10 1 -0.000000619 -0.000000136 -0.000003317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021640 RMS 0.000006677 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4973136764 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000021 0.000043 -0.000142 Rot= 1.000000 0.000004 -0.000013 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) = -553.313183000 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29863012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.36D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.54D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13536 -10.22993 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03474 -0.80537 Alpha occ. eigenvalues -- -0.70360 -0.61382 -0.52943 -0.49379 -0.43569 Alpha occ. eigenvalues -- -0.42158 -0.38483 -0.35750 -0.33846 -0.29195 Alpha occ. eigenvalues -- -0.24820 Alpha virt. eigenvalues -- -0.01241 0.00042 0.01444 0.03107 0.03902 Alpha virt. eigenvalues -- 0.05361 0.06734 0.06897 0.07585 0.08308 Alpha virt. eigenvalues -- 0.09701 0.10733 0.12931 0.13663 0.16201 Alpha virt. eigenvalues -- 0.16839 0.17489 0.18614 0.20526 0.21900 Alpha virt. eigenvalues -- 0.23742 0.24602 0.26589 0.29214 0.31336 Alpha virt. eigenvalues -- 0.32696 0.34086 0.34257 0.35381 0.38364 Alpha virt. eigenvalues -- 0.39469 0.40084 0.43769 0.45987 0.48223 Alpha virt. eigenvalues -- 0.49724 0.55576 0.56911 0.58145 0.59547 Alpha virt. eigenvalues -- 0.62288 0.64071 0.67316 0.69914 0.72169 Alpha virt. eigenvalues -- 0.77285 0.80466 0.83914 0.85495 0.90755 Alpha virt. eigenvalues -- 0.93614 0.98142 0.98712 1.03597 1.05186 Alpha virt. eigenvalues -- 1.10993 1.19878 1.21811 1.26418 1.27694 Alpha virt. eigenvalues -- 1.33269 1.39535 1.47120 1.48676 1.51402 Alpha virt. eigenvalues -- 1.53330 1.56501 1.60206 1.68856 1.71034 Alpha virt. eigenvalues -- 1.71807 1.74747 1.77782 1.89435 1.96659 Alpha virt. eigenvalues -- 2.03301 2.04497 2.05844 2.07493 2.15718 Alpha virt. eigenvalues -- 2.19878 2.21459 2.22514 2.24414 2.27641 Alpha virt. eigenvalues -- 2.28369 2.31498 2.34532 2.38113 2.39598 Alpha virt. eigenvalues -- 2.48377 2.49221 2.60245 2.67646 2.70856 Alpha virt. eigenvalues -- 2.75574 2.76672 2.80978 2.95638 3.12495 Alpha virt. eigenvalues -- 3.22476 3.24866 3.25349 3.34391 3.42237 Alpha virt. eigenvalues -- 3.43719 3.46991 3.49507 3.54508 3.56970 Alpha virt. eigenvalues -- 3.73327 3.89634 4.18088 4.21096 4.43602 Alpha virt. eigenvalues -- 4.99898 5.36316 5.77804 6.86584 6.97490 Alpha virt. eigenvalues -- 7.00577 7.13510 7.31043 7.91145 17.32877 Alpha virt. eigenvalues -- 17.37621 17.56686 23.86875 23.92374 49.93171 Alpha virt. eigenvalues -- 189.06755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017349 0.031718 0.095171 -0.006406 -0.006415 -0.025951 2 C 0.031718 5.428803 0.031633 -0.010028 0.371279 0.402141 3 S 0.095171 0.031633 15.849478 0.278032 -0.045846 -0.038611 4 H -0.006406 -0.010028 0.278032 0.656493 -0.007215 0.005289 5 H -0.006415 0.371279 -0.045846 -0.007215 0.575612 -0.030260 6 H -0.025951 0.402141 -0.038611 0.005289 -0.030260 0.547005 7 O 0.230829 -0.126616 0.017978 0.000033 0.004037 0.005149 8 H -0.005640 0.012631 -0.002713 -0.000026 -0.000353 -0.000521 9 H 0.411235 -0.026194 -0.002040 -0.001067 0.007113 -0.009554 10 H 0.462994 -0.070920 -0.013494 0.003700 -0.009309 0.007789 7 8 9 10 1 C 0.230829 -0.005640 0.411235 0.462994 2 C -0.126616 0.012631 -0.026194 -0.070920 3 S 0.017978 -0.002713 -0.002040 -0.013494 4 H 0.000033 -0.000026 -0.001067 0.003700 5 H 0.004037 -0.000353 0.007113 -0.009309 6 H 0.005149 -0.000521 -0.009554 0.007789 7 O 8.145748 0.241848 -0.042819 -0.045566 8 H 0.241848 0.503247 -0.007896 -0.005314 9 H -0.042819 -0.007896 0.608808 -0.058424 10 H -0.045566 -0.005314 -0.058424 0.624662 Mulliken charges: 1 1 C -0.204884 2 C -0.044447 3 S -0.169587 4 H 0.081197 5 H 0.141357 6 H 0.137525 7 O -0.430620 8 H 0.264736 9 H 0.120839 10 H 0.103884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019839 2 C 0.234435 3 S -0.088391 7 O -0.165884 APT charges: 1 1 C 0.501104 2 C 0.136264 3 S -0.103188 4 H 0.015585 5 H -0.025482 6 H 0.000893 7 O -0.655757 8 H 0.244976 9 H -0.050205 10 H -0.064192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386708 2 C 0.111675 3 S -0.087602 7 O -0.410781 Electronic spatial extent (au): = 521.7799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1497 Y= -1.4615 Z= 0.4851 Tot= 1.9217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2452 YY= -32.9303 ZZ= -32.2362 XY= -3.4869 XZ= -2.1147 YZ= -1.5192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1080 YY= 0.2069 ZZ= 0.9010 XY= -3.4869 XZ= -2.1147 YZ= -1.5192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5642 YYY= 0.8650 ZZZ= 1.2089 XYY= 4.9316 XXY= -17.0141 XXZ= 0.2286 XZZ= 1.1956 YZZ= 0.0147 YYZ= 0.7920 XYZ= 3.1715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5369 YYYY= -89.7617 ZZZZ= -56.5214 XXXY= -24.1228 XXXZ= -10.1017 YYYX= -1.6129 YYYZ= -2.8080 ZZZX= -2.9755 ZZZY= -2.2357 XXYY= -105.3946 XXZZ= -102.5159 YYZZ= -22.2520 XXYZ= -4.6555 YYXZ= -1.5512 ZZXY= -0.5282 N-N= 1.624973136764D+02 E-N=-1.634977577049D+03 KE= 5.521064150255D+02 Exact polarizability: 62.720 1.593 47.059 -0.615 0.292 43.387 Approx polarizability: 79.808 4.751 68.621 -0.720 -1.713 65.743 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 0.000000680 -0.000002155 0.000015460 2 6 -0.000000493 -0.000002440 0.000016364 3 16 0.000001121 0.000002769 -0.000015921 4 1 -0.000000734 -0.000001405 -0.000001418 5 1 -0.000001007 -0.000000977 0.000001658 6 1 0.000000194 0.000000034 0.000002147 7 8 -0.000000602 0.000002146 -0.000022332 8 1 -0.000000291 0.000001236 -0.000000288 9 1 -0.000000791 -0.000000733 0.000002865 10 1 0.000001922 0.000001525 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022332 RMS 0.000006626 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5020858275 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000051 -0.000133 0.000063 Rot= 1.000000 -0.000041 0.000046 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313182818 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.29801017D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.36D+00 5.63D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.06D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 9.87D-05. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.76D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13537 -10.22996 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03476 -0.80539 Alpha occ. eigenvalues -- -0.70359 -0.61385 -0.52940 -0.49389 -0.43577 Alpha occ. eigenvalues -- -0.42135 -0.38497 -0.35754 -0.33845 -0.29195 Alpha occ. eigenvalues -- -0.24820 Alpha virt. eigenvalues -- -0.01242 0.00042 0.01441 0.03110 0.03898 Alpha virt. eigenvalues -- 0.05370 0.06733 0.06893 0.07582 0.08310 Alpha virt. eigenvalues -- 0.09702 0.10736 0.12916 0.13646 0.16204 Alpha virt. eigenvalues -- 0.16829 0.17498 0.18605 0.20526 0.21895 Alpha virt. eigenvalues -- 0.23741 0.24591 0.26588 0.29214 0.31340 Alpha virt. eigenvalues -- 0.32702 0.34092 0.34271 0.35379 0.38379 Alpha virt. eigenvalues -- 0.39459 0.40073 0.43734 0.46015 0.48232 Alpha virt. eigenvalues -- 0.49720 0.55577 0.56896 0.58162 0.59545 Alpha virt. eigenvalues -- 0.62267 0.64080 0.67311 0.69914 0.72194 Alpha virt. eigenvalues -- 0.77287 0.80468 0.83913 0.85505 0.90717 Alpha virt. eigenvalues -- 0.93656 0.98121 0.98701 1.03604 1.05175 Alpha virt. eigenvalues -- 1.10996 1.19893 1.21816 1.26415 1.27696 Alpha virt. eigenvalues -- 1.33239 1.39508 1.47118 1.48719 1.51404 Alpha virt. eigenvalues -- 1.53312 1.56486 1.60202 1.68853 1.71050 Alpha virt. eigenvalues -- 1.71809 1.74752 1.77772 1.89452 1.96647 Alpha virt. eigenvalues -- 2.03315 2.04387 2.05942 2.07452 2.15766 Alpha virt. eigenvalues -- 2.19825 2.21454 2.22515 2.24417 2.27650 Alpha virt. eigenvalues -- 2.28369 2.31498 2.34537 2.38142 2.39592 Alpha virt. eigenvalues -- 2.48383 2.49168 2.60253 2.67674 2.70840 Alpha virt. eigenvalues -- 2.75547 2.76695 2.80987 2.95647 3.12493 Alpha virt. eigenvalues -- 3.22502 3.24846 3.25321 3.34395 3.42244 Alpha virt. eigenvalues -- 3.43721 3.46977 3.49515 3.54506 3.56965 Alpha virt. eigenvalues -- 3.73333 3.89634 4.18086 4.21098 4.43607 Alpha virt. eigenvalues -- 4.99897 5.36320 5.77795 6.86576 6.97505 Alpha virt. eigenvalues -- 7.00564 7.13513 7.31048 7.91153 17.32872 Alpha virt. eigenvalues -- 17.37623 17.56689 23.86874 23.92371 49.93169 Alpha virt. eigenvalues -- 189.06765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014374 0.033883 0.095969 -0.006185 -0.006053 -0.026361 2 C 0.033883 5.427540 0.030920 -0.010227 0.370716 0.402674 3 S 0.095969 0.030920 15.849560 0.277857 -0.045914 -0.038541 4 H -0.006185 -0.010227 0.277857 0.656712 -0.007158 0.005290 5 H -0.006053 0.370716 -0.045914 -0.007158 0.575961 -0.030350 6 H -0.026361 0.402674 -0.038541 0.005290 -0.030350 0.546874 7 O 0.231331 -0.127161 0.017998 0.000037 0.004107 0.005072 8 H -0.005882 0.012864 -0.002702 -0.000026 -0.000360 -0.000527 9 H 0.412417 -0.027385 -0.002018 -0.001086 0.007109 -0.009502 10 H 0.461415 -0.069354 -0.013604 0.003712 -0.009374 0.007783 7 8 9 10 1 C 0.231331 -0.005882 0.412417 0.461415 2 C -0.127161 0.012864 -0.027385 -0.069354 3 S 0.017998 -0.002702 -0.002018 -0.013604 4 H 0.000037 -0.000026 -0.001086 0.003712 5 H 0.004107 -0.000360 0.007109 -0.009374 6 H 0.005072 -0.000527 -0.009502 0.007783 7 O 8.145736 0.241880 -0.043075 -0.045312 8 H 0.241880 0.503237 -0.007723 -0.005484 9 H -0.043075 -0.007723 0.608691 -0.058440 10 H -0.045312 -0.005484 -0.058440 0.624862 Mulliken charges: 1 1 C -0.204907 2 C -0.044469 3 S -0.169524 4 H 0.081076 5 H 0.141317 6 H 0.137588 7 O -0.430612 8 H 0.264724 9 H 0.121011 10 H 0.103796 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019900 2 C 0.234436 3 S -0.088448 7 O -0.165888 APT charges: 1 1 C 0.501117 2 C 0.136037 3 S -0.103053 4 H 0.015546 5 H -0.025605 6 H 0.001062 7 O -0.655664 8 H 0.244959 9 H -0.050181 10 H -0.064218 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386718 2 C 0.111494 3 S -0.087507 7 O -0.410705 Electronic spatial extent (au): = 521.7317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1509 Y= -1.4675 Z= 0.4989 Tot= 1.9305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2499 YY= -32.9080 ZZ= -32.2575 XY= -3.4901 XZ= -2.0537 YZ= -1.5356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1115 YY= 0.2305 ZZ= 0.8810 XY= -3.4901 XZ= -2.0537 YZ= -1.5356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5727 YYY= 0.8606 ZZZ= 1.1996 XYY= 4.9066 XXY= -17.0391 XXZ= 0.3445 XZZ= 1.2227 YZZ= 0.0190 YYZ= 0.7922 XYZ= 3.1594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5144 YYYY= -89.7606 ZZZZ= -56.5440 XXXY= -24.2085 XXXZ= -9.5923 YYYX= -1.6042 YYYZ= -2.8126 ZZZX= -2.9731 ZZZY= -2.2288 XXYY= -105.2974 XXZZ= -102.5874 YYZZ= -22.2464 XXYZ= -4.7423 YYXZ= -1.5639 ZZXY= -0.5379 N-N= 1.625020858275D+02 E-N=-1.634986805102D+03 KE= 5.521064242671D+02 Exact polarizability: 62.718 1.594 47.062 -0.595 0.291 43.395 Approx polarizability: 79.807 4.748 68.654 -0.686 -1.734 65.735 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 0.000005412 -0.000004599 0.000002991 2 6 0.000000793 -0.000009405 0.000010007 3 16 -0.000003172 -0.000013885 -0.000009649 4 1 -0.000008906 0.000020268 0.000001513 5 1 -0.000000959 -0.000001787 0.000001432 6 1 0.000000564 0.000000032 0.000001917 7 8 0.000021367 -0.000012206 0.000010492 8 1 -0.000017270 0.000021977 -0.000017503 9 1 0.000000858 0.000000841 -0.000000295 10 1 0.000001312 -0.000001236 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021977 RMS 0.000009757 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4916970960 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000051 0.000133 -0.000063 Rot= 1.000000 0.000041 -0.000046 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313182815 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29941270D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.66D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.09D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 1.05D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.52D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84953 -19.13534 -10.22990 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03471 -0.80534 Alpha occ. eigenvalues -- -0.70361 -0.61379 -0.52943 -0.49377 -0.43563 Alpha occ. eigenvalues -- -0.42169 -0.38475 -0.35747 -0.33846 -0.29194 Alpha occ. eigenvalues -- -0.24821 Alpha virt. eigenvalues -- -0.01240 0.00039 0.01446 0.03109 0.03905 Alpha virt. eigenvalues -- 0.05351 0.06732 0.06900 0.07588 0.08307 Alpha virt. eigenvalues -- 0.09703 0.10729 0.12942 0.13688 0.16181 Alpha virt. eigenvalues -- 0.16847 0.17491 0.18621 0.20528 0.21903 Alpha virt. eigenvalues -- 0.23732 0.24614 0.26596 0.29209 0.31337 Alpha virt. eigenvalues -- 0.32690 0.34082 0.34254 0.35390 0.38348 Alpha virt. eigenvalues -- 0.39472 0.40094 0.43787 0.45971 0.48219 Alpha virt. eigenvalues -- 0.49726 0.55566 0.56914 0.58142 0.59555 Alpha virt. eigenvalues -- 0.62292 0.64069 0.67318 0.69919 0.72164 Alpha virt. eigenvalues -- 0.77282 0.80461 0.83913 0.85487 0.90775 Alpha virt. eigenvalues -- 0.93590 0.98161 0.98717 1.03597 1.05192 Alpha virt. eigenvalues -- 1.10983 1.19876 1.21810 1.26419 1.27694 Alpha virt. eigenvalues -- 1.33303 1.39557 1.47122 1.48648 1.51389 Alpha virt. eigenvalues -- 1.53343 1.56510 1.60206 1.68857 1.71014 Alpha virt. eigenvalues -- 1.71803 1.74752 1.77779 1.89418 1.96666 Alpha virt. eigenvalues -- 2.03307 2.04570 2.05786 2.07516 2.15706 Alpha virt. eigenvalues -- 2.19880 2.21464 2.22522 2.24412 2.27629 Alpha virt. eigenvalues -- 2.28366 2.31503 2.34550 2.38077 2.39590 Alpha virt. eigenvalues -- 2.48356 2.49282 2.60242 2.67642 2.70870 Alpha virt. eigenvalues -- 2.75600 2.76653 2.80985 2.95623 3.12495 Alpha virt. eigenvalues -- 3.22503 3.24825 3.25359 3.34392 3.42224 Alpha virt. eigenvalues -- 3.43734 3.47005 3.49502 3.54507 3.56972 Alpha virt. eigenvalues -- 3.73320 3.89632 4.18091 4.21095 4.43600 Alpha virt. eigenvalues -- 4.99903 5.36312 5.77797 6.86590 6.97480 Alpha virt. eigenvalues -- 7.00586 7.13508 7.31042 7.91135 17.32881 Alpha virt. eigenvalues -- 17.37618 17.56686 23.86876 23.92376 49.93172 Alpha virt. eigenvalues -- 189.06742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018809 0.031367 0.094306 -0.006586 -0.006695 -0.025820 2 C 0.031367 5.428101 0.032349 -0.009741 0.371670 0.402045 3 S 0.094306 0.032349 15.849623 0.278085 -0.045757 -0.038685 4 H -0.006586 -0.009741 0.278085 0.656318 -0.007273 0.005284 5 H -0.006695 0.371670 -0.045757 -0.007273 0.575461 -0.030188 6 H -0.025820 0.402045 -0.038685 0.005284 -0.030188 0.546882 7 O 0.230521 -0.126321 0.017962 0.000030 0.004036 0.005147 8 H -0.005458 0.012477 -0.002727 -0.000025 -0.000352 -0.000517 9 H 0.410730 -0.025847 -0.002061 -0.001061 0.007126 -0.009535 10 H 0.463657 -0.071425 -0.013437 0.003659 -0.009325 0.007779 7 8 9 10 1 C 0.230521 -0.005458 0.410730 0.463657 2 C -0.126321 0.012477 -0.025847 -0.071425 3 S 0.017962 -0.002727 -0.002061 -0.013437 4 H 0.000030 -0.000025 -0.001061 0.003659 5 H 0.004036 -0.000352 0.007126 -0.009325 6 H 0.005147 -0.000517 -0.009535 0.007779 7 O 8.145840 0.241788 -0.042717 -0.045682 8 H 0.241788 0.503290 -0.007998 -0.005210 9 H -0.042717 -0.007998 0.608921 -0.058403 10 H -0.045682 -0.005210 -0.058403 0.624409 Mulliken charges: 1 1 C -0.204833 2 C -0.044674 3 S -0.169658 4 H 0.081310 5 H 0.141296 6 H 0.137608 7 O -0.430604 8 H 0.264733 9 H 0.120843 10 H 0.103979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019989 2 C 0.234230 3 S -0.088349 7 O -0.165871 APT charges: 1 1 C 0.501006 2 C 0.136406 3 S -0.103271 4 H 0.015613 5 H -0.025481 6 H 0.000877 7 O -0.655785 8 H 0.244968 9 H -0.050179 10 H -0.064154 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386673 2 C 0.111802 3 S -0.087658 7 O -0.410817 Electronic spatial extent (au): = 521.8388 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1473 Y= -1.4584 Z= 0.4815 Tot= 1.9171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2363 YY= -32.9475 ZZ= -32.2222 XY= -3.4819 XZ= -2.1552 YZ= -1.5018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1010 YY= 0.1879 ZZ= 0.9131 XY= -3.4819 XZ= -2.1552 YZ= -1.5018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5419 YYY= 0.8711 ZZZ= 1.2111 XYY= 4.9475 XXY= -17.0064 XXZ= 0.1473 XZZ= 1.1802 YZZ= 0.0127 YYZ= 0.7821 XYZ= 3.1802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5534 YYYY= -89.7594 ZZZZ= -56.5100 XXXY= -24.0249 XXXZ= -10.5325 YYYX= -1.6129 YYYZ= -2.8033 ZZZX= -2.9789 ZZZY= -2.2369 XXYY= -105.4731 XXZZ= -102.4627 YYZZ= -22.2567 XXYZ= -4.5718 YYXZ= -1.5536 ZZXY= -0.5272 N-N= 1.624916970960D+02 E-N=-1.634966652532D+03 KE= 5.521062995119D+02 Exact polarizability: 62.728 1.593 47.057 -0.623 0.292 43.379 Approx polarizability: 79.817 4.756 68.597 -0.740 -1.696 65.742 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 -0.000006661 0.000005014 -0.000003125 2 6 -0.000001496 0.000009730 -0.000010053 3 16 0.000002883 0.000003200 0.000026053 4 1 0.000009152 -0.000012427 -0.000016925 5 1 0.000000513 0.000001248 -0.000001230 6 1 -0.000001144 -0.000000080 -0.000001497 7 8 0.000016002 -0.000022093 -0.000016391 8 1 -0.000018053 0.000014239 0.000022539 9 1 -0.000000562 -0.000000409 0.000000319 10 1 -0.000000636 0.000001579 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026053 RMS 0.000010892 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4915285849 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000028 0.000069 0.000209 Rot= 1.000000 0.000072 0.000037 0.000023 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) = -553.313182788 A.U. after 8 cycles NFock= 8 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 0.29940727D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.66D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84953 -19.13535 -10.22990 -10.20713 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03472 -0.80534 Alpha occ. eigenvalues -- -0.70362 -0.61379 -0.52938 -0.49388 -0.43561 Alpha occ. eigenvalues -- -0.42151 -0.38491 -0.35751 -0.33841 -0.29192 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01242 0.00040 0.01444 0.03112 0.03901 Alpha virt. eigenvalues -- 0.05356 0.06732 0.06900 0.07586 0.08308 Alpha virt. eigenvalues -- 0.09705 0.10723 0.12937 0.13693 0.16198 Alpha virt. eigenvalues -- 0.16843 0.17496 0.18616 0.20527 0.21905 Alpha virt. eigenvalues -- 0.23742 0.24601 0.26594 0.29209 0.31340 Alpha virt. eigenvalues -- 0.32709 0.34099 0.34281 0.35390 0.38342 Alpha virt. eigenvalues -- 0.39469 0.40084 0.43767 0.45972 0.48239 Alpha virt. eigenvalues -- 0.49722 0.55589 0.56890 0.58163 0.59554 Alpha virt. eigenvalues -- 0.62279 0.64071 0.67328 0.69923 0.72180 Alpha virt. eigenvalues -- 0.77282 0.80456 0.83911 0.85488 0.90719 Alpha virt. eigenvalues -- 0.93677 0.98132 0.98715 1.03607 1.05166 Alpha virt. eigenvalues -- 1.10992 1.19891 1.21821 1.26417 1.27717 Alpha virt. eigenvalues -- 1.33256 1.39554 1.47120 1.48677 1.51402 Alpha virt. eigenvalues -- 1.53313 1.56505 1.60212 1.68864 1.71016 Alpha virt. eigenvalues -- 1.71804 1.74762 1.77764 1.89416 1.96664 Alpha virt. eigenvalues -- 2.03325 2.04426 2.05983 2.07452 2.15725 Alpha virt. eigenvalues -- 2.19850 2.21475 2.22523 2.24400 2.27639 Alpha virt. eigenvalues -- 2.28350 2.31519 2.34524 2.38100 2.39590 Alpha virt. eigenvalues -- 2.48397 2.49224 2.60240 2.67640 2.70883 Alpha virt. eigenvalues -- 2.75613 2.76613 2.81027 2.95643 3.12507 Alpha virt. eigenvalues -- 3.22504 3.24821 3.25301 3.34411 3.42219 Alpha virt. eigenvalues -- 3.43737 3.47012 3.49514 3.54512 3.56968 Alpha virt. eigenvalues -- 3.73330 3.89629 4.18089 4.21095 4.43606 Alpha virt. eigenvalues -- 4.99895 5.36317 5.77799 6.86576 6.97509 Alpha virt. eigenvalues -- 7.00560 7.13521 7.31051 7.91134 17.32880 Alpha virt. eigenvalues -- 17.37619 17.56687 23.86877 23.92376 49.93172 Alpha virt. eigenvalues -- 189.06741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011860 0.037722 0.094718 -0.006569 -0.006844 -0.026363 2 C 0.037722 5.422396 0.031807 -0.009751 0.371781 0.402568 3 S 0.094718 0.031807 15.849742 0.278046 -0.045743 -0.038618 4 H -0.006569 -0.009751 0.278046 0.656408 -0.007274 0.005282 5 H -0.006844 0.371781 -0.045743 -0.007274 0.575508 -0.030201 6 H -0.026363 0.402568 -0.038618 0.005282 -0.030201 0.546782 7 O 0.231080 -0.126777 0.017955 0.000032 0.004083 0.005101 8 H -0.005854 0.012809 -0.002704 -0.000025 -0.000363 -0.000530 9 H 0.412648 -0.027649 -0.002014 -0.001056 0.007127 -0.009504 10 H 0.461433 -0.069341 -0.013450 0.003649 -0.009360 0.007776 7 8 9 10 1 C 0.231080 -0.005854 0.412648 0.461433 2 C -0.126777 0.012809 -0.027649 -0.069341 3 S 0.017955 -0.002704 -0.002014 -0.013450 4 H 0.000032 -0.000025 -0.001056 0.003649 5 H 0.004083 -0.000363 0.007127 -0.009360 6 H 0.005101 -0.000530 -0.009504 0.007776 7 O 8.145589 0.241889 -0.043060 -0.045291 8 H 0.241889 0.503278 -0.007707 -0.005508 9 H -0.043060 -0.007707 0.608737 -0.058401 10 H -0.045291 -0.005508 -0.058401 0.624600 Mulliken charges: 1 1 C -0.203830 2 C -0.045564 3 S -0.169740 4 H 0.081258 5 H 0.141285 6 H 0.137707 7 O -0.430602 8 H 0.264713 9 H 0.120880 10 H 0.103893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020943 2 C 0.233428 3 S -0.088482 7 O -0.165889 APT charges: 1 1 C 0.500962 2 C 0.136439 3 S -0.103193 4 H 0.015555 5 H -0.025527 6 H 0.000938 7 O -0.655743 8 H 0.244946 9 H -0.050273 10 H -0.064103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386586 2 C 0.111850 3 S -0.087638 7 O -0.410797 Electronic spatial extent (au): = 521.8427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1482 Y= -1.4625 Z= 0.5046 Tot= 1.9266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2334 YY= -32.9406 ZZ= -32.2300 XY= -3.4937 XZ= -2.0720 YZ= -1.5212 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0987 YY= 0.1941 ZZ= 0.9047 XY= -3.4937 XZ= -2.0720 YZ= -1.5212 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5588 YYY= 0.8701 ZZZ= 1.2073 XYY= 4.9566 XXY= -17.0431 XXZ= 0.4058 XZZ= 1.1688 YZZ= 0.0136 YYZ= 0.7835 XYZ= 3.1344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5009 YYYY= -89.7507 ZZZZ= -56.5122 XXXY= -24.1488 XXXZ= -9.6986 YYYX= -1.6139 YYYZ= -2.8172 ZZZX= -2.9799 ZZZY= -2.2394 XXYY= -105.4308 XXZZ= -102.5156 YYZZ= -22.2584 XXYZ= -4.7145 YYXZ= -1.5435 ZZXY= -0.5242 N-N= 1.624915285849D+02 E-N=-1.634966277893D+03 KE= 5.521062912794D+02 Exact polarizability: 62.727 1.590 47.056 -0.597 0.291 43.375 Approx polarizability: 79.814 4.750 68.601 -0.701 -1.713 65.730 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 -0.000009821 0.000006529 0.000020158 2 6 -0.000002686 0.000015834 -0.000012018 3 16 0.000007601 -0.000001058 0.000010097 4 1 0.000008766 -0.000012405 -0.000014359 5 1 -0.000000480 0.000003212 -0.000002308 6 1 -0.000000659 -0.000001081 -0.000002612 7 8 0.000019855 -0.000033622 0.000014945 8 1 -0.000020384 0.000021141 -0.000019585 9 1 -0.000000900 -0.000000975 0.000002908 10 1 -0.000001293 0.000002425 0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033622 RMS 0.000012368 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5022664567 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= 1.02D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000028 -0.000069 -0.000209 Rot= 1.000000 -0.000072 -0.000037 -0.000023 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) = -553.313182803 A.U. after 8 cycles NFock= 8 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 0.29802062D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.36D+00 5.62D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.63D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.52D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13537 -10.22995 -10.20714 -7.93581 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03475 -0.80539 Alpha occ. eigenvalues -- -0.70359 -0.61385 -0.52944 -0.49378 -0.43578 Alpha occ. eigenvalues -- -0.42153 -0.38482 -0.35750 -0.33850 -0.29197 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01240 0.00041 0.01442 0.03106 0.03902 Alpha virt. eigenvalues -- 0.05366 0.06733 0.06893 0.07584 0.08308 Alpha virt. eigenvalues -- 0.09701 0.10742 0.12921 0.13641 0.16186 Alpha virt. eigenvalues -- 0.16834 0.17493 0.18610 0.20527 0.21893 Alpha virt. eigenvalues -- 0.23731 0.24604 0.26590 0.29214 0.31338 Alpha virt. eigenvalues -- 0.32682 0.34073 0.34244 0.35379 0.38385 Alpha virt. eigenvalues -- 0.39463 0.40083 0.43755 0.46014 0.48212 Alpha virt. eigenvalues -- 0.49724 0.55554 0.56920 0.58140 0.59546 Alpha virt. eigenvalues -- 0.62280 0.64078 0.67300 0.69910 0.72179 Alpha virt. eigenvalues -- 0.77287 0.80473 0.83915 0.85504 0.90772 Alpha virt. eigenvalues -- 0.93570 0.98150 0.98703 1.03594 1.05202 Alpha virt. eigenvalues -- 1.10987 1.19877 1.21806 1.26417 1.27673 Alpha virt. eigenvalues -- 1.33286 1.39512 1.47121 1.48690 1.51390 Alpha virt. eigenvalues -- 1.53343 1.56493 1.60197 1.68845 1.71048 Alpha virt. eigenvalues -- 1.71808 1.74741 1.77789 1.89454 1.96649 Alpha virt. eigenvalues -- 2.03292 2.04539 2.05739 2.07519 2.15746 Alpha virt. eigenvalues -- 2.19854 2.21442 2.22515 2.24429 2.27641 Alpha virt. eigenvalues -- 2.28386 2.31482 2.34562 2.38120 2.39593 Alpha virt. eigenvalues -- 2.48342 2.49226 2.60255 2.67675 2.70827 Alpha virt. eigenvalues -- 2.75535 2.76735 2.80944 2.95625 3.12481 Alpha virt. eigenvalues -- 3.22502 3.24851 3.25380 3.34375 3.42249 Alpha virt. eigenvalues -- 3.43719 3.46971 3.49502 3.54501 3.56968 Alpha virt. eigenvalues -- 3.73323 3.89637 4.18088 4.21098 4.43600 Alpha virt. eigenvalues -- 4.99906 5.36315 5.77792 6.86591 6.97476 Alpha virt. eigenvalues -- 7.00590 7.13500 7.31039 7.91155 17.32873 Alpha virt. eigenvalues -- 17.37622 17.56688 23.86873 23.92370 49.93168 Alpha virt. eigenvalues -- 189.06767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021335 0.027511 0.095555 -0.006196 -0.005898 -0.025820 2 C 0.027511 5.433270 0.031464 -0.010222 0.370599 0.402154 3 S 0.095555 0.031464 15.849441 0.277893 -0.045929 -0.038607 4 H -0.006196 -0.010222 0.277893 0.656626 -0.007157 0.005291 5 H -0.005898 0.370599 -0.045929 -0.007157 0.575915 -0.030336 6 H -0.025820 0.402154 -0.038607 0.005291 -0.030336 0.546973 7 O 0.230776 -0.126710 0.018004 0.000035 0.004060 0.005117 8 H -0.005487 0.012531 -0.002726 -0.000026 -0.000350 -0.000515 9 H 0.410517 -0.025596 -0.002067 -0.001091 0.007109 -0.009532 10 H 0.463630 -0.071433 -0.013589 0.003722 -0.009339 0.007785 7 8 9 10 1 C 0.230776 -0.005487 0.410517 0.463630 2 C -0.126710 0.012531 -0.025596 -0.071433 3 S 0.018004 -0.002726 -0.002067 -0.013589 4 H 0.000035 -0.000026 -0.001091 0.003722 5 H 0.004060 -0.000350 0.007109 -0.009339 6 H 0.005117 -0.000515 -0.009532 0.007785 7 O 8.145987 0.241781 -0.042734 -0.045701 8 H 0.241781 0.503245 -0.008013 -0.005187 9 H -0.042734 -0.008013 0.608873 -0.058442 10 H -0.045701 -0.005187 -0.058442 0.624671 Mulliken charges: 1 1 C -0.205923 2 C -0.043568 3 S -0.169438 4 H 0.081126 5 H 0.141327 6 H 0.137489 7 O -0.430614 8 H 0.264746 9 H 0.120974 10 H 0.103883 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018934 2 C 0.235248 3 S -0.088313 7 O -0.165869 APT charges: 1 1 C 0.501163 2 C 0.136003 3 S -0.103133 4 H 0.015605 5 H -0.025559 6 H 0.001001 7 O -0.655706 8 H 0.244981 9 H -0.050086 10 H -0.064269 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386808 2 C 0.111445 3 S -0.087528 7 O -0.410726 Electronic spatial extent (au): = 521.7278 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1499 Y= -1.4634 Z= 0.4759 Tot= 1.9210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2528 YY= -32.9148 ZZ= -32.2496 XY= -3.4783 XZ= -2.1369 YZ= -1.5162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1137 YY= 0.2243 ZZ= 0.8895 XY= -3.4783 XZ= -2.1369 YZ= -1.5162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5558 YYY= 0.8616 ZZZ= 1.2035 XYY= 4.8975 XXY= -17.0025 XXZ= 0.0861 XZZ= 1.2341 YZZ= 0.0181 YYZ= 0.7908 XYZ= 3.2053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5676 YYYY= -89.7693 ZZZZ= -56.5418 XXXY= -24.0842 XXXZ= -10.4257 YYYX= -1.6031 YYYZ= -2.7986 ZZZX= -2.9721 ZZZY= -2.2263 XXYY= -105.3398 XXZZ= -102.5343 YYZZ= -22.2446 XXYZ= -4.5996 YYXZ= -1.5740 ZZXY= -0.5410 N-N= 1.625022664567D+02 E-N=-1.634987212293D+03 KE= 5.521064349407D+02 Exact polarizability: 62.719 1.597 47.063 -0.621 0.292 43.398 Approx polarizability: 79.810 4.755 68.650 -0.724 -1.717 65.747 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 0.000008470 -0.000006126 -0.000020364 2 6 0.000001994 -0.000015463 0.000012082 3 16 -0.000008154 -0.000007029 0.000001790 4 1 -0.000008292 0.000017791 0.000003260 5 1 0.000000029 -0.000003870 0.000002286 6 1 0.000000046 0.000000764 0.000003317 7 8 0.000020813 -0.000003529 -0.000021231 8 1 -0.000018142 0.000017903 0.000025037 9 1 0.000001205 0.000001490 -0.000002645 10 1 0.000002030 -0.000001929 -0.000003533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025037 RMS 0.000011051 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5094077650 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000118 0.000100 0.000057 Rot= 1.000000 0.000013 -0.000003 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) = -553.313182686 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29886140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.46D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.57D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84953 -19.13533 -10.22989 -10.20716 -7.93582 Alpha occ. eigenvalues -- -5.89973 -5.89625 -5.88960 -1.03473 -0.80542 Alpha occ. eigenvalues -- -0.70355 -0.61383 -0.52940 -0.49385 -0.43568 Alpha occ. eigenvalues -- -0.42158 -0.38490 -0.35744 -0.33846 -0.29190 Alpha occ. eigenvalues -- -0.24823 Alpha virt. eigenvalues -- -0.01244 0.00042 0.01441 0.03109 0.03903 Alpha virt. eigenvalues -- 0.05361 0.06734 0.06898 0.07588 0.08306 Alpha virt. eigenvalues -- 0.09698 0.10729 0.12932 0.13676 0.16198 Alpha virt. eigenvalues -- 0.16839 0.17501 0.18620 0.20532 0.21904 Alpha virt. eigenvalues -- 0.23737 0.24606 0.26594 0.29206 0.31335 Alpha virt. eigenvalues -- 0.32681 0.34082 0.34262 0.35385 0.38366 Alpha virt. eigenvalues -- 0.39469 0.40084 0.43770 0.45983 0.48215 Alpha virt. eigenvalues -- 0.49714 0.55591 0.56906 0.58154 0.59550 Alpha virt. eigenvalues -- 0.62279 0.64081 0.67326 0.69911 0.72173 Alpha virt. eigenvalues -- 0.77284 0.80457 0.83914 0.85511 0.90747 Alpha virt. eigenvalues -- 0.93634 0.98130 0.98712 1.03607 1.05184 Alpha virt. eigenvalues -- 1.10990 1.19876 1.21817 1.26432 1.27639 Alpha virt. eigenvalues -- 1.33275 1.39532 1.47116 1.48696 1.51407 Alpha virt. eigenvalues -- 1.53334 1.56499 1.60207 1.68867 1.71032 Alpha virt. eigenvalues -- 1.71808 1.74739 1.77763 1.89435 1.96644 Alpha virt. eigenvalues -- 2.03293 2.04495 2.05898 2.07471 2.15727 Alpha virt. eigenvalues -- 2.19871 2.21468 2.22545 2.24422 2.27652 Alpha virt. eigenvalues -- 2.28346 2.31497 2.34526 2.38129 2.39609 Alpha virt. eigenvalues -- 2.48371 2.49244 2.60260 2.67669 2.70874 Alpha virt. eigenvalues -- 2.75592 2.76660 2.80993 2.95633 3.12489 Alpha virt. eigenvalues -- 3.22504 3.24827 3.25329 3.34400 3.42275 Alpha virt. eigenvalues -- 3.43747 3.46969 3.49490 3.54509 3.56976 Alpha virt. eigenvalues -- 3.73315 3.89640 4.18094 4.21087 4.43600 Alpha virt. eigenvalues -- 4.99903 5.36329 5.77786 6.86584 6.97499 Alpha virt. eigenvalues -- 7.00584 7.13494 7.31051 7.91155 17.32880 Alpha virt. eigenvalues -- 17.37620 17.56689 23.86874 23.92380 49.93170 Alpha virt. eigenvalues -- 189.06770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014807 0.034422 0.095009 -0.006506 -0.006716 -0.026107 2 C 0.034422 5.426196 0.031702 -0.009825 0.371561 0.402399 3 S 0.095009 0.031702 15.849157 0.278006 -0.045658 -0.038577 4 H -0.006506 -0.009825 0.278006 0.656445 -0.007250 0.005281 5 H -0.006716 0.371561 -0.045658 -0.007250 0.575567 -0.030273 6 H -0.026107 0.402399 -0.038577 0.005281 -0.030273 0.546803 7 O 0.231137 -0.126829 0.017953 0.000034 0.004081 0.005107 8 H -0.005856 0.012793 -0.002705 -0.000026 -0.000359 -0.000523 9 H 0.411707 -0.026710 -0.002088 -0.001072 0.007119 -0.009525 10 H 0.462594 -0.070398 -0.013560 0.003681 -0.009352 0.007781 7 8 9 10 1 C 0.231137 -0.005856 0.411707 0.462594 2 C -0.126829 0.012793 -0.026710 -0.070398 3 S 0.017953 -0.002705 -0.002088 -0.013560 4 H 0.000034 -0.000026 -0.001072 0.003681 5 H 0.004081 -0.000359 0.007119 -0.009352 6 H 0.005107 -0.000523 -0.009525 0.007781 7 O 8.145726 0.241963 -0.042961 -0.045519 8 H 0.241963 0.503188 -0.007839 -0.005357 9 H -0.042961 -0.007839 0.608811 -0.058416 10 H -0.045519 -0.005357 -0.058416 0.624653 Mulliken charges: 1 1 C -0.204491 2 C -0.045311 3 S -0.169240 4 H 0.081231 5 H 0.141281 6 H 0.137634 7 O -0.430692 8 H 0.264721 9 H 0.120973 10 H 0.103894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020376 2 C 0.233604 3 S -0.088009 7 O -0.165971 APT charges: 1 1 C 0.501186 2 C 0.136129 3 S -0.103147 4 H 0.015622 5 H -0.025509 6 H 0.000961 7 O -0.655848 8 H 0.244972 9 H -0.050180 10 H -0.064187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386819 2 C 0.111582 3 S -0.087524 7 O -0.410876 Electronic spatial extent (au): = 521.6485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1450 Y= -1.4608 Z= 0.4925 Tot= 1.9203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2594 YY= -32.9250 ZZ= -32.2334 XY= -3.4898 XZ= -2.1023 YZ= -1.5153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1201 YY= 0.2143 ZZ= 0.9058 XY= -3.4898 XZ= -2.1023 YZ= -1.5153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5098 YYY= 0.8643 ZZZ= 1.2060 XYY= 4.9468 XXY= -17.0462 XXZ= 0.2596 XZZ= 1.1884 YZZ= 0.0147 YYZ= 0.7857 XYZ= 3.1626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5903 YYYY= -89.7788 ZZZZ= -56.5194 XXXY= -24.1723 XXXZ= -10.0312 YYYX= -1.6339 YYYZ= -2.8122 ZZZX= -2.9767 ZZZY= -2.2367 XXYY= -105.3183 XXZZ= -102.4731 YYZZ= -22.2569 XXYZ= -4.6453 YYXZ= -1.5582 ZZXY= -0.5328 N-N= 1.625094077650D+02 E-N=-1.635001982456D+03 KE= 5.521067102163D+02 Exact polarizability: 62.715 1.594 47.059 -0.606 0.292 43.380 Approx polarizability: 79.804 4.758 68.624 -0.708 -1.711 65.737 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 0.000041711 -0.000049329 -0.000001154 2 6 0.000013179 -0.000072088 -0.000018841 3 16 -0.000071509 0.000079221 0.000019864 4 1 -0.000000653 -0.000007662 -0.000006497 5 1 0.000003134 -0.000004958 -0.000002623 6 1 0.000001925 -0.000007211 -0.000002192 7 8 -0.000005432 0.000059962 0.000012478 8 1 0.000003101 0.000010553 -0.000001788 9 1 0.000007541 -0.000005024 0.000000261 10 1 0.000007002 -0.000003465 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079221 RMS 0.000029403 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4846939944 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000118 -0.000100 -0.000057 Rot= 1.000000 -0.000013 0.000003 -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) = -553.313182697 A.U. after 7 cycles NFock= 7 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 0.29856152D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.41D-02 5.06D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.55D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13539 -10.22996 -10.20711 -7.93581 Alpha occ. eigenvalues -- -5.89971 -5.89623 -5.88958 -1.03475 -0.80531 Alpha occ. eigenvalues -- -0.70366 -0.61381 -0.52942 -0.49381 -0.43572 Alpha occ. eigenvalues -- -0.42146 -0.38482 -0.35756 -0.33845 -0.29199 Alpha occ. eigenvalues -- -0.24818 Alpha virt. eigenvalues -- -0.01238 0.00040 0.01445 0.03109 0.03900 Alpha virt. eigenvalues -- 0.05361 0.06732 0.06895 0.07582 0.08310 Alpha virt. eigenvalues -- 0.09708 0.10737 0.12927 0.13658 0.16187 Alpha virt. eigenvalues -- 0.16838 0.17489 0.18606 0.20523 0.21894 Alpha virt. eigenvalues -- 0.23736 0.24599 0.26590 0.29217 0.31342 Alpha virt. eigenvalues -- 0.32712 0.34091 0.34265 0.35384 0.38361 Alpha virt. eigenvalues -- 0.39462 0.40084 0.43750 0.46004 0.48237 Alpha virt. eigenvalues -- 0.49733 0.55555 0.56904 0.58150 0.59549 Alpha virt. eigenvalues -- 0.62280 0.64069 0.67304 0.69922 0.72186 Alpha virt. eigenvalues -- 0.77285 0.80471 0.83911 0.85481 0.90745 Alpha virt. eigenvalues -- 0.93613 0.98150 0.98706 1.03595 1.05183 Alpha virt. eigenvalues -- 1.10990 1.19893 1.21809 1.26403 1.27752 Alpha virt. eigenvalues -- 1.33265 1.39533 1.47126 1.48673 1.51386 Alpha virt. eigenvalues -- 1.53323 1.56494 1.60202 1.68847 1.71028 Alpha virt. eigenvalues -- 1.71805 1.74764 1.77788 1.89434 1.96670 Alpha virt. eigenvalues -- 2.03332 2.04467 2.05826 2.07498 2.15745 Alpha virt. eigenvalues -- 2.19833 2.21450 2.22494 2.24408 2.27628 Alpha virt. eigenvalues -- 2.28388 2.31504 2.34561 2.38089 2.39575 Alpha virt. eigenvalues -- 2.48368 2.49207 2.60235 2.67647 2.70838 Alpha virt. eigenvalues -- 2.75555 2.76688 2.80979 2.95645 3.12500 Alpha virt. eigenvalues -- 3.22502 3.24845 3.25349 3.34387 3.42195 Alpha virt. eigenvalues -- 3.43707 3.47013 3.49527 3.54506 3.56962 Alpha virt. eigenvalues -- 3.73339 3.89627 4.18083 4.21106 4.43607 Alpha virt. eigenvalues -- 4.99897 5.36304 5.77817 6.86581 6.97487 Alpha virt. eigenvalues -- 7.00564 7.13528 7.31039 7.91134 17.32874 Alpha virt. eigenvalues -- 17.37622 17.56686 23.86876 23.92367 49.93173 Alpha virt. eigenvalues -- 189.06738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018253 0.030938 0.095261 -0.006263 -0.006031 -0.026072 2 C 0.030938 5.429330 0.031575 -0.010144 0.370825 0.402317 3 S 0.095261 0.031575 15.850024 0.277933 -0.046017 -0.038646 4 H -0.006263 -0.010144 0.277933 0.656592 -0.007181 0.005292 5 H -0.006031 0.370825 -0.046017 -0.007181 0.575853 -0.030263 6 H -0.026072 0.402317 -0.038646 0.005292 -0.030263 0.546950 7 O 0.230719 -0.126644 0.018006 0.000033 0.004061 0.005112 8 H -0.005492 0.012551 -0.002724 -0.000026 -0.000353 -0.000522 9 H 0.411420 -0.026502 -0.001992 -0.001074 0.007117 -0.009512 10 H 0.462480 -0.070383 -0.013481 0.003690 -0.009347 0.007780 7 8 9 10 1 C 0.230719 -0.005492 0.411420 0.462480 2 C -0.126644 0.012551 -0.026502 -0.070383 3 S 0.018006 -0.002724 -0.001992 -0.013481 4 H 0.000033 -0.000026 -0.001074 0.003690 5 H 0.004061 -0.000353 0.007117 -0.009347 6 H 0.005112 -0.000522 -0.009512 0.007780 7 O 8.145828 0.241716 -0.042830 -0.045475 8 H 0.241716 0.503334 -0.007883 -0.005336 9 H -0.042830 -0.007883 0.608802 -0.058428 10 H -0.045475 -0.005336 -0.058428 0.624619 Mulliken charges: 1 1 C -0.205213 2 C -0.043864 3 S -0.169939 4 H 0.081149 5 H 0.141335 6 H 0.137563 7 O -0.430526 8 H 0.264733 9 H 0.120880 10 H 0.103881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019549 2 C 0.235035 3 S -0.088790 7 O -0.165793 APT charges: 1 1 C 0.500942 2 C 0.136317 3 S -0.103171 4 H 0.015534 5 H -0.025577 6 H 0.000979 7 O -0.655623 8 H 0.244968 9 H -0.050181 10 H -0.064187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386574 2 C 0.111719 3 S -0.087637 7 O -0.410656 Electronic spatial extent (au): = 521.9217 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= -1.4651 Z= 0.4880 Tot= 1.9273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2267 YY= -32.9304 ZZ= -32.2463 XY= -3.4823 XZ= -2.1067 YZ= -1.5221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0922 YY= 0.2041 ZZ= 0.8881 XY= -3.4823 XZ= -2.1067 YZ= -1.5221 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6060 YYY= 0.8673 ZZZ= 1.2048 XYY= 4.9075 XXY= -17.0000 XXZ= 0.2321 XZZ= 1.2139 YZZ= 0.0170 YYZ= 0.7886 XYZ= 3.1774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.4718 YYYY= -89.7411 ZZZZ= -56.5342 XXXY= -24.0617 XXXZ= -10.0938 YYYX= -1.5833 YYYZ= -2.8037 ZZZX= -2.9752 ZZZY= -2.2293 XXYY= -105.4515 XXZZ= -102.5782 YYZZ= -22.2461 XXYZ= -4.6690 YYXZ= -1.5595 ZZXY= -0.5322 N-N= 1.624846939944D+02 E-N=-1.634952165759D+03 KE= 5.521061206791D+02 Exact polarizability: 62.730 1.593 47.059 -0.612 0.292 43.393 Approx polarizability: 79.819 4.747 68.626 -0.717 -1.718 65.738 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 -0.000040472 0.000049598 0.000000868 2 6 -0.000013813 0.000072041 0.000018811 3 16 0.000072035 -0.000081577 -0.000016622 4 1 0.000000743 0.000007685 0.000004344 5 1 -0.000003706 0.000004367 0.000002698 6 1 -0.000002770 0.000007059 0.000002603 7 8 0.000006275 -0.000061520 -0.000013157 8 1 -0.000005178 -0.000007440 0.000001573 9 1 -0.000006957 0.000005844 -0.000000105 10 1 -0.000006157 0.000003942 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081577 RMS 0.000029640 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4379174379 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000010 -0.000001 0.000000 Rot= 1.000000 -0.000008 0.000004 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313182111 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.29817847D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.98D+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= 5.37D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.07 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 -- -88.84960 -19.13537 -10.22999 -10.20725 -7.93588 Alpha occ. eigenvalues -- -5.89979 -5.89631 -5.88966 -1.03467 -0.80522 Alpha occ. eigenvalues -- -0.70362 -0.61384 -0.52935 -0.49377 -0.43569 Alpha occ. eigenvalues -- -0.42150 -0.38489 -0.35743 -0.33853 -0.29193 Alpha occ. eigenvalues -- -0.24826 Alpha virt. eigenvalues -- -0.01246 0.00040 0.01435 0.03109 0.03901 Alpha virt. eigenvalues -- 0.05360 0.06732 0.06893 0.07580 0.08305 Alpha virt. eigenvalues -- 0.09691 0.10734 0.12926 0.13664 0.16192 Alpha virt. eigenvalues -- 0.16836 0.17491 0.18614 0.20526 0.21896 Alpha virt. eigenvalues -- 0.23735 0.24595 0.26583 0.29205 0.31335 Alpha virt. eigenvalues -- 0.32698 0.34083 0.34255 0.35380 0.38359 Alpha virt. eigenvalues -- 0.39469 0.40082 0.43746 0.45985 0.48216 Alpha virt. eigenvalues -- 0.49700 0.55571 0.56894 0.58153 0.59545 Alpha virt. eigenvalues -- 0.62259 0.64071 0.67309 0.69914 0.72177 Alpha virt. eigenvalues -- 0.77266 0.80457 0.83876 0.85476 0.90755 Alpha virt. eigenvalues -- 0.93624 0.98122 0.98706 1.03583 1.05194 Alpha virt. eigenvalues -- 1.10950 1.19868 1.21805 1.26414 1.27656 Alpha virt. eigenvalues -- 1.33266 1.39553 1.47120 1.48701 1.51394 Alpha virt. eigenvalues -- 1.53327 1.56518 1.60189 1.68873 1.71009 Alpha virt. eigenvalues -- 1.71797 1.74727 1.77752 1.89417 1.96614 Alpha virt. eigenvalues -- 2.03281 2.04486 2.05855 2.07454 2.15715 Alpha virt. eigenvalues -- 2.19840 2.21444 2.22511 2.24411 2.27630 Alpha virt. eigenvalues -- 2.28385 2.31484 2.34551 2.38073 2.39580 Alpha virt. eigenvalues -- 2.48320 2.49219 2.60247 2.67650 2.70860 Alpha virt. eigenvalues -- 2.75561 2.76656 2.80958 2.95631 3.12491 Alpha virt. eigenvalues -- 3.22475 3.24799 3.25362 3.34380 3.42208 Alpha virt. eigenvalues -- 3.43730 3.46976 3.49426 3.54497 3.56922 Alpha virt. eigenvalues -- 3.73323 3.89622 4.18084 4.21096 4.43483 Alpha virt. eigenvalues -- 4.99892 5.36295 5.77729 6.86573 6.97495 Alpha virt. eigenvalues -- 7.00578 7.13447 7.31050 7.91086 17.32866 Alpha virt. eigenvalues -- 17.37609 17.56656 23.86834 23.92349 49.93161 Alpha virt. eigenvalues -- 189.06693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016718 0.032339 0.095223 -0.006366 -0.006343 -0.026031 2 C 0.032339 5.427357 0.032160 -0.009960 0.371113 0.402259 3 S 0.095223 0.032160 15.849037 0.277947 -0.045867 -0.038622 4 H -0.006366 -0.009960 0.277947 0.656445 -0.007197 0.005280 5 H -0.006343 0.371113 -0.045867 -0.007197 0.575694 -0.030254 6 H -0.026031 0.402259 -0.038622 0.005280 -0.030254 0.546915 7 O 0.231169 -0.126326 0.017859 0.000033 0.004071 0.005108 8 H -0.005797 0.012690 -0.002700 -0.000026 -0.000354 -0.000520 9 H 0.411623 -0.026716 -0.002031 -0.001071 0.007126 -0.009512 10 H 0.462458 -0.070362 -0.013497 0.003684 -0.009347 0.007785 7 8 9 10 1 C 0.231169 -0.005797 0.411623 0.462458 2 C -0.126326 0.012690 -0.026716 -0.070362 3 S 0.017859 -0.002700 -0.002031 -0.013497 4 H 0.000033 -0.000026 -0.001071 0.003684 5 H 0.004071 -0.000354 0.007126 -0.009347 6 H 0.005108 -0.000520 -0.009512 0.007785 7 O 8.145228 0.242011 -0.042931 -0.045543 8 H 0.242011 0.503142 -0.007857 -0.005346 9 H -0.042931 -0.007857 0.608849 -0.058396 10 H -0.045543 -0.005346 -0.058396 0.624684 Mulliken charges: 1 1 C -0.204993 2 C -0.044555 3 S -0.169510 4 H 0.081232 5 H 0.141357 6 H 0.137594 7 O -0.430678 8 H 0.264755 9 H 0.120916 10 H 0.103882 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019805 2 C 0.234396 3 S -0.088278 7 O -0.165923 APT charges: 1 1 C 0.501098 2 C 0.136443 3 S -0.103309 4 H 0.015626 5 H -0.025630 6 H 0.000860 7 O -0.655731 8 H 0.245047 9 H -0.050203 10 H -0.064199 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386695 2 C 0.111673 3 S -0.087683 7 O -0.410684 Electronic spatial extent (au): = 522.2655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1449 Y= -1.4637 Z= 0.4904 Tot= 1.9219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2526 YY= -32.9254 ZZ= -32.2422 XY= -3.4929 XZ= -2.1051 YZ= -1.5193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1125 YY= 0.2146 ZZ= 0.8979 XY= -3.4929 XZ= -2.1051 YZ= -1.5193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5129 YYY= 0.8618 ZZZ= 1.2055 XYY= 4.9352 XXY= -17.0539 XXZ= 0.2449 XZZ= 1.2007 YZZ= 0.0153 YYZ= 0.7878 XYZ= 3.1742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.2322 YYYY= -89.7434 ZZZZ= -56.5290 XXXY= -24.2070 XXXZ= -10.0754 YYYX= -1.6082 YYYZ= -2.8076 ZZZX= -2.9785 ZZZY= -2.2320 XXYY= -105.4581 XXZZ= -102.6344 YYZZ= -22.2481 XXYZ= -4.6611 YYXZ= -1.5621 ZZXY= -0.5312 N-N= 1.624379174379D+02 E-N=-1.634856069272D+03 KE= 5.521039130731D+02 Exact polarizability: 62.760 1.595 47.063 -0.609 0.292 43.391 Approx polarizability: 79.869 4.757 68.628 -0.710 -1.715 65.740 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 -0.000098922 -0.000084179 -0.000011679 2 6 0.000025748 -0.000026030 0.000001496 3 16 0.000341114 0.000040212 0.000005189 4 1 0.000009040 0.000004235 0.000002366 5 1 0.000008775 -0.000003033 -0.000000284 6 1 0.000008205 -0.000003720 -0.000000069 7 8 -0.000271930 0.000069210 0.000005152 8 1 -0.000007546 0.000016746 0.000000623 9 1 -0.000007587 -0.000006064 -0.000001668 10 1 -0.000006896 -0.000007376 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341114 RMS 0.000084838 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5563415963 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000010 0.000001 -0.000000 Rot= 1.000000 0.000008 -0.000004 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313182108 A.U. after 7 cycles NFock= 7 Conv=0.73D-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 0.29923650D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.96D+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= 5.34D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.60D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.55D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.04 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 -- -88.84944 -19.13534 -10.22987 -10.20701 -7.93575 Alpha occ. eigenvalues -- -5.89965 -5.89617 -5.88953 -1.03481 -0.80551 Alpha occ. eigenvalues -- -0.70359 -0.61380 -0.52948 -0.49389 -0.43571 Alpha occ. eigenvalues -- -0.42154 -0.38484 -0.35758 -0.33838 -0.29197 Alpha occ. eigenvalues -- -0.24815 Alpha virt. eigenvalues -- -0.01236 0.00042 0.01452 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05362 0.06733 0.06900 0.07590 0.08312 Alpha virt. eigenvalues -- 0.09714 0.10731 0.12933 0.13669 0.16193 Alpha virt. eigenvalues -- 0.16841 0.17499 0.18613 0.20529 0.21902 Alpha virt. eigenvalues -- 0.23738 0.24610 0.26602 0.29217 0.31343 Alpha virt. eigenvalues -- 0.32696 0.34090 0.34271 0.35389 0.38369 Alpha virt. eigenvalues -- 0.39462 0.40086 0.43775 0.46002 0.48236 Alpha virt. eigenvalues -- 0.49747 0.55575 0.56916 0.58152 0.59554 Alpha virt. eigenvalues -- 0.62300 0.64078 0.67321 0.69919 0.72182 Alpha virt. eigenvalues -- 0.77303 0.80471 0.83949 0.85516 0.90737 Alpha virt. eigenvalues -- 0.93623 0.98158 0.98712 1.03618 1.05173 Alpha virt. eigenvalues -- 1.11031 1.19901 1.21822 1.26423 1.27735 Alpha virt. eigenvalues -- 1.33273 1.39512 1.47121 1.48669 1.51400 Alpha virt. eigenvalues -- 1.53331 1.56477 1.60220 1.68840 1.71052 Alpha virt. eigenvalues -- 1.71816 1.74775 1.77800 1.89452 1.96699 Alpha virt. eigenvalues -- 2.03344 2.04476 2.05869 2.07515 2.15757 Alpha virt. eigenvalues -- 2.19865 2.21474 2.22528 2.24419 2.27651 Alpha virt. eigenvalues -- 2.28350 2.31517 2.34536 2.38146 2.39604 Alpha virt. eigenvalues -- 2.48418 2.49232 2.60248 2.67665 2.70851 Alpha virt. eigenvalues -- 2.75587 2.76692 2.81014 2.95647 3.12499 Alpha virt. eigenvalues -- 3.22531 3.24873 3.25316 3.34407 3.42263 Alpha virt. eigenvalues -- 3.43725 3.47005 3.49591 3.54518 3.57017 Alpha virt. eigenvalues -- 3.73331 3.89644 4.18093 4.21097 4.43724 Alpha virt. eigenvalues -- 4.99908 5.36339 5.77874 6.86592 6.97491 Alpha virt. eigenvalues -- 7.00570 7.13576 7.31039 7.91204 17.32888 Alpha virt. eigenvalues -- 17.37632 17.56719 23.86917 23.92398 49.93182 Alpha virt. eigenvalues -- 189.06816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016337 0.033025 0.095049 -0.006403 -0.006405 -0.026146 2 C 0.033025 5.428171 0.031114 -0.010010 0.371274 0.402456 3 S 0.095049 0.031114 15.850141 0.277991 -0.045807 -0.038602 4 H -0.006403 -0.010010 0.277991 0.656594 -0.007234 0.005294 5 H -0.006405 0.371274 -0.045807 -0.007234 0.575725 -0.030282 6 H -0.026146 0.402456 -0.038602 0.005294 -0.030282 0.546838 7 O 0.230691 -0.127153 0.018101 0.000034 0.004071 0.005110 8 H -0.005553 0.012656 -0.002729 -0.000026 -0.000358 -0.000525 9 H 0.411501 -0.026492 -0.002048 -0.001075 0.007109 -0.009525 10 H 0.462617 -0.070420 -0.013544 0.003687 -0.009352 0.007777 7 8 9 10 1 C 0.230691 -0.005553 0.411501 0.462617 2 C -0.127153 0.012656 -0.026492 -0.070420 3 S 0.018101 -0.002729 -0.002048 -0.013544 4 H 0.000034 -0.000026 -0.001075 0.003687 5 H 0.004071 -0.000358 0.007109 -0.009352 6 H 0.005110 -0.000525 -0.009525 0.007777 7 O 8.146328 0.241668 -0.042859 -0.045451 8 H 0.241668 0.503381 -0.007865 -0.005347 9 H -0.042859 -0.007865 0.608764 -0.058448 10 H -0.045451 -0.005347 -0.058448 0.624588 Mulliken charges: 1 1 C -0.204713 2 C -0.044620 3 S -0.169667 4 H 0.081147 5 H 0.141259 6 H 0.137604 7 O -0.430539 8 H 0.264698 9 H 0.120937 10 H 0.103893 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020117 2 C 0.234243 3 S -0.088519 7 O -0.165841 APT charges: 1 1 C 0.501026 2 C 0.136005 3 S -0.103005 4 H 0.015528 5 H -0.025457 6 H 0.001081 7 O -0.655739 8 H 0.244892 9 H -0.050156 10 H -0.064175 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386695 2 C 0.111629 3 S -0.087477 7 O -0.410847 Electronic spatial extent (au): = 521.3046 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= -1.4623 Z= 0.4901 Tot= 1.9257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2334 YY= -32.9299 ZZ= -32.2376 XY= -3.4792 XZ= -2.1039 YZ= -1.5181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0998 YY= 0.2037 ZZ= 0.8961 XY= -3.4792 XZ= -2.1039 YZ= -1.5181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6028 YYY= 0.8699 ZZZ= 1.2053 XYY= 4.9191 XXY= -16.9924 XXZ= 0.2468 XZZ= 1.2016 YZZ= 0.0164 YYZ= 0.7865 XYZ= 3.1658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.8306 YYYY= -89.7762 ZZZZ= -56.5245 XXXY= -24.0272 XXXZ= -10.0495 YYYX= -1.6090 YYYZ= -2.8082 ZZZX= -2.9735 ZZZY= -2.2340 XXYY= -105.3118 XXZZ= -102.4169 YYZZ= -22.2548 XXYZ= -4.6532 YYXZ= -1.5556 ZZXY= -0.5337 N-N= 1.625563415963D+02 E-N=-1.635098409232D+03 KE= 5.521089394224D+02 Exact polarizability: 62.685 1.592 47.055 -0.609 0.292 43.382 Approx polarizability: 79.754 4.749 68.622 -0.715 -1.714 65.735 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 0.000099502 0.000084418 0.000011448 2 6 -0.000025856 0.000026503 -0.000001172 3 16 -0.000342715 -0.000041548 -0.000004780 4 1 -0.000008598 -0.000005532 -0.000002148 5 1 -0.000009274 0.000002467 0.000000363 6 1 -0.000009097 0.000003422 0.000000552 7 8 0.000274257 -0.000069778 -0.000005654 8 1 0.000006240 -0.000014099 -0.000000907 9 1 0.000007897 0.000006573 0.000001470 10 1 0.000007644 0.000007575 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342715 RMS 0.000085364 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4646154519 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000159 0.000040 0.000130 Rot= 1.000000 -0.000059 -0.000002 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) = -553.313179617 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29907341D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.99D+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= 5.39D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.51D-02 5.09D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.32D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.07 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 -- -88.84954 -19.13536 -10.22993 -10.20720 -7.93581 Alpha occ. eigenvalues -- -5.89971 -5.89624 -5.88958 -1.03479 -0.80506 Alpha occ. eigenvalues -- -0.70357 -0.61383 -0.52945 -0.49382 -0.43555 Alpha occ. eigenvalues -- -0.42133 -0.38483 -0.35752 -0.33849 -0.29199 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01252 0.00040 0.01432 0.03111 0.03897 Alpha virt. eigenvalues -- 0.05365 0.06732 0.06891 0.07582 0.08302 Alpha virt. eigenvalues -- 0.09690 0.10731 0.12929 0.13667 0.16185 Alpha virt. eigenvalues -- 0.16841 0.17503 0.18617 0.20522 0.21907 Alpha virt. eigenvalues -- 0.23737 0.24609 0.26591 0.29223 0.31332 Alpha virt. eigenvalues -- 0.32696 0.34076 0.34265 0.35379 0.38347 Alpha virt. eigenvalues -- 0.39460 0.40083 0.43746 0.45973 0.48251 Alpha virt. eigenvalues -- 0.49726 0.55568 0.56921 0.58125 0.59557 Alpha virt. eigenvalues -- 0.62289 0.64082 0.67318 0.69911 0.72185 Alpha virt. eigenvalues -- 0.77212 0.80420 0.83884 0.85494 0.90744 Alpha virt. eigenvalues -- 0.93595 0.98144 0.98702 1.03619 1.05171 Alpha virt. eigenvalues -- 1.11016 1.19890 1.21813 1.26415 1.27677 Alpha virt. eigenvalues -- 1.33265 1.39511 1.47107 1.48668 1.51401 Alpha virt. eigenvalues -- 1.53329 1.56479 1.60188 1.68834 1.71030 Alpha virt. eigenvalues -- 1.71802 1.74738 1.77791 1.89440 1.96637 Alpha virt. eigenvalues -- 2.03279 2.04494 2.05795 2.07495 2.15751 Alpha virt. eigenvalues -- 2.19828 2.21438 2.22523 2.24401 2.27625 Alpha virt. eigenvalues -- 2.28344 2.31517 2.34543 2.38093 2.39588 Alpha virt. eigenvalues -- 2.48336 2.49267 2.60240 2.67637 2.70862 Alpha virt. eigenvalues -- 2.75570 2.76651 2.81015 2.95634 3.12449 Alpha virt. eigenvalues -- 3.22451 3.24767 3.25302 3.34387 3.42233 Alpha virt. eigenvalues -- 3.43710 3.46975 3.49558 3.54488 3.56991 Alpha virt. eigenvalues -- 3.73363 3.89637 4.18088 4.21093 4.43645 Alpha virt. eigenvalues -- 4.99903 5.36313 5.77842 6.86587 6.97478 Alpha virt. eigenvalues -- 7.00565 7.13564 7.31036 7.91084 17.32869 Alpha virt. eigenvalues -- 17.37617 17.56654 23.86881 23.92375 49.93175 Alpha virt. eigenvalues -- 189.06685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015814 0.033141 0.095301 -0.006418 -0.006823 -0.025928 2 C 0.033141 5.428074 0.031551 -0.009827 0.371700 0.402140 3 S 0.095301 0.031551 15.848676 0.277974 -0.045679 -0.038192 4 H -0.006418 -0.009827 0.277974 0.656452 -0.007264 0.005256 5 H -0.006823 0.371700 -0.045679 -0.007264 0.575382 -0.030227 6 H -0.025928 0.402140 -0.038192 0.005256 -0.030227 0.546475 7 O 0.230927 -0.127142 0.018010 0.000032 0.004057 0.005124 8 H -0.005602 0.012645 -0.002708 -0.000026 -0.000358 -0.000523 9 H 0.411540 -0.026551 -0.002049 -0.001073 0.007115 -0.009414 10 H 0.462571 -0.070377 -0.013532 0.003674 -0.009415 0.007757 7 8 9 10 1 C 0.230927 -0.005602 0.411540 0.462571 2 C -0.127142 0.012645 -0.026551 -0.070377 3 S 0.018010 -0.002708 -0.002049 -0.013532 4 H 0.000032 -0.000026 -0.001073 0.003674 5 H 0.004057 -0.000358 0.007115 -0.009415 6 H 0.005124 -0.000523 -0.009414 0.007757 7 O 8.146104 0.241766 -0.042827 -0.045492 8 H 0.241766 0.503293 -0.007864 -0.005336 9 H -0.042827 -0.007864 0.608630 -0.058436 10 H -0.045492 -0.005336 -0.058436 0.624698 Mulliken charges: 1 1 C -0.204524 2 C -0.045356 3 S -0.169352 4 H 0.081218 5 H 0.141513 6 H 0.137531 7 O -0.430560 8 H 0.264712 9 H 0.120929 10 H 0.103888 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020293 2 C 0.233688 3 S -0.088133 7 O -0.165848 APT charges: 1 1 C 0.500922 2 C 0.137415 3 S -0.104226 4 H 0.015808 5 H -0.025625 6 H 0.000938 7 O -0.655843 8 H 0.244896 9 H -0.050115 10 H -0.064170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386637 2 C 0.112728 3 S -0.088418 7 O -0.410947 Electronic spatial extent (au): = 521.8681 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1549 Y= -1.4615 Z= 0.4902 Tot= 1.9262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2425 YY= -32.9300 ZZ= -32.2371 XY= -3.4842 XZ= -2.0995 YZ= -1.5202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1060 YY= 0.2065 ZZ= 0.8994 XY= -3.4842 XZ= -2.0995 YZ= -1.5202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6103 YYY= 0.8689 ZZZ= 1.2066 XYY= 4.9302 XXY= -17.0005 XXZ= 0.2219 XZZ= 1.1992 YZZ= 0.0118 YYZ= 0.7735 XYZ= 3.1696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5376 YYYY= -89.8102 ZZZZ= -56.5224 XXXY= -24.1367 XXXZ= -10.0238 YYYX= -1.6337 YYYZ= -2.8218 ZZZX= -2.9759 ZZZY= -2.2321 XXYY= -105.4313 XXZZ= -102.5348 YYZZ= -22.2626 XXYZ= -4.6561 YYXZ= -1.5643 ZZXY= -0.5443 N-N= 1.624646154519D+02 E-N=-1.634911564408D+03 KE= 5.521045407344D+02 Exact polarizability: 62.769 1.600 47.066 -0.602 0.298 43.389 Approx polarizability: 79.902 4.770 68.634 -0.690 -1.707 65.750 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 -0.000029293 0.000168848 0.000032603 2 6 -0.000590876 -0.000375802 0.000160137 3 16 0.000687603 0.000308816 0.000052280 4 1 -0.000127454 -0.000037507 -0.000028522 5 1 -0.000025861 0.000088544 -0.000064585 6 1 -0.000109720 -0.000118168 -0.000068083 7 8 0.000199413 -0.000033982 -0.000024719 8 1 -0.000014797 -0.000030409 -0.000000434 9 1 -0.000013393 0.000061080 -0.000021728 10 1 0.000024377 -0.000031421 -0.000036949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687603 RMS 0.000202412 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5295263937 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000159 -0.000040 -0.000130 Rot= 1.000000 0.000059 0.000002 -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) = -553.313179611 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29835098D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 1.95D+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= 5.32D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.36D-02 5.06D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.51D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.47D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.04 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 -- -88.84950 -19.13535 -10.22993 -10.20707 -7.93582 Alpha occ. eigenvalues -- -5.89973 -5.89623 -5.88960 -1.03469 -0.80568 Alpha occ. eigenvalues -- -0.70364 -0.61381 -0.52939 -0.49384 -0.43585 Alpha occ. eigenvalues -- -0.42171 -0.38489 -0.35749 -0.33842 -0.29191 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01230 0.00042 0.01455 0.03107 0.03906 Alpha virt. eigenvalues -- 0.05357 0.06733 0.06901 0.07588 0.08315 Alpha virt. eigenvalues -- 0.09715 0.10734 0.12930 0.13666 0.16199 Alpha virt. eigenvalues -- 0.16836 0.17488 0.18610 0.20532 0.21891 Alpha virt. eigenvalues -- 0.23735 0.24595 0.26594 0.29199 0.31346 Alpha virt. eigenvalues -- 0.32698 0.34098 0.34261 0.35390 0.38381 Alpha virt. eigenvalues -- 0.39470 0.40084 0.43775 0.46014 0.48200 Alpha virt. eigenvalues -- 0.49720 0.55578 0.56888 0.58180 0.59542 Alpha virt. eigenvalues -- 0.62270 0.64067 0.67311 0.69921 0.72174 Alpha virt. eigenvalues -- 0.77356 0.80507 0.83941 0.85498 0.90748 Alpha virt. eigenvalues -- 0.93655 0.98137 0.98716 1.03582 1.05195 Alpha virt. eigenvalues -- 1.10964 1.19878 1.21813 1.26420 1.27714 Alpha virt. eigenvalues -- 1.33274 1.39553 1.47134 1.48702 1.51392 Alpha virt. eigenvalues -- 1.53328 1.56513 1.60223 1.68880 1.71029 Alpha virt. eigenvalues -- 1.71812 1.74765 1.77762 1.89428 1.96676 Alpha virt. eigenvalues -- 2.03345 2.04465 2.05931 2.07474 2.15720 Alpha virt. eigenvalues -- 2.19876 2.21479 2.22516 2.24429 2.27652 Alpha virt. eigenvalues -- 2.28393 2.31483 2.34542 2.38126 2.39594 Alpha virt. eigenvalues -- 2.48402 2.49181 2.60255 2.67679 2.70849 Alpha virt. eigenvalues -- 2.75578 2.76700 2.80957 2.95644 3.12540 Alpha virt. eigenvalues -- 3.22549 3.24907 3.25379 3.34400 3.42236 Alpha virt. eigenvalues -- 3.43746 3.47006 3.49462 3.54526 3.56947 Alpha virt. eigenvalues -- 3.73290 3.89629 4.18087 4.21098 4.43560 Alpha virt. eigenvalues -- 4.99897 5.36321 5.77762 6.86578 6.97508 Alpha virt. eigenvalues -- 7.00583 7.13459 7.31054 7.91207 17.32884 Alpha virt. eigenvalues -- 17.37624 17.56721 23.86867 23.92372 49.93168 Alpha virt. eigenvalues -- 189.06824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017225 0.032251 0.094969 -0.006353 -0.005928 -0.026253 2 C 0.032251 5.427416 0.031731 -0.010142 0.370691 0.402577 3 S 0.094969 0.031731 15.850505 0.277963 -0.045999 -0.039035 4 H -0.006353 -0.010142 0.277963 0.656587 -0.007167 0.005318 5 H -0.005928 0.370691 -0.045999 -0.007167 0.576040 -0.030309 6 H -0.026253 0.402577 -0.039035 0.005318 -0.030309 0.547279 7 O 0.230930 -0.126333 0.017949 0.000035 0.004085 0.005094 8 H -0.005748 0.012700 -0.002720 -0.000026 -0.000354 -0.000522 9 H 0.411586 -0.026660 -0.002030 -0.001073 0.007121 -0.009624 10 H 0.462502 -0.070404 -0.013509 0.003697 -0.009285 0.007804 7 8 9 10 1 C 0.230930 -0.005748 0.411586 0.462502 2 C -0.126333 0.012700 -0.026660 -0.070404 3 S 0.017949 -0.002720 -0.002030 -0.013509 4 H 0.000035 -0.000026 -0.001073 0.003697 5 H 0.004085 -0.000354 0.007121 -0.009285 6 H 0.005094 -0.000522 -0.009624 0.007804 7 O 8.145450 0.241914 -0.042964 -0.045503 8 H 0.241914 0.503229 -0.007858 -0.005358 9 H -0.042964 -0.007858 0.608983 -0.058407 10 H -0.045503 -0.005358 -0.058407 0.624575 Mulliken charges: 1 1 C -0.205182 2 C -0.043828 3 S -0.169824 4 H 0.081162 5 H 0.141105 6 H 0.137671 7 O -0.430657 8 H 0.264741 9 H 0.120925 10 H 0.103887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019630 2 C 0.234948 3 S -0.088663 7 O -0.165915 APT charges: 1 1 C 0.501204 2 C 0.135037 3 S -0.102086 4 H 0.015344 5 H -0.025465 6 H 0.001002 7 O -0.655629 8 H 0.245044 9 H -0.050246 10 H -0.064205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386753 2 C 0.110574 3 S -0.086742 7 O -0.410585 Electronic spatial extent (au): = 521.7022 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1433 Y= -1.4644 Z= 0.4902 Tot= 1.9214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2435 YY= -32.9254 ZZ= -32.2427 XY= -3.4879 XZ= -2.1094 YZ= -1.5172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1063 YY= 0.2118 ZZ= 0.8945 XY= -3.4879 XZ= -2.1094 YZ= -1.5172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5057 YYY= 0.8629 ZZZ= 1.2041 XYY= 4.9241 XXY= -17.0459 XXZ= 0.2697 XZZ= 1.2032 YZZ= 0.0199 YYZ= 0.8008 XYZ= 3.1704 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5241 YYYY= -89.7097 ZZZZ= -56.5315 XXXY= -24.0975 XXXZ= -10.1009 YYYX= -1.5836 YYYZ= -2.7941 ZZZX= -2.9760 ZZZY= -2.2338 XXYY= -105.3387 XXZZ= -102.5166 YYZZ= -22.2405 XXYZ= -4.6582 YYXZ= -1.5534 ZZXY= -0.5208 N-N= 1.625295263937D+02 E-N=-1.635042630860D+03 KE= 5.521082722087D+02 Exact polarizability: 62.677 1.588 47.053 -0.616 0.285 43.385 Approx polarizability: 79.722 4.736 68.616 -0.735 -1.722 65.727 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 0.000029589 -0.000169613 -0.000033397 2 6 0.000597379 0.000384855 -0.000156325 3 16 -0.000694683 -0.000315403 -0.000047294 4 1 0.000127863 0.000038988 0.000024046 5 1 0.000024477 -0.000092026 0.000057352 6 1 0.000109164 0.000114497 0.000073285 7 8 -0.000198210 0.000034071 0.000024457 8 1 0.000014182 0.000032419 0.000000096 9 1 0.000013939 -0.000060319 0.000022500 10 1 -0.000023700 0.000032531 0.000035280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694683 RMS 0.000204546 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5281059793 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000020 -0.000029 0.000145 Rot= 1.000000 -0.000046 0.000004 -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) = -553.313179147 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 0.29856172D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 1.95D+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= 5.33D+00 5.62D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.38D-02 5.06D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.20D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.60D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.51D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.03 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 -- -88.84952 -19.13535 -10.22993 -10.20702 -7.93584 Alpha occ. eigenvalues -- -5.89974 -5.89626 -5.88961 -1.03467 -0.80566 Alpha occ. eigenvalues -- -0.70364 -0.61376 -0.52933 -0.49387 -0.43576 Alpha occ. eigenvalues -- -0.42157 -0.38503 -0.35747 -0.33856 -0.29192 Alpha occ. eigenvalues -- -0.24817 Alpha virt. eigenvalues -- -0.01240 0.00037 0.01453 0.03110 0.03901 Alpha virt. eigenvalues -- 0.05362 0.06731 0.06901 0.07585 0.08311 Alpha virt. eigenvalues -- 0.09723 0.10737 0.12936 0.13664 0.16176 Alpha virt. eigenvalues -- 0.16845 0.17500 0.18614 0.20528 0.21893 Alpha virt. eigenvalues -- 0.23737 0.24595 0.26597 0.29214 0.31322 Alpha virt. eigenvalues -- 0.32705 0.34103 0.34260 0.35401 0.38350 Alpha virt. eigenvalues -- 0.39471 0.40073 0.43755 0.46003 0.48219 Alpha virt. eigenvalues -- 0.49725 0.55579 0.56934 0.58137 0.59539 Alpha virt. eigenvalues -- 0.62282 0.64059 0.67311 0.69927 0.72195 Alpha virt. eigenvalues -- 0.77326 0.80521 0.83926 0.85492 0.90793 Alpha virt. eigenvalues -- 0.93573 0.98127 0.98707 1.03585 1.05192 Alpha virt. eigenvalues -- 1.10972 1.19883 1.21814 1.26424 1.27710 Alpha virt. eigenvalues -- 1.33273 1.39553 1.47110 1.48714 1.51412 Alpha virt. eigenvalues -- 1.53344 1.56500 1.60261 1.68894 1.71019 Alpha virt. eigenvalues -- 1.71823 1.74722 1.77816 1.89421 1.96658 Alpha virt. eigenvalues -- 2.03292 2.04583 2.05819 2.07493 2.15738 Alpha virt. eigenvalues -- 2.19830 2.21464 2.22509 2.24409 2.27661 Alpha virt. eigenvalues -- 2.28368 2.31517 2.34542 2.38080 2.39600 Alpha virt. eigenvalues -- 2.48390 2.49298 2.60260 2.67625 2.70878 Alpha virt. eigenvalues -- 2.75576 2.76630 2.80996 2.95645 3.12500 Alpha virt. eigenvalues -- 3.22663 3.24807 3.25381 3.34400 3.42228 Alpha virt. eigenvalues -- 3.43748 3.47032 3.49429 3.54527 3.56977 Alpha virt. eigenvalues -- 3.73294 3.89630 4.18088 4.21096 4.43562 Alpha virt. eigenvalues -- 4.99898 5.36315 5.77755 6.86578 6.97501 Alpha virt. eigenvalues -- 7.00586 7.13461 7.31053 7.91206 17.32885 Alpha virt. eigenvalues -- 17.37635 17.56697 23.86874 23.92359 49.93169 Alpha virt. eigenvalues -- 189.06820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017989 0.030575 0.095513 -0.006444 -0.006304 -0.025631 2 C 0.030575 5.431131 0.030231 -0.009864 0.371120 0.401762 3 S 0.095513 0.030231 15.850950 0.277943 -0.046183 -0.038593 4 H -0.006444 -0.009864 0.277943 0.656606 -0.007341 0.005313 5 H -0.006304 0.371120 -0.046183 -0.007341 0.576107 -0.030205 6 H -0.025631 0.401762 -0.038593 0.005313 -0.030205 0.546884 7 O 0.231025 -0.126480 0.017948 0.000032 0.004069 0.005143 8 H -0.005701 0.012661 -0.002717 -0.000026 -0.000353 -0.000521 9 H 0.411535 -0.026606 -0.001951 -0.001080 0.007137 -0.009410 10 H 0.462773 -0.070673 -0.013529 0.003707 -0.009477 0.007787 7 8 9 10 1 C 0.231025 -0.005701 0.411535 0.462773 2 C -0.126480 0.012661 -0.026606 -0.070673 3 S 0.017948 -0.002717 -0.001951 -0.013529 4 H 0.000032 -0.000026 -0.001080 0.003707 5 H 0.004069 -0.000353 0.007137 -0.009477 6 H 0.005143 -0.000521 -0.009410 0.007787 7 O 8.145446 0.241912 -0.042832 -0.045615 8 H 0.241912 0.503223 -0.007875 -0.005337 9 H -0.042832 -0.007875 0.608690 -0.058435 10 H -0.045615 -0.005337 -0.058435 0.624971 Mulliken charges: 1 1 C -0.205330 2 C -0.043857 3 S -0.169612 4 H 0.081155 5 H 0.141432 6 H 0.137471 7 O -0.430648 8 H 0.264734 9 H 0.120827 10 H 0.103827 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019324 2 C 0.235046 3 S -0.088456 7 O -0.165913 APT charges: 1 1 C 0.501116 2 C 0.135375 3 S -0.102410 4 H 0.015594 5 H -0.025720 6 H 0.001095 7 O -0.655588 8 H 0.245034 9 H -0.050189 10 H -0.064307 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386620 2 C 0.110750 3 S -0.086816 7 O -0.410554 Electronic spatial extent (au): = 521.6821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1447 Y= -1.4627 Z= 0.4908 Tot= 1.9211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2503 YY= -32.9293 ZZ= -32.2381 XY= -3.4959 XZ= -2.1066 YZ= -1.5194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1111 YY= 0.2099 ZZ= 0.9011 XY= -3.4959 XZ= -2.1066 YZ= -1.5194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5245 YYY= 0.8756 ZZZ= 1.2100 XYY= 4.9283 XXY= -17.0164 XXZ= 0.2344 XZZ= 1.1961 YZZ= 0.0126 YYZ= 0.7674 XYZ= 3.1723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5280 YYYY= -89.7064 ZZZZ= -56.5189 XXXY= -24.1444 XXXZ= -10.0651 YYYX= -1.5769 YYYZ= -2.8127 ZZZX= -2.9702 ZZZY= -2.2242 XXYY= -105.3580 XXZZ= -102.5099 YYZZ= -22.2489 XXYZ= -4.6458 YYXZ= -1.5639 ZZXY= -0.5286 N-N= 1.625281059793D+02 E-N=-1.635040015921D+03 KE= 5.521083183735D+02 Exact polarizability: 62.675 1.577 47.046 -0.613 0.290 43.381 Approx polarizability: 79.726 4.712 68.601 -0.725 -1.723 65.735 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 0.000028806 -0.000144361 0.000091859 2 6 0.000637029 0.000385788 0.000366910 3 16 -0.000499563 -0.000318378 -0.000124253 4 1 -0.000088216 -0.000033981 -0.000018086 5 1 0.000089069 0.000171422 -0.000060798 6 1 0.000042084 -0.000115377 -0.000092235 7 8 -0.000203825 0.000023938 -0.000062885 8 1 0.000013328 0.000028840 0.000008737 9 1 -0.000047990 0.000094697 -0.000043113 10 1 0.000029277 -0.000092588 -0.000066136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637029 RMS 0.000202789 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4660030139 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000020 0.000029 -0.000145 Rot= 1.000000 0.000046 -0.000004 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) = -553.313179149 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 0.29885813D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.99D+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= 5.38D+00 5.67D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-02 5.09D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.60D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.08 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 -- -88.84953 -19.13536 -10.22994 -10.20725 -7.93580 Alpha occ. eigenvalues -- -5.89970 -5.89622 -5.88957 -1.03481 -0.80507 Alpha occ. eigenvalues -- -0.70357 -0.61388 -0.52950 -0.49379 -0.43563 Alpha occ. eigenvalues -- -0.42147 -0.38469 -0.35754 -0.33835 -0.29198 Alpha occ. eigenvalues -- -0.24823 Alpha virt. eigenvalues -- -0.01243 0.00045 0.01434 0.03109 0.03902 Alpha virt. eigenvalues -- 0.05360 0.06735 0.06891 0.07584 0.08305 Alpha virt. eigenvalues -- 0.09682 0.10728 0.12923 0.13669 0.16209 Alpha virt. eigenvalues -- 0.16831 0.17490 0.18613 0.20527 0.21905 Alpha virt. eigenvalues -- 0.23735 0.24609 0.26587 0.29209 0.31355 Alpha virt. eigenvalues -- 0.32689 0.34070 0.34267 0.35368 0.38378 Alpha virt. eigenvalues -- 0.39460 0.40095 0.43765 0.45984 0.48232 Alpha virt. eigenvalues -- 0.49722 0.55567 0.56874 0.58169 0.59560 Alpha virt. eigenvalues -- 0.62277 0.64090 0.67317 0.69905 0.72165 Alpha virt. eigenvalues -- 0.77242 0.80407 0.83897 0.85501 0.90700 Alpha virt. eigenvalues -- 0.93675 0.98154 0.98711 1.03616 1.05174 Alpha virt. eigenvalues -- 1.11008 1.19886 1.21813 1.26409 1.27682 Alpha virt. eigenvalues -- 1.33267 1.39512 1.47132 1.48655 1.51380 Alpha virt. eigenvalues -- 1.53313 1.56492 1.60150 1.68820 1.71039 Alpha virt. eigenvalues -- 1.71790 1.74780 1.77739 1.89448 1.96657 Alpha virt. eigenvalues -- 2.03332 2.04377 2.05905 2.07475 2.15732 Alpha virt. eigenvalues -- 2.19875 2.21453 2.22529 2.24420 2.27618 Alpha virt. eigenvalues -- 2.28366 2.31482 2.34544 2.38136 2.39584 Alpha virt. eigenvalues -- 2.48345 2.49153 2.60234 2.67690 2.70835 Alpha virt. eigenvalues -- 2.75572 2.76720 2.80977 2.95633 3.12488 Alpha virt. eigenvalues -- 3.22342 3.24861 3.25302 3.34386 3.42242 Alpha virt. eigenvalues -- 3.43710 3.46947 3.49593 3.54488 3.56961 Alpha virt. eigenvalues -- 3.73359 3.89636 4.18086 4.21093 4.43643 Alpha virt. eigenvalues -- 4.99902 5.36319 5.77849 6.86587 6.97485 Alpha virt. eigenvalues -- 7.00563 7.13561 7.31036 7.91084 17.32868 Alpha virt. eigenvalues -- 17.37607 17.56678 23.86874 23.92386 49.93174 Alpha virt. eigenvalues -- 189.06690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015063 0.034804 0.094757 -0.006326 -0.006447 -0.026549 2 C 0.034804 5.424385 0.033043 -0.010102 0.371271 0.402952 3 S 0.094757 0.033043 15.848241 0.277994 -0.045495 -0.038635 4 H -0.006326 -0.010102 0.277994 0.656434 -0.007092 0.005261 5 H -0.006447 0.371271 -0.045495 -0.007092 0.575313 -0.030329 6 H -0.026549 0.402952 -0.038635 0.005261 -0.030329 0.546871 7 O 0.230831 -0.126993 0.018011 0.000035 0.004073 0.005075 8 H -0.005648 0.012683 -0.002712 -0.000026 -0.000359 -0.000524 9 H 0.411591 -0.026607 -0.002127 -0.001066 0.007099 -0.009628 10 H 0.462300 -0.070108 -0.013514 0.003664 -0.009224 0.007775 7 8 9 10 1 C 0.230831 -0.005648 0.411591 0.462300 2 C -0.126993 0.012683 -0.026607 -0.070108 3 S 0.018011 -0.002712 -0.002127 -0.013514 4 H 0.000035 -0.000026 -0.001066 0.003664 5 H 0.004073 -0.000359 0.007099 -0.009224 6 H 0.005075 -0.000524 -0.009628 0.007775 7 O 8.146107 0.241769 -0.042959 -0.045381 8 H 0.241769 0.503299 -0.007847 -0.005356 9 H -0.042959 -0.007847 0.608925 -0.058408 10 H -0.045381 -0.005356 -0.058408 0.624304 Mulliken charges: 1 1 C -0.204377 2 C -0.045328 3 S -0.169565 4 H 0.081224 5 H 0.141189 6 H 0.137730 7 O -0.430568 8 H 0.264720 9 H 0.121027 10 H 0.103949 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020599 2 C 0.233591 3 S -0.088342 7 O -0.165849 APT charges: 1 1 C 0.501014 2 C 0.137077 3 S -0.103904 4 H 0.015559 5 H -0.025367 6 H 0.000843 7 O -0.655886 8 H 0.244907 9 H -0.050174 10 H -0.064069 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386771 2 C 0.112552 3 S -0.088345 7 O -0.410979 Electronic spatial extent (au): = 521.8883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1535 Y= -1.4632 Z= 0.4897 Tot= 1.9265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2358 YY= -32.9262 ZZ= -32.2418 XY= -3.4762 XZ= -2.1024 YZ= -1.5180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1012 YY= 0.2084 ZZ= 0.8928 XY= -3.4762 XZ= -2.1024 YZ= -1.5180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5915 YYY= 0.8561 ZZZ= 1.2008 XYY= 4.9260 XXY= -17.0299 XXZ= 0.2573 XZZ= 1.2061 YZZ= 0.0191 YYZ= 0.8069 XYZ= 3.1677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5339 YYYY= -89.8135 ZZZZ= -56.5350 XXXY= -24.0898 XXXZ= -10.0598 YYYX= -1.6404 YYYZ= -2.8030 ZZZX= -2.9818 ZZZY= -2.2419 XXYY= -105.4120 XXZZ= -102.5415 YYZZ= -22.2543 XXYZ= -4.6685 YYXZ= -1.5538 ZZXY= -0.5364 N-N= 1.624660030139D+02 E-N=-1.634914108820D+03 KE= 5.521044841897D+02 Exact polarizability: 62.770 1.610 47.073 -0.605 0.294 43.392 Approx polarizability: 79.897 4.794 68.650 -0.700 -1.707 65.741 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 -0.000028265 0.000140614 -0.000093149 2 6 -0.000631288 -0.000373135 -0.000367779 3 16 0.000493528 0.000314349 0.000124653 4 1 0.000088049 0.000032976 0.000017512 5 1 -0.000089364 -0.000175136 0.000053461 6 1 -0.000044154 0.000109158 0.000101845 7 8 0.000204821 -0.000023741 0.000062311 8 1 -0.000013773 -0.000026962 -0.000009211 9 1 0.000048556 -0.000092782 0.000047363 10 1 -0.000028110 0.000094661 0.000062995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631288 RMS 0.000200783 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5006728846 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000153 0.000034 -0.000052 Rot= 1.000000 -0.000037 -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) = -553.313177873 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29877812D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.96D+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= 5.36D+00 5.60D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.27D-07 9.95D-05. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84956 -19.13534 -10.22996 -10.20705 -7.93586 Alpha occ. eigenvalues -- -5.89976 -5.89629 -5.88963 -1.03464 -0.80544 Alpha occ. eigenvalues -- -0.70359 -0.61375 -0.52928 -0.49378 -0.43568 Alpha occ. eigenvalues -- -0.42139 -0.38481 -0.35750 -0.33872 -0.29193 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01248 0.00037 0.01442 0.03106 0.03897 Alpha virt. eigenvalues -- 0.05366 0.06730 0.06896 0.07588 0.08306 Alpha virt. eigenvalues -- 0.09719 0.10735 0.12940 0.13664 0.16193 Alpha virt. eigenvalues -- 0.16829 0.17507 0.18605 0.20524 0.21901 Alpha virt. eigenvalues -- 0.23721 0.24603 0.26599 0.29214 0.31323 Alpha virt. eigenvalues -- 0.32705 0.34100 0.34261 0.35390 0.38336 Alpha virt. eigenvalues -- 0.39476 0.40078 0.43742 0.45984 0.48226 Alpha virt. eigenvalues -- 0.49726 0.55566 0.56886 0.58169 0.59556 Alpha virt. eigenvalues -- 0.62297 0.64084 0.67310 0.69928 0.72189 Alpha virt. eigenvalues -- 0.77274 0.80481 0.83910 0.85506 0.90727 Alpha virt. eigenvalues -- 0.93562 0.98166 0.98712 1.03606 1.05199 Alpha virt. eigenvalues -- 1.10973 1.19890 1.21818 1.26408 1.27698 Alpha virt. eigenvalues -- 1.33257 1.39503 1.47095 1.48716 1.51433 Alpha virt. eigenvalues -- 1.53300 1.56489 1.60256 1.68863 1.71058 Alpha virt. eigenvalues -- 1.71801 1.74776 1.77762 1.89430 1.96659 Alpha virt. eigenvalues -- 2.03290 2.04428 2.05880 2.07445 2.15751 Alpha virt. eigenvalues -- 2.19819 2.21447 2.22496 2.24384 2.27655 Alpha virt. eigenvalues -- 2.28329 2.31503 2.34551 2.38091 2.39587 Alpha virt. eigenvalues -- 2.48422 2.49199 2.60246 2.67625 2.70819 Alpha virt. eigenvalues -- 2.75634 2.76629 2.81029 2.95655 3.12446 Alpha virt. eigenvalues -- 3.22497 3.24852 3.25381 3.34413 3.42216 Alpha virt. eigenvalues -- 3.43761 3.46950 3.49508 3.54517 3.56998 Alpha virt. eigenvalues -- 3.73330 3.89640 4.18082 4.21104 4.43510 Alpha virt. eigenvalues -- 4.99899 5.36292 5.77759 6.86576 6.97504 Alpha virt. eigenvalues -- 7.00560 7.13484 7.31050 7.91173 17.32880 Alpha virt. eigenvalues -- 17.37632 17.56683 23.86860 23.92355 49.93171 Alpha virt. eigenvalues -- 189.06781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016333 0.033569 0.094821 -0.006336 -0.006602 -0.026358 2 C 0.033569 5.426838 0.032259 -0.010650 0.371620 0.402537 3 S 0.094821 0.032259 15.848337 0.278465 -0.046130 -0.038412 4 H -0.006336 -0.010650 0.278465 0.656691 -0.007266 0.005322 5 H -0.006602 0.371620 -0.046130 -0.007266 0.575709 -0.030278 6 H -0.026358 0.402537 -0.038412 0.005322 -0.030278 0.546812 7 O 0.231142 -0.126780 0.017941 0.000031 0.004108 0.005074 8 H -0.005666 0.012659 -0.002718 -0.000026 -0.000362 -0.000522 9 H 0.411348 -0.026610 -0.001985 -0.001077 0.007122 -0.009582 10 H 0.462266 -0.069999 -0.013523 0.003707 -0.009263 0.007755 7 8 9 10 1 C 0.231142 -0.005666 0.411348 0.462266 2 C -0.126780 0.012659 -0.026610 -0.069999 3 S 0.017941 -0.002718 -0.001985 -0.013523 4 H 0.000031 -0.000026 -0.001077 0.003707 5 H 0.004108 -0.000362 0.007122 -0.009263 6 H 0.005074 -0.000522 -0.009582 0.007755 7 O 8.145696 0.241831 -0.043009 -0.045347 8 H 0.241831 0.503307 -0.007875 -0.005343 9 H -0.043009 -0.007875 0.609119 -0.058400 10 H -0.045347 -0.005343 -0.058400 0.624244 Mulliken charges: 1 1 C -0.204515 2 C -0.045443 3 S -0.169055 4 H 0.081138 5 H 0.141341 6 H 0.137652 7 O -0.430685 8 H 0.264716 9 H 0.120949 10 H 0.103903 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020336 2 C 0.233550 3 S -0.087917 7 O -0.165969 APT charges: 1 1 C 0.501020 2 C 0.136003 3 S -0.102981 4 H 0.015773 5 H -0.025703 6 H 0.000969 7 O -0.655644 8 H 0.244944 9 H -0.050332 10 H -0.064049 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386639 2 C 0.111269 3 S -0.087208 7 O -0.410701 Electronic spatial extent (au): = 521.7520 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1469 Y= -1.4621 Z= 0.4885 Tot= 1.9214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2495 YY= -32.9313 ZZ= -32.2357 XY= -3.4981 XZ= -2.0942 YZ= -1.5209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1106 YY= 0.2075 ZZ= 0.9031 XY= -3.4981 XZ= -2.0942 YZ= -1.5209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5482 YYY= 0.8615 ZZZ= 1.2010 XYY= 4.9322 XXY= -16.9978 XXZ= 0.2143 XZZ= 1.1888 YZZ= 0.0192 YYZ= 0.7976 XYZ= 3.1537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5286 YYYY= -89.7513 ZZZZ= -56.5171 XXXY= -24.1682 XXXZ= -9.9710 YYYX= -1.5931 YYYZ= -2.8127 ZZZX= -2.9764 ZZZY= -2.2347 XXYY= -105.3877 XXZZ= -102.5228 YYZZ= -22.2566 XXYZ= -4.6500 YYXZ= -1.5479 ZZXY= -0.5324 N-N= 1.625006728846D+02 E-N=-1.634984426175D+03 KE= 5.521063486107D+02 Exact polarizability: 62.710 1.576 47.047 -0.598 0.297 43.383 Approx polarizability: 79.794 4.711 68.599 -0.678 -1.709 65.752 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 0.000008585 0.000147854 -0.000379234 2 6 0.000406230 0.000150745 -0.000101352 3 16 0.000138427 -0.000160927 0.000218709 4 1 -0.000359704 -0.000114929 -0.000065869 5 1 0.000160263 -0.000054958 0.000015671 6 1 -0.000142987 0.000071613 0.000025284 7 8 -0.000171743 -0.000057883 0.000137390 8 1 -0.000004508 0.000006544 -0.000004906 9 1 0.000038854 -0.000153051 0.000060284 10 1 -0.000073418 0.000164992 0.000094024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406230 RMS 0.000161306 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4933025384 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000153 -0.000034 0.000052 Rot= 1.000000 0.000037 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) = -553.313177880 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29860486D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.98D+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= 5.35D+00 5.69D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.18D-07 1.05D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.52D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.07 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 -- -88.84948 -19.13538 -10.22990 -10.20721 -7.93577 Alpha occ. eigenvalues -- -5.89968 -5.89619 -5.88955 -1.03484 -0.80529 Alpha occ. eigenvalues -- -0.70362 -0.61389 -0.52955 -0.49388 -0.43571 Alpha occ. eigenvalues -- -0.42165 -0.38490 -0.35751 -0.33819 -0.29196 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01234 0.00045 0.01444 0.03112 0.03906 Alpha virt. eigenvalues -- 0.05355 0.06735 0.06897 0.07582 0.08311 Alpha virt. eigenvalues -- 0.09687 0.10730 0.12919 0.13669 0.16192 Alpha virt. eigenvalues -- 0.16847 0.17483 0.18622 0.20530 0.21898 Alpha virt. eigenvalues -- 0.23751 0.24601 0.26585 0.29208 0.31354 Alpha virt. eigenvalues -- 0.32689 0.34074 0.34265 0.35379 0.38392 Alpha virt. eigenvalues -- 0.39455 0.40089 0.43778 0.46003 0.48226 Alpha virt. eigenvalues -- 0.49721 0.55580 0.56923 0.58136 0.59543 Alpha virt. eigenvalues -- 0.62262 0.64065 0.67319 0.69903 0.72170 Alpha virt. eigenvalues -- 0.77294 0.80446 0.83914 0.85486 0.90765 Alpha virt. eigenvalues -- 0.93684 0.98116 0.98706 1.03596 1.05168 Alpha virt. eigenvalues -- 1.11007 1.19879 1.21808 1.26426 1.27692 Alpha virt. eigenvalues -- 1.33282 1.39561 1.47146 1.48651 1.51364 Alpha virt. eigenvalues -- 1.53357 1.56505 1.60154 1.68849 1.71000 Alpha virt. eigenvalues -- 1.71814 1.74727 1.77792 1.89439 1.96654 Alpha virt. eigenvalues -- 2.03331 2.04534 2.05844 2.07524 2.15720 Alpha virt. eigenvalues -- 2.19885 2.21469 2.22542 2.24444 2.27624 Alpha virt. eigenvalues -- 2.28404 2.31496 2.34532 2.38124 2.39600 Alpha virt. eigenvalues -- 2.48313 2.49250 2.60249 2.67690 2.70895 Alpha virt. eigenvalues -- 2.75513 2.76722 2.80945 2.95623 3.12541 Alpha virt. eigenvalues -- 3.22504 3.24806 3.25316 3.34376 3.42245 Alpha virt. eigenvalues -- 3.43700 3.47031 3.49516 3.54496 3.56941 Alpha virt. eigenvalues -- 3.73324 3.89627 4.18094 4.21084 4.43695 Alpha virt. eigenvalues -- 4.99900 5.36342 5.77845 6.86589 6.97481 Alpha virt. eigenvalues -- 7.00589 7.13538 7.31039 7.91116 17.32873 Alpha virt. eigenvalues -- 17.37608 17.56692 23.86889 23.92389 49.93173 Alpha virt. eigenvalues -- 189.06726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016717 0.031821 0.095449 -0.006435 -0.006151 -0.025822 2 C 0.031821 5.428672 0.031021 -0.009328 0.370771 0.402175 3 S 0.095449 0.031021 15.850841 0.277479 -0.045546 -0.038810 4 H -0.006435 -0.009328 0.277479 0.656341 -0.007166 0.005252 5 H -0.006151 0.370771 -0.045546 -0.007166 0.575711 -0.030258 6 H -0.025822 0.402175 -0.038810 0.005252 -0.030258 0.546946 7 O 0.230716 -0.126691 0.018019 0.000036 0.004034 0.005143 8 H -0.005683 0.012686 -0.002711 -0.000026 -0.000350 -0.000522 9 H 0.411773 -0.026599 -0.002094 -0.001069 0.007114 -0.009455 10 H 0.462809 -0.070790 -0.013516 0.003664 -0.009437 0.007806 7 8 9 10 1 C 0.230716 -0.005683 0.411773 0.462809 2 C -0.126691 0.012686 -0.026599 -0.070790 3 S 0.018019 -0.002711 -0.002094 -0.013516 4 H 0.000036 -0.000026 -0.001069 0.003664 5 H 0.004034 -0.000350 0.007114 -0.009437 6 H 0.005143 -0.000522 -0.009455 0.007806 7 O 8.145854 0.241851 -0.042783 -0.045649 8 H 0.241851 0.503214 -0.007846 -0.005350 9 H -0.042783 -0.007846 0.608494 -0.058442 10 H -0.045649 -0.005350 -0.058442 0.625031 Mulliken charges: 1 1 C -0.205192 2 C -0.043738 3 S -0.170132 4 H 0.081252 5 H 0.141277 6 H 0.137545 7 O -0.430531 8 H 0.264738 9 H 0.120907 10 H 0.103875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019589 2 C 0.235084 3 S -0.088880 7 O -0.165793 APT charges: 1 1 C 0.501108 2 C 0.136457 3 S -0.103344 4 H 0.015385 5 H -0.025383 6 H 0.000966 7 O -0.655830 8 H 0.244998 9 H -0.050029 10 H -0.064328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386751 2 C 0.112039 3 S -0.087959 7 O -0.410832 Electronic spatial extent (au): = 521.8185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1513 Y= -1.4638 Z= 0.4919 Tot= 1.9262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2364 YY= -32.9242 ZZ= -32.2442 XY= -3.4740 XZ= -2.1147 YZ= -1.5165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1015 YY= 0.2107 ZZ= 0.8907 XY= -3.4740 XZ= -2.1147 YZ= -1.5165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5674 YYY= 0.8702 ZZZ= 1.2096 XYY= 4.9222 XXY= -17.0486 XXZ= 0.2773 XZZ= 1.2137 YZZ= 0.0126 YYZ= 0.7766 XYZ= 3.1863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5317 YYYY= -89.7689 ZZZZ= -56.5371 XXXY= -24.0656 XXXZ= -10.1538 YYYX= -1.6244 YYYZ= -2.8030 ZZZX= -2.9753 ZZZY= -2.2311 XXYY= -105.3823 XXZZ= -102.5288 YYZZ= -22.2466 XXYZ= -4.6642 YYXZ= -1.5698 ZZXY= -0.5326 N-N= 1.624933025384D+02 E-N=-1.634969390154D+03 KE= 5.521064200345D+02 Exact polarizability: 62.736 1.612 47.072 -0.620 0.286 43.390 Approx polarizability: 79.830 4.794 68.652 -0.747 -1.720 65.725 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 -0.000008651 -0.000154667 0.000378931 2 6 -0.000403625 -0.000142477 0.000099515 3 16 -0.000140155 0.000151045 -0.000206059 4 1 0.000358275 0.000119688 0.000054614 5 1 -0.000160553 0.000053671 -0.000018764 6 1 0.000141354 -0.000074690 -0.000020297 7 8 0.000172202 0.000058574 -0.000137582 8 1 0.000004536 -0.000005147 0.000004425 9 1 -0.000038181 0.000155486 -0.000054932 10 1 0.000074799 -0.000161483 -0.000099851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403625 RMS 0.000160067 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4414364721 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= 1.02D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000028 0.000059 0.000017 Rot= 1.000000 0.000037 0.000001 -0.000023 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) = -553.313176269 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29701963D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.96D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.46D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.27D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.97D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.08 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 -- -88.84946 -19.13526 -10.23020 -10.20730 -7.93576 Alpha occ. eigenvalues -- -5.89967 -5.89618 -5.88954 -1.03431 -0.80511 Alpha occ. eigenvalues -- -0.70339 -0.61397 -0.52925 -0.49352 -0.43535 Alpha occ. eigenvalues -- -0.42157 -0.38489 -0.35736 -0.33834 -0.29197 Alpha occ. eigenvalues -- -0.24814 Alpha virt. eigenvalues -- -0.01233 0.00042 0.01445 0.03114 0.03903 Alpha virt. eigenvalues -- 0.05358 0.06732 0.06902 0.07586 0.08311 Alpha virt. eigenvalues -- 0.09706 0.10719 0.12928 0.13666 0.16190 Alpha virt. eigenvalues -- 0.16838 0.17491 0.18590 0.20498 0.21877 Alpha virt. eigenvalues -- 0.23731 0.24572 0.26568 0.29216 0.31344 Alpha virt. eigenvalues -- 0.32690 0.34068 0.34270 0.35385 0.38358 Alpha virt. eigenvalues -- 0.39474 0.40092 0.43759 0.45976 0.48237 Alpha virt. eigenvalues -- 0.49658 0.55547 0.56907 0.58155 0.59553 Alpha virt. eigenvalues -- 0.62275 0.64079 0.67317 0.69909 0.72178 Alpha virt. eigenvalues -- 0.77291 0.80471 0.83880 0.85502 0.90706 Alpha virt. eigenvalues -- 0.93675 0.98105 0.98690 1.03651 1.05183 Alpha virt. eigenvalues -- 1.11067 1.19848 1.21742 1.26375 1.27646 Alpha virt. eigenvalues -- 1.33242 1.39464 1.47124 1.48597 1.51401 Alpha virt. eigenvalues -- 1.53315 1.56461 1.60204 1.68824 1.71080 Alpha virt. eigenvalues -- 1.71785 1.74637 1.77733 1.89418 1.96598 Alpha virt. eigenvalues -- 2.03325 2.04504 2.05850 2.07499 2.15687 Alpha virt. eigenvalues -- 2.19834 2.21431 2.22496 2.24428 2.27678 Alpha virt. eigenvalues -- 2.28327 2.31488 2.34561 2.38131 2.39522 Alpha virt. eigenvalues -- 2.48327 2.49204 2.60158 2.67585 2.70834 Alpha virt. eigenvalues -- 2.75570 2.76642 2.80851 2.95613 3.12267 Alpha virt. eigenvalues -- 3.22380 3.24555 3.25474 3.34677 3.42312 Alpha virt. eigenvalues -- 3.43644 3.46888 3.49455 3.54474 3.56842 Alpha virt. eigenvalues -- 3.73258 3.89529 4.18001 4.21102 4.42956 Alpha virt. eigenvalues -- 4.99893 5.36072 5.77764 6.86588 6.97402 Alpha virt. eigenvalues -- 7.00521 7.13548 7.31032 7.91163 17.32881 Alpha virt. eigenvalues -- 17.37626 17.56696 23.86682 23.92299 49.93155 Alpha virt. eigenvalues -- 189.06776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012080 0.036527 0.094648 -0.006349 -0.006612 -0.026018 2 C 0.036527 5.423881 0.032066 -0.010082 0.371522 0.402400 3 S 0.094648 0.032066 15.849604 0.277987 -0.045715 -0.038652 4 H -0.006349 -0.010082 0.277987 0.656583 -0.007212 0.005293 5 H -0.006612 0.371522 -0.045715 -0.007212 0.575420 -0.030252 6 H -0.026018 0.402400 -0.038652 0.005293 -0.030252 0.546716 7 O 0.231221 -0.126823 0.017960 0.000035 0.004089 0.005093 8 H -0.005829 0.012767 -0.002702 -0.000026 -0.000364 -0.000523 9 H 0.411722 -0.026601 -0.002066 -0.001066 0.007027 -0.009388 10 H 0.462394 -0.070195 -0.013479 0.003667 -0.009241 0.007706 7 8 9 10 1 C 0.231221 -0.005829 0.411722 0.462394 2 C -0.126823 0.012767 -0.026601 -0.070195 3 S 0.017960 -0.002702 -0.002066 -0.013479 4 H 0.000035 -0.000026 -0.001066 0.003667 5 H 0.004089 -0.000364 0.007027 -0.009241 6 H 0.005093 -0.000523 -0.009388 0.007706 7 O 8.145900 0.241839 -0.042803 -0.045463 8 H 0.241839 0.503271 -0.007783 -0.005294 9 H -0.042803 -0.007783 0.608205 -0.058338 10 H -0.045463 -0.005294 -0.058338 0.624180 Mulliken charges: 1 1 C -0.203784 2 C -0.045460 3 S -0.169650 4 H 0.081171 5 H 0.141339 6 H 0.137626 7 O -0.431046 8 H 0.264647 9 H 0.121093 10 H 0.104064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021373 2 C 0.233505 3 S -0.088479 7 O -0.166399 APT charges: 1 1 C 0.501301 2 C 0.136421 3 S -0.103409 4 H 0.015551 5 H -0.025445 6 H 0.001026 7 O -0.656377 8 H 0.244905 9 H -0.049946 10 H -0.064027 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387328 2 C 0.112002 3 S -0.087857 7 O -0.411473 Electronic spatial extent (au): = 521.9816 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1525 Y= -1.4613 Z= 0.4901 Tot= 1.9246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2263 YY= -32.9245 ZZ= -32.2408 XY= -3.4804 XZ= -2.1020 YZ= -1.5161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0958 YY= 0.2060 ZZ= 0.8898 XY= -3.4804 XZ= -2.1020 YZ= -1.5161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7102 YYY= 0.8681 ZZZ= 1.2040 XYY= 4.9056 XXY= -17.0060 XXZ= 0.2443 XZZ= 1.1983 YZZ= 0.0134 YYZ= 0.7858 XYZ= 3.1689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.1588 YYYY= -89.8831 ZZZZ= -56.5284 XXXY= -23.9905 XXXZ= -10.0448 YYYX= -1.5660 YYYZ= -2.8139 ZZZX= -2.9746 ZZZY= -2.2387 XXYY= -105.4740 XXZZ= -102.5558 YYZZ= -22.2616 XXYZ= -4.6603 YYXZ= -1.5554 ZZXY= -0.5258 N-N= 1.624414364721D+02 E-N=-1.634864137942D+03 KE= 5.521004741144D+02 Exact polarizability: 62.763 1.584 47.081 -0.608 0.294 43.387 Approx polarizability: 79.850 4.743 68.660 -0.708 -1.711 65.734 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 -0.000218989 0.001337337 0.000300236 2 6 0.000910836 -0.001132757 -0.000256942 3 16 -0.000218639 -0.000009743 0.000055642 4 1 -0.000003456 -0.000002080 0.000001549 5 1 0.000029806 -0.000111024 -0.000008601 6 1 0.000148025 -0.000083980 -0.000002310 7 8 -0.000377782 -0.000006526 -0.000044978 8 1 -0.000233223 -0.000208625 -0.000027462 9 1 -0.000021439 0.000153677 0.000000786 10 1 -0.000015139 0.000063721 -0.000017921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337337 RMS 0.000386038 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5528079166 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= 1.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000028 -0.000059 -0.000017 Rot= 1.000000 -0.000037 -0.000001 0.000023 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) = -553.313176210 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.30032847D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.98D+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= 5.36D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.41D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.18D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.52D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.76D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.04 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 -- -88.84958 -19.13545 -10.22966 -10.20696 -7.93587 Alpha occ. eigenvalues -- -5.89977 -5.89630 -5.88964 -1.03517 -0.80562 Alpha occ. eigenvalues -- -0.70382 -0.61367 -0.52958 -0.49414 -0.43605 Alpha occ. eigenvalues -- -0.42147 -0.38483 -0.35765 -0.33857 -0.29192 Alpha occ. eigenvalues -- -0.24827 Alpha virt. eigenvalues -- -0.01249 0.00040 0.01441 0.03105 0.03900 Alpha virt. eigenvalues -- 0.05363 0.06733 0.06890 0.07583 0.08305 Alpha virt. eigenvalues -- 0.09699 0.10746 0.12931 0.13667 0.16194 Alpha virt. eigenvalues -- 0.16839 0.17498 0.18637 0.20557 0.21920 Alpha virt. eigenvalues -- 0.23741 0.24633 0.26618 0.29207 0.31334 Alpha virt. eigenvalues -- 0.32703 0.34105 0.34258 0.35384 0.38370 Alpha virt. eigenvalues -- 0.39455 0.40077 0.43761 0.46011 0.48215 Alpha virt. eigenvalues -- 0.49789 0.55597 0.56904 0.58151 0.59546 Alpha virt. eigenvalues -- 0.62284 0.64070 0.67312 0.69924 0.72182 Alpha virt. eigenvalues -- 0.77279 0.80456 0.83945 0.85490 0.90786 Alpha virt. eigenvalues -- 0.93572 0.98175 0.98728 1.03550 1.05183 Alpha virt. eigenvalues -- 1.10912 1.19921 1.21885 1.26461 1.27747 Alpha virt. eigenvalues -- 1.33298 1.39602 1.47117 1.48774 1.51392 Alpha virt. eigenvalues -- 1.53342 1.56533 1.60205 1.68891 1.70979 Alpha virt. eigenvalues -- 1.71828 1.74866 1.77820 1.89451 1.96716 Alpha virt. eigenvalues -- 2.03300 2.04455 2.05874 2.07469 2.15785 Alpha virt. eigenvalues -- 2.19871 2.21487 2.22543 2.24402 2.27602 Alpha virt. eigenvalues -- 2.28407 2.31513 2.34526 2.38089 2.39660 Alpha virt. eigenvalues -- 2.48410 2.49248 2.60338 2.67731 2.70879 Alpha virt. eigenvalues -- 2.75577 2.76708 2.81123 2.95661 3.12720 Alpha virt. eigenvalues -- 3.22619 3.25130 3.25203 3.34112 3.42157 Alpha virt. eigenvalues -- 3.43812 3.47094 3.49562 3.54542 3.57100 Alpha virt. eigenvalues -- 3.73396 3.89736 4.18176 4.21091 4.44250 Alpha virt. eigenvalues -- 4.99907 5.36562 5.77836 6.86577 6.97583 Alpha virt. eigenvalues -- 7.00627 7.13475 7.31057 7.91127 17.32872 Alpha virt. eigenvalues -- 17.37615 17.56679 23.87067 23.92454 49.93187 Alpha virt. eigenvalues -- 189.06732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021071 0.028753 0.095620 -0.006419 -0.006134 -0.026158 2 C 0.028753 5.431731 0.031214 -0.009888 0.370861 0.402312 3 S 0.095620 0.031214 15.849572 0.277950 -0.045960 -0.038572 4 H -0.006419 -0.009888 0.277950 0.656455 -0.007219 0.005280 5 H -0.006134 0.370861 -0.045960 -0.007219 0.576002 -0.030284 6 H -0.026158 0.402312 -0.038572 0.005280 -0.030284 0.547040 7 O 0.230637 -0.126655 0.017999 0.000032 0.004053 0.005126 8 H -0.005520 0.012576 -0.002727 -0.000025 -0.000348 -0.000521 9 H 0.411400 -0.026607 -0.002013 -0.001080 0.007210 -0.009650 10 H 0.462683 -0.070589 -0.013562 0.003704 -0.009459 0.007856 7 8 9 10 1 C 0.230637 -0.005520 0.411400 0.462683 2 C -0.126655 0.012576 -0.026607 -0.070589 3 S 0.017999 -0.002727 -0.002013 -0.013562 4 H 0.000032 -0.000025 -0.001080 0.003704 5 H 0.004053 -0.000348 0.007210 -0.009459 6 H 0.005126 -0.000521 -0.009650 0.007856 7 O 8.145659 0.241841 -0.042988 -0.045532 8 H 0.241841 0.503252 -0.007939 -0.005399 9 H -0.042988 -0.007939 0.609412 -0.058506 10 H -0.045532 -0.005399 -0.058506 0.625094 Mulliken charges: 1 1 C -0.205934 2 C -0.043710 3 S -0.169523 4 H 0.081208 5 H 0.141277 6 H 0.137572 7 O -0.430172 8 H 0.264810 9 H 0.120761 10 H 0.103711 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018538 2 C 0.235140 3 S -0.088315 7 O -0.165362 APT charges: 1 1 C 0.500828 2 C 0.136035 3 S -0.102906 4 H 0.015603 5 H -0.025645 6 H 0.000913 7 O -0.655092 8 H 0.245033 9 H -0.050418 10 H -0.064350 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386060 2 C 0.111302 3 S -0.087303 7 O -0.410059 Electronic spatial extent (au): = 521.5886 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1456 Y= -1.4646 Z= 0.4903 Tot= 1.9230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2597 YY= -32.9308 ZZ= -32.2390 XY= -3.4917 XZ= -2.1070 YZ= -1.5213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1165 YY= 0.2124 ZZ= 0.9042 XY= -3.4917 XZ= -2.1070 YZ= -1.5213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4055 YYY= 0.8636 ZZZ= 1.2068 XYY= 4.9487 XXY= -17.0400 XXZ= 0.2475 XZZ= 1.2039 YZZ= 0.0183 YYZ= 0.7885 XYZ= 3.1711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.9026 YYYY= -89.6369 ZZZZ= -56.5252 XXXY= -24.2422 XXXZ= -10.0800 YYYX= -1.6513 YYYZ= -2.8020 ZZZX= -2.9774 ZZZY= -2.2273 XXYY= -105.2961 XXZZ= -102.4956 YYZZ= -22.2414 XXYZ= -4.6540 YYXZ= -1.5623 ZZXY= -0.5391 N-N= 1.625528079166D+02 E-N=-1.635090302726D+03 KE= 5.521123948272D+02 Exact polarizability: 62.682 1.603 47.038 -0.610 0.290 43.386 Approx polarizability: 79.774 4.762 68.591 -0.718 -1.718 65.742 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 0.000232171 -0.001354049 -0.000302086 2 6 -0.000927751 0.001149595 0.000258927 3 16 0.000218809 0.000008452 -0.000055224 4 1 0.000003990 0.000000741 -0.000001241 5 1 -0.000030711 0.000111086 0.000009035 6 1 -0.000149387 0.000084437 0.000002778 7 8 0.000391095 -0.000002691 0.000043353 8 1 0.000223750 0.000220286 0.000028460 9 1 0.000022059 -0.000154139 -0.000001534 10 1 0.000015977 -0.000063718 0.000017533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354049 RMS 0.000391786 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4616852264 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000002 -0.000058 -0.000004 Rot= 1.000000 0.000020 -0.000004 0.000020 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) = -553.313175902 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 0.29887761D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.97D+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= 5.37D+00 5.66D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.47D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.53D-13 1.30D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.07 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 -- -88.84965 -19.13527 -10.23004 -10.20719 -7.93594 Alpha occ. eigenvalues -- -5.89984 -5.89636 -5.88971 -1.03366 -0.80563 Alpha occ. eigenvalues -- -0.70371 -0.61383 -0.52868 -0.49387 -0.43543 Alpha occ. eigenvalues -- -0.42146 -0.38479 -0.35770 -0.33864 -0.29205 Alpha occ. eigenvalues -- -0.24834 Alpha virt. eigenvalues -- -0.01242 0.00035 0.01438 0.03105 0.03897 Alpha virt. eigenvalues -- 0.05351 0.06734 0.06893 0.07580 0.08302 Alpha virt. eigenvalues -- 0.09695 0.10734 0.12929 0.13664 0.16187 Alpha virt. eigenvalues -- 0.16824 0.17467 0.18573 0.20469 0.21900 Alpha virt. eigenvalues -- 0.23745 0.24604 0.26597 0.29207 0.31332 Alpha virt. eigenvalues -- 0.32690 0.34079 0.34251 0.35367 0.38344 Alpha virt. eigenvalues -- 0.39454 0.40077 0.43754 0.45935 0.48211 Alpha virt. eigenvalues -- 0.49749 0.55570 0.56896 0.58120 0.59550 Alpha virt. eigenvalues -- 0.62276 0.64067 0.67288 0.69907 0.72171 Alpha virt. eigenvalues -- 0.77276 0.80428 0.83905 0.85499 0.90747 Alpha virt. eigenvalues -- 0.93630 0.98181 0.98744 1.03611 1.05218 Alpha virt. eigenvalues -- 1.10996 1.19864 1.21821 1.26406 1.27682 Alpha virt. eigenvalues -- 1.33208 1.39546 1.47107 1.48645 1.51366 Alpha virt. eigenvalues -- 1.53255 1.56430 1.60182 1.68859 1.71012 Alpha virt. eigenvalues -- 1.71780 1.74776 1.77749 1.89435 1.96637 Alpha virt. eigenvalues -- 2.03279 2.04414 2.05789 2.07482 2.15743 Alpha virt. eigenvalues -- 2.19834 2.21404 2.22331 2.24366 2.27617 Alpha virt. eigenvalues -- 2.28333 2.31506 2.34465 2.38042 2.39581 Alpha virt. eigenvalues -- 2.48363 2.49153 2.60230 2.67626 2.70843 Alpha virt. eigenvalues -- 2.75548 2.76705 2.81027 2.95623 3.12530 Alpha virt. eigenvalues -- 3.22463 3.24901 3.25203 3.34229 3.42235 Alpha virt. eigenvalues -- 3.43753 3.47032 3.49540 3.54485 3.56939 Alpha virt. eigenvalues -- 3.73229 3.89669 4.18123 4.21096 4.43846 Alpha virt. eigenvalues -- 4.99891 5.35966 5.77356 6.86529 6.97502 Alpha virt. eigenvalues -- 7.00471 7.13364 7.31083 7.91151 17.32862 Alpha virt. eigenvalues -- 17.37609 17.56676 23.86933 23.92142 49.93174 Alpha virt. eigenvalues -- 189.06764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017656 0.032538 0.095001 -0.006352 -0.006537 -0.026151 2 C 0.032538 5.427282 0.031537 -0.009987 0.371334 0.402429 3 S 0.095001 0.031537 15.849317 0.277931 -0.045633 -0.038543 4 H -0.006352 -0.009987 0.277931 0.656508 -0.007209 0.005281 5 H -0.006537 0.371334 -0.045633 -0.007209 0.575540 -0.030257 6 H -0.026151 0.402429 -0.038543 0.005281 -0.030257 0.546764 7 O 0.230816 -0.126427 0.018013 0.000033 0.004029 0.005060 8 H -0.005230 0.012449 -0.002722 -0.000026 -0.000349 -0.000518 9 H 0.411096 -0.026283 -0.002077 -0.001077 0.007118 -0.009540 10 H 0.462288 -0.070299 -0.013565 0.003689 -0.009374 0.007794 7 8 9 10 1 C 0.230816 -0.005230 0.411096 0.462288 2 C -0.126427 0.012449 -0.026283 -0.070299 3 S 0.018013 -0.002722 -0.002077 -0.013565 4 H 0.000033 -0.000026 -0.001077 0.003689 5 H 0.004029 -0.000349 0.007118 -0.009374 6 H 0.005060 -0.000518 -0.009540 0.007794 7 O 8.146147 0.241499 -0.042561 -0.045196 8 H 0.241499 0.503537 -0.007800 -0.005301 9 H -0.042561 -0.007800 0.607984 -0.058225 10 H -0.045196 -0.005301 -0.058225 0.623868 Mulliken charges: 1 1 C -0.205126 2 C -0.044574 3 S -0.169261 4 H 0.081207 5 H 0.141339 6 H 0.137681 7 O -0.431412 8 H 0.264461 9 H 0.121364 10 H 0.104320 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020558 2 C 0.234446 3 S -0.088054 7 O -0.166951 APT charges: 1 1 C 0.499400 2 C 0.136025 3 S -0.103122 4 H 0.015634 5 H -0.025274 6 H 0.001151 7 O -0.654932 8 H 0.244239 9 H -0.049544 10 H -0.063576 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386280 2 C 0.111902 3 S -0.087488 7 O -0.410693 Electronic spatial extent (au): = 521.8918 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1331 Y= -1.4690 Z= 0.4891 Tot= 1.9186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2894 YY= -32.9207 ZZ= -32.2367 XY= -3.4905 XZ= -2.1040 YZ= -1.5170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1404 YY= 0.2283 ZZ= 0.9122 XY= -3.4905 XZ= -2.1040 YZ= -1.5170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3786 YYY= 0.8590 ZZZ= 1.2031 XYY= 4.9283 XXY= -17.0375 XXZ= 0.2421 XZZ= 1.1901 YZZ= 0.0098 YYZ= 0.7871 XYZ= 3.1726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.0799 YYYY= -89.7424 ZZZZ= -56.5155 XXXY= -24.2102 XXXZ= -10.0720 YYYX= -1.6704 YYYZ= -2.8081 ZZZX= -2.9846 ZZZY= -2.2334 XXYY= -105.3995 XXZZ= -102.5672 YYZZ= -22.2409 XXYZ= -4.6513 YYXZ= -1.5608 ZZXY= -0.5527 N-N= 1.624616852264D+02 E-N=-1.634904240210D+03 KE= 5.521027831689D+02 Exact polarizability: 62.775 1.610 47.053 -0.604 0.292 43.387 Approx polarizability: 79.890 4.788 68.631 -0.700 -1.711 65.738 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 0.001766637 0.000516156 0.000162495 2 6 -0.000176632 0.000201685 -0.000058960 3 16 -0.000003714 0.000099274 0.000052466 4 1 -0.000004525 -0.000002923 -0.000001552 5 1 -0.000148581 0.000036664 -0.000000551 6 1 -0.000082309 0.000054222 0.000017433 7 8 -0.001577646 -0.001017084 -0.000167972 8 1 0.000010064 0.000063971 0.000009088 9 1 0.000113044 0.000046837 0.000005421 10 1 0.000103662 0.000001197 -0.000017868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766637 RMS 0.000487075 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5327613046 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= 1.02D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000002 0.000058 0.000004 Rot= 1.000000 -0.000020 0.000004 -0.000020 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) = -553.313175823 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 0.29864107D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.34D+00 5.63D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.40D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.04 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 -- -88.84940 -19.13544 -10.22981 -10.20708 -7.93569 Alpha occ. eigenvalues -- -5.89960 -5.89612 -5.88947 -1.03583 -0.80510 Alpha occ. eigenvalues -- -0.70350 -0.61381 -0.53015 -0.49379 -0.43597 Alpha occ. eigenvalues -- -0.42159 -0.38493 -0.35731 -0.33827 -0.29184 Alpha occ. eigenvalues -- -0.24807 Alpha virt. eigenvalues -- -0.01240 0.00047 0.01449 0.03114 0.03906 Alpha virt. eigenvalues -- 0.05371 0.06732 0.06899 0.07590 0.08314 Alpha virt. eigenvalues -- 0.09710 0.10731 0.12930 0.13669 0.16198 Alpha virt. eigenvalues -- 0.16851 0.17520 0.18653 0.20590 0.21899 Alpha virt. eigenvalues -- 0.23727 0.24601 0.26588 0.29216 0.31346 Alpha virt. eigenvalues -- 0.32703 0.34095 0.34275 0.35402 0.38384 Alpha virt. eigenvalues -- 0.39476 0.40091 0.43766 0.46054 0.48241 Alpha virt. eigenvalues -- 0.49698 0.55576 0.56914 0.58185 0.59549 Alpha virt. eigenvalues -- 0.62283 0.64082 0.67341 0.69926 0.72189 Alpha virt. eigenvalues -- 0.77293 0.80500 0.83921 0.85494 0.90745 Alpha virt. eigenvalues -- 0.93617 0.98099 0.98674 1.03590 1.05148 Alpha virt. eigenvalues -- 1.10985 1.19905 1.21805 1.26430 1.27709 Alpha virt. eigenvalues -- 1.33332 1.39520 1.47135 1.48725 1.51426 Alpha virt. eigenvalues -- 1.53404 1.56564 1.60226 1.68855 1.71049 Alpha virt. eigenvalues -- 1.71832 1.74726 1.77803 1.89435 1.96676 Alpha virt. eigenvalues -- 2.03345 2.04548 2.05935 2.07487 2.15729 Alpha virt. eigenvalues -- 2.19870 2.21505 2.22708 2.24470 2.27663 Alpha virt. eigenvalues -- 2.28403 2.31494 2.34621 2.38178 2.39602 Alpha virt. eigenvalues -- 2.48370 2.49303 2.60265 2.67689 2.70868 Alpha virt. eigenvalues -- 2.75599 2.76644 2.80946 2.95654 3.12457 Alpha virt. eigenvalues -- 3.22540 3.24773 3.25477 3.34559 3.42237 Alpha virt. eigenvalues -- 3.43703 3.46950 3.49477 3.54528 3.57005 Alpha virt. eigenvalues -- 3.73427 3.89597 4.18054 4.21096 4.43361 Alpha virt. eigenvalues -- 4.99909 5.36661 5.78259 6.86636 6.97484 Alpha virt. eigenvalues -- 7.00677 7.13658 7.31004 7.91139 17.32891 Alpha virt. eigenvalues -- 17.37633 17.56699 23.86817 23.92609 49.93169 Alpha virt. eigenvalues -- 189.06745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015423 0.032819 0.095272 -0.006416 -0.006213 -0.026027 2 C 0.032819 5.428253 0.031740 -0.009984 0.371054 0.402285 3 S 0.095272 0.031740 15.849858 0.278007 -0.046042 -0.038681 4 H -0.006416 -0.009984 0.278007 0.656530 -0.007221 0.005292 5 H -0.006213 0.371054 -0.046042 -0.007221 0.575880 -0.030278 6 H -0.026027 0.402285 -0.038681 0.005292 -0.030278 0.546990 7 O 0.231047 -0.127054 0.017946 0.000034 0.004114 0.005158 8 H -0.006122 0.012897 -0.002707 -0.000026 -0.000363 -0.000527 9 H 0.412030 -0.026927 -0.002001 -0.001070 0.007117 -0.009497 10 H 0.462790 -0.070486 -0.013477 0.003682 -0.009325 0.007768 7 8 9 10 1 C 0.231047 -0.006122 0.412030 0.462790 2 C -0.127054 0.012897 -0.026927 -0.070486 3 S 0.017946 -0.002707 -0.002001 -0.013477 4 H 0.000034 -0.000026 -0.001070 0.003682 5 H 0.004114 -0.000363 0.007117 -0.009325 6 H 0.005158 -0.000527 -0.009497 0.007768 7 O 8.145386 0.242184 -0.043233 -0.045802 8 H 0.242184 0.502985 -0.007923 -0.005393 9 H -0.043233 -0.007923 0.609638 -0.058621 10 H -0.045802 -0.005393 -0.058621 0.625412 Mulliken charges: 1 1 C -0.204604 2 C -0.044598 3 S -0.169915 4 H 0.081172 5 H 0.141278 6 H 0.137516 7 O -0.429781 8 H 0.264994 9 H 0.120486 10 H 0.103452 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019334 2 C 0.234197 3 S -0.088743 7 O -0.164787 APT charges: 1 1 C 0.502775 2 C 0.136413 3 S -0.103198 4 H 0.015521 5 H -0.025813 6 H 0.000788 7 O -0.656556 8 H 0.245703 9 H -0.050825 10 H -0.064807 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387142 2 C 0.111388 3 S -0.087677 7 O -0.410853 Electronic spatial extent (au): = 521.6783 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1651 Y= -1.4569 Z= 0.4913 Tot= 1.9291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1964 YY= -32.9348 ZZ= -32.2431 XY= -3.4815 XZ= -2.1050 YZ= -1.5204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0717 YY= 0.1900 ZZ= 0.8817 XY= -3.4815 XZ= -2.1050 YZ= -1.5204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7377 YYY= 0.8728 ZZZ= 1.2077 XYY= 4.9259 XXY= -17.0088 XXZ= 0.2497 XZZ= 1.2122 YZZ= 0.0219 YYZ= 0.7872 XYZ= 3.1674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.9811 YYYY= -89.7776 ZZZZ= -56.5382 XXXY= -24.0240 XXXZ= -10.0529 YYYX= -1.5468 YYYZ= -2.8077 ZZZX= -2.9674 ZZZY= -2.2326 XXYY= -105.3705 XXZZ= -102.4840 YYZZ= -22.2622 XXYZ= -4.6630 YYXZ= -1.5569 ZZXY= -0.5122 N-N= 1.625327613046D+02 E-N=-1.635050625285D+03 KE= 5.521101419410D+02 Exact polarizability: 62.671 1.577 47.066 -0.614 0.292 43.386 Approx polarizability: 79.736 4.718 68.620 -0.725 -1.718 65.737 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 -0.001798431 -0.000536516 -0.000165370 2 6 0.000174644 -0.000197985 0.000060341 3 16 0.000003249 -0.000100502 -0.000052200 4 1 0.000005030 0.000001634 0.000001847 5 1 0.000148206 -0.000037629 -0.000000141 6 1 0.000081435 -0.000054474 -0.000016908 7 8 0.001616012 0.001033684 0.000169961 8 1 -0.000012585 -0.000058871 -0.000009013 9 1 -0.000113957 -0.000047388 -0.000006730 10 1 -0.000103603 -0.000001953 0.000018213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798431 RMS 0.000496923 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5093082371 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000142 0.000018 0.000036 Rot= 1.000000 0.000239 -0.000024 0.000005 Ang= 0.03 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) = -553.313174972 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29817281D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.36D+00 5.61D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.29D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.68D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84961 -19.13535 -10.22985 -10.20705 -7.93590 Alpha occ. eigenvalues -- -5.89980 -5.89633 -5.88967 -1.03489 -0.80536 Alpha occ. eigenvalues -- -0.70361 -0.61373 -0.52945 -0.49385 -0.43566 Alpha occ. eigenvalues -- -0.42157 -0.38430 -0.35754 -0.33892 -0.29189 Alpha occ. eigenvalues -- -0.24829 Alpha virt. eigenvalues -- -0.01251 0.00042 0.01439 0.03107 0.03895 Alpha virt. eigenvalues -- 0.05368 0.06730 0.06891 0.07587 0.08310 Alpha virt. eigenvalues -- 0.09714 0.10729 0.12944 0.13680 0.16205 Alpha virt. eigenvalues -- 0.16850 0.17488 0.18617 0.20542 0.21890 Alpha virt. eigenvalues -- 0.23750 0.24598 0.26588 0.29215 0.31331 Alpha virt. eigenvalues -- 0.32699 0.34076 0.34264 0.35401 0.38359 Alpha virt. eigenvalues -- 0.39452 0.40082 0.43742 0.46023 0.48222 Alpha virt. eigenvalues -- 0.49733 0.55579 0.56906 0.58154 0.59558 Alpha virt. eigenvalues -- 0.62303 0.64085 0.67315 0.69909 0.72214 Alpha virt. eigenvalues -- 0.77241 0.80421 0.83935 0.85489 0.90775 Alpha virt. eigenvalues -- 0.93597 0.98151 0.98714 1.03592 1.05187 Alpha virt. eigenvalues -- 1.10950 1.19902 1.21826 1.26436 1.27699 Alpha virt. eigenvalues -- 1.33263 1.39500 1.47116 1.48701 1.51437 Alpha virt. eigenvalues -- 1.53397 1.56528 1.60245 1.68853 1.70988 Alpha virt. eigenvalues -- 1.71815 1.74792 1.77822 1.89410 1.96664 Alpha virt. eigenvalues -- 2.03223 2.04480 2.05792 2.07516 2.15714 Alpha virt. eigenvalues -- 2.19866 2.21454 2.22524 2.24402 2.27640 Alpha virt. eigenvalues -- 2.28343 2.31510 2.34567 2.38072 2.39591 Alpha virt. eigenvalues -- 2.48437 2.49238 2.60285 2.67670 2.70889 Alpha virt. eigenvalues -- 2.75523 2.76668 2.81007 2.95654 3.12498 Alpha virt. eigenvalues -- 3.22436 3.24952 3.25352 3.34418 3.42241 Alpha virt. eigenvalues -- 3.43729 3.47060 3.49481 3.54519 3.57012 Alpha virt. eigenvalues -- 3.73360 3.89646 4.18089 4.21127 4.43625 Alpha virt. eigenvalues -- 4.99905 5.36401 5.77844 6.86589 6.97506 Alpha virt. eigenvalues -- 7.00609 7.13507 7.31050 7.91164 17.32864 Alpha virt. eigenvalues -- 17.37630 17.56675 23.86883 23.92405 49.93178 Alpha virt. eigenvalues -- 189.06768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014761 0.035029 0.094289 -0.006119 -0.006861 -0.026164 2 C 0.035029 5.425164 0.033145 -0.010964 0.371649 0.402103 3 S 0.094289 0.033145 15.847846 0.278431 -0.045467 -0.038765 4 H -0.006119 -0.010964 0.278431 0.656706 -0.007177 0.005351 5 H -0.006861 0.371649 -0.045467 -0.007177 0.575442 -0.030240 6 H -0.026164 0.402103 -0.038765 0.005351 -0.030240 0.547489 7 O 0.230803 -0.126679 0.017968 0.000028 0.004104 0.005070 8 H -0.005761 0.012751 -0.002716 -0.000026 -0.000360 -0.000525 9 H 0.411104 -0.026014 -0.002018 -0.001078 0.007080 -0.009514 10 H 0.463297 -0.071309 -0.013518 0.003733 -0.009348 0.007844 7 8 9 10 1 C 0.230803 -0.005761 0.411104 0.463297 2 C -0.126679 0.012751 -0.026014 -0.071309 3 S 0.017968 -0.002716 -0.002018 -0.013518 4 H 0.000028 -0.000026 -0.001078 0.003733 5 H 0.004104 -0.000360 0.007080 -0.009348 6 H 0.005070 -0.000525 -0.009514 0.007844 7 O 8.145810 0.241904 -0.042695 -0.045826 8 H 0.241904 0.503218 -0.007866 -0.005378 9 H -0.042695 -0.007866 0.608585 -0.058471 10 H -0.045826 -0.005378 -0.058471 0.625326 Mulliken charges: 1 1 C -0.204379 2 C -0.044876 3 S -0.169195 4 H 0.081115 5 H 0.141178 6 H 0.137352 7 O -0.430487 8 H 0.264759 9 H 0.120886 10 H 0.103648 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020155 2 C 0.233654 3 S -0.088081 7 O -0.165729 APT charges: 1 1 C 0.501141 2 C 0.136367 3 S -0.102888 4 H 0.015651 5 H -0.025343 6 H 0.000408 7 O -0.655677 8 H 0.245049 9 H -0.050055 10 H -0.064652 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386434 2 C 0.111432 3 S -0.087238 7 O -0.410629 Electronic spatial extent (au): = 521.7252 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1468 Y= -1.4628 Z= 0.4857 Tot= 1.9212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2393 YY= -32.9354 ZZ= -32.2351 XY= -3.4917 XZ= -2.0870 YZ= -1.5051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1027 YY= 0.2012 ZZ= 0.9015 XY= -3.4917 XZ= -2.0870 YZ= -1.5051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5133 YYY= 0.8638 ZZZ= 1.1992 XYY= 4.9303 XXY= -17.0142 XXZ= 0.2060 XZZ= 1.1975 YZZ= 0.0145 YYZ= 0.7802 XYZ= 3.1752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5326 YYYY= -89.7539 ZZZZ= -56.5360 XXXY= -24.1514 XXXZ= -9.9912 YYYX= -1.5956 YYYZ= -2.7807 ZZZX= -2.9827 ZZZY= -2.2509 XXYY= -105.3672 XXZZ= -102.5055 YYZZ= -22.2481 XXYZ= -4.6284 YYXZ= -1.5536 ZZXY= -0.5317 N-N= 1.625093082371D+02 E-N=-1.635001845763D+03 KE= 5.521075182421D+02 Exact polarizability: 62.710 1.584 47.049 -0.583 0.295 43.387 Approx polarizability: 79.805 4.732 68.604 -0.640 -1.707 65.760 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 -0.000198467 -0.000368984 0.000860233 2 6 0.000140197 0.000347946 -0.001100916 3 16 0.000407180 -0.000044210 0.000693726 4 1 -0.000371987 -0.000149647 -0.000071004 5 1 -0.000356515 -0.000147458 0.000040540 6 1 0.000206021 0.000173739 0.000060920 7 8 0.000204619 0.000135774 -0.000309613 8 1 0.000059888 0.000053804 0.000012693 9 1 0.000001809 0.000221143 -0.000066079 10 1 -0.000092746 -0.000222107 -0.000120500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100916 RMS 0.000346336 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4846727199 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000142 -0.000018 -0.000036 Rot= 1.000000 -0.000239 0.000024 -0.000005 Ang= -0.03 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) = -553.313174979 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29923535D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.34D+00 5.68D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.38D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.17D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.51D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.94D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84944 -19.13536 -10.23001 -10.20722 -7.93574 Alpha occ. eigenvalues -- -5.89965 -5.89615 -5.88952 -1.03459 -0.80537 Alpha occ. eigenvalues -- -0.70360 -0.61391 -0.52938 -0.49380 -0.43574 Alpha occ. eigenvalues -- -0.42147 -0.38542 -0.35747 -0.33798 -0.29200 Alpha occ. eigenvalues -- -0.24812 Alpha virt. eigenvalues -- -0.01231 0.00040 0.01448 0.03112 0.03908 Alpha virt. eigenvalues -- 0.05353 0.06736 0.06901 0.07583 0.08306 Alpha virt. eigenvalues -- 0.09691 0.10736 0.12915 0.13653 0.16180 Alpha virt. eigenvalues -- 0.16827 0.17503 0.18610 0.20512 0.21908 Alpha virt. eigenvalues -- 0.23723 0.24607 0.26596 0.29208 0.31347 Alpha virt. eigenvalues -- 0.32695 0.34098 0.34261 0.35369 0.38368 Alpha virt. eigenvalues -- 0.39479 0.40085 0.43778 0.45966 0.48229 Alpha virt. eigenvalues -- 0.49714 0.55567 0.56904 0.58150 0.59541 Alpha virt. eigenvalues -- 0.62255 0.64064 0.67313 0.69922 0.72145 Alpha virt. eigenvalues -- 0.77328 0.80503 0.83892 0.85503 0.90717 Alpha virt. eigenvalues -- 0.93653 0.98130 0.98704 1.03609 1.05180 Alpha virt. eigenvalues -- 1.11030 1.19864 1.21800 1.26401 1.27692 Alpha virt. eigenvalues -- 1.33275 1.39561 1.47126 1.48667 1.51358 Alpha virt. eigenvalues -- 1.53268 1.56466 1.60167 1.68859 1.71068 Alpha virt. eigenvalues -- 1.71802 1.74712 1.77732 1.89459 1.96649 Alpha virt. eigenvalues -- 2.03392 2.04482 2.05930 2.07454 2.15758 Alpha virt. eigenvalues -- 2.19839 2.21462 2.22515 2.24426 2.27635 Alpha virt. eigenvalues -- 2.28393 2.31491 2.34524 2.38148 2.39591 Alpha virt. eigenvalues -- 2.48290 2.49219 2.60210 2.67646 2.70821 Alpha virt. eigenvalues -- 2.75624 2.76680 2.80966 2.95623 3.12486 Alpha virt. eigenvalues -- 3.22553 3.24712 3.25355 3.34374 3.42227 Alpha virt. eigenvalues -- 3.43728 3.46920 3.49540 3.54495 3.56927 Alpha virt. eigenvalues -- 3.73294 3.89619 4.18085 4.21063 4.43579 Alpha virt. eigenvalues -- 4.99895 5.36233 5.77760 6.86577 6.97478 Alpha virt. eigenvalues -- 7.00540 7.13515 7.31040 7.91126 17.32889 Alpha virt. eigenvalues -- 17.37611 17.56701 23.86864 23.92340 49.93165 Alpha virt. eigenvalues -- 189.06740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018323 0.030329 0.095975 -0.006651 -0.005892 -0.026018 2 C 0.030329 5.430365 0.030154 -0.009011 0.370740 0.402608 3 S 0.095975 0.030154 15.851333 0.277507 -0.046214 -0.038462 4 H -0.006651 -0.009011 0.277507 0.656328 -0.007254 0.005224 5 H -0.005892 0.370740 -0.046214 -0.007254 0.575981 -0.030295 6 H -0.026018 0.402608 -0.038462 0.005224 -0.030295 0.546272 7 O 0.231050 -0.126791 0.017991 0.000039 0.004038 0.005148 8 H -0.005587 0.012593 -0.002713 -0.000026 -0.000353 -0.000519 9 H 0.412018 -0.027197 -0.002062 -0.001068 0.007156 -0.009523 10 H 0.461776 -0.069479 -0.013521 0.003638 -0.009352 0.007718 7 8 9 10 1 C 0.231050 -0.005587 0.412018 0.461776 2 C -0.126791 0.012593 -0.027197 -0.069479 3 S 0.017991 -0.002713 -0.002062 -0.013521 4 H 0.000039 -0.000026 -0.001068 0.003638 5 H 0.004038 -0.000353 0.007156 -0.009352 6 H 0.005148 -0.000519 -0.009523 0.007718 7 O 8.145747 0.241777 -0.043097 -0.045172 8 H 0.241777 0.503303 -0.007856 -0.005316 9 H -0.043097 -0.007856 0.609031 -0.058372 10 H -0.045172 -0.005316 -0.058372 0.623952 Mulliken charges: 1 1 C -0.205326 2 C -0.044312 3 S -0.169989 4 H 0.081273 5 H 0.141443 6 H 0.137846 7 O -0.430731 8 H 0.264696 9 H 0.120971 10 H 0.104128 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019774 2 C 0.234978 3 S -0.088716 7 O -0.166035 APT charges: 1 1 C 0.500979 2 C 0.136077 3 S -0.103432 4 H 0.015511 5 H -0.025740 6 H 0.001534 7 O -0.655795 8 H 0.244893 9 H -0.050305 10 H -0.063723 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386952 2 C 0.111871 3 S -0.087921 7 O -0.410902 Electronic spatial extent (au): = 521.8452 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1513 Y= -1.4632 Z= 0.4947 Tot= 1.9264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2467 YY= -32.9201 ZZ= -32.2448 XY= -3.4803 XZ= -2.1219 YZ= -1.5323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1095 YY= 0.2171 ZZ= 0.8924 XY= -3.4803 XZ= -2.1219 YZ= -1.5323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6025 YYY= 0.8678 ZZZ= 1.2114 XYY= 4.9240 XXY= -17.0322 XXZ= 0.2857 XZZ= 1.2048 YZZ= 0.0172 YYZ= 0.7940 XYZ= 3.1648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5288 YYYY= -89.7662 ZZZZ= -56.5183 XXXY= -24.0825 XXXZ= -10.1336 YYYX= -1.6216 YYYZ= -2.8352 ZZZX= -2.9691 ZZZY= -2.2150 XXYY= -105.4029 XXZZ= -102.5460 YYZZ= -22.2552 XXYZ= -4.6859 YYXZ= -1.5641 ZZXY= -0.5332 N-N= 1.624846727199D+02 E-N=-1.634951982577D+03 KE= 5.521052523697D+02 Exact polarizability: 62.736 1.603 47.070 -0.635 0.289 43.386 Approx polarizability: 79.819 4.774 68.647 -0.785 -1.722 65.717 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 0.000196504 0.000365196 -0.000860904 2 6 -0.000136918 -0.000339209 0.001106933 3 16 -0.000410829 0.000038388 -0.000688925 4 1 0.000371780 0.000150468 0.000066789 5 1 0.000355924 0.000142941 -0.000050140 6 1 -0.000206490 -0.000175733 -0.000056310 7 8 -0.000202187 -0.000134391 0.000308502 8 1 -0.000059997 -0.000052044 -0.000012946 9 1 -0.000000962 -0.000219382 0.000070412 10 1 0.000093176 0.000223766 0.000116591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106933 RMS 0.000346159 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4901093668 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000115 -0.000056 -0.000033 Rot= 1.000000 -0.000119 -0.000005 0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313173195 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29769061D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.51D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84958 -19.13535 -10.22991 -10.20719 -7.93588 Alpha occ. eigenvalues -- -5.89978 -5.89630 -5.88965 -1.03481 -0.80527 Alpha occ. eigenvalues -- -0.70350 -0.61384 -0.52921 -0.49383 -0.43554 Alpha occ. eigenvalues -- -0.42168 -0.38471 -0.35764 -0.33869 -0.29189 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01244 0.00040 0.01439 0.03108 0.03904 Alpha virt. eigenvalues -- 0.05359 0.06731 0.06896 0.07587 0.08310 Alpha virt. eigenvalues -- 0.09705 0.10733 0.12934 0.13660 0.16192 Alpha virt. eigenvalues -- 0.16815 0.17510 0.18600 0.20536 0.21886 Alpha virt. eigenvalues -- 0.23726 0.24613 0.26575 0.29215 0.31331 Alpha virt. eigenvalues -- 0.32691 0.34073 0.34257 0.35379 0.38365 Alpha virt. eigenvalues -- 0.39480 0.40070 0.43784 0.45954 0.48219 Alpha virt. eigenvalues -- 0.49727 0.55584 0.56922 0.58126 0.59558 Alpha virt. eigenvalues -- 0.62285 0.64097 0.67297 0.69893 0.72157 Alpha virt. eigenvalues -- 0.77284 0.80407 0.83902 0.85498 0.90733 Alpha virt. eigenvalues -- 0.93628 0.98104 0.98737 1.03566 1.05192 Alpha virt. eigenvalues -- 1.10951 1.19855 1.21832 1.26403 1.27676 Alpha virt. eigenvalues -- 1.33281 1.39525 1.47127 1.48727 1.51439 Alpha virt. eigenvalues -- 1.53314 1.56436 1.60206 1.68857 1.70996 Alpha virt. eigenvalues -- 1.71848 1.74741 1.77870 1.89422 1.96687 Alpha virt. eigenvalues -- 2.03213 2.04333 2.05950 2.07457 2.15729 Alpha virt. eigenvalues -- 2.19824 2.21466 2.22456 2.24420 2.27631 Alpha virt. eigenvalues -- 2.28425 2.31505 2.34470 2.38068 2.39579 Alpha virt. eigenvalues -- 2.48299 2.49380 2.60329 2.67610 2.70885 Alpha virt. eigenvalues -- 2.75522 2.76695 2.80887 2.95671 3.12433 Alpha virt. eigenvalues -- 3.22542 3.24736 3.25363 3.34475 3.42263 Alpha virt. eigenvalues -- 3.43650 3.47054 3.49455 3.54532 3.56969 Alpha virt. eigenvalues -- 3.73296 3.89651 4.18060 4.21119 4.43452 Alpha virt. eigenvalues -- 4.99898 5.36429 5.77693 6.86562 6.97578 Alpha virt. eigenvalues -- 7.00581 7.13415 7.31059 7.91162 17.32863 Alpha virt. eigenvalues -- 17.37617 17.56662 23.86828 23.92377 49.93184 Alpha virt. eigenvalues -- 189.06772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014983 0.034472 0.095119 -0.006465 -0.006707 -0.025920 2 C 0.034472 5.426140 0.031560 -0.010108 0.371018 0.402132 3 S 0.095119 0.031560 15.849060 0.278104 -0.045394 -0.038585 4 H -0.006465 -0.010108 0.278104 0.656534 -0.007192 0.005296 5 H -0.006707 0.371018 -0.045394 -0.007192 0.575819 -0.030236 6 H -0.025920 0.402132 -0.038585 0.005296 -0.030236 0.546958 7 O 0.229901 -0.126380 0.018030 0.000037 0.004060 0.005144 8 H -0.005419 0.012578 -0.002736 -0.000026 -0.000362 -0.000517 9 H 0.411932 -0.026222 -0.002091 -0.001060 0.007113 -0.009495 10 H 0.461879 -0.070323 -0.013313 0.003698 -0.009301 0.007750 7 8 9 10 1 C 0.229901 -0.005419 0.411932 0.461879 2 C -0.126380 0.012578 -0.026222 -0.070323 3 S 0.018030 -0.002736 -0.002091 -0.013313 4 H 0.000037 -0.000026 -0.001060 0.003698 5 H 0.004060 -0.000362 0.007113 -0.009301 6 H 0.005144 -0.000517 -0.009495 0.007750 7 O 8.146620 0.241568 -0.043360 -0.045011 8 H 0.241568 0.503555 -0.007965 -0.005373 9 H -0.043360 -0.007965 0.609162 -0.058500 10 H -0.045011 -0.005373 -0.058500 0.624510 Mulliken charges: 1 1 C -0.203773 2 C -0.044867 3 S -0.169753 4 H 0.081182 5 H 0.141182 6 H 0.137473 7 O -0.430609 8 H 0.264697 9 H 0.120486 10 H 0.103984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020697 2 C 0.233787 3 S -0.088572 7 O -0.165912 APT charges: 1 1 C 0.500699 2 C 0.136384 3 S -0.102910 4 H 0.015615 5 H -0.025612 6 H 0.000969 7 O -0.655193 8 H 0.244725 9 H -0.050515 10 H -0.064163 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386022 2 C 0.111741 3 S -0.087295 7 O -0.410469 Electronic spatial extent (au): = 521.8003 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1444 Y= -1.4665 Z= 0.4899 Tot= 1.9236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2646 YY= -32.9181 ZZ= -32.2419 XY= -3.4916 XZ= -2.1008 YZ= -1.5240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1230 YY= 0.2234 ZZ= 0.8996 XY= -3.4916 XZ= -2.1008 YZ= -1.5240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4118 YYY= 0.8619 ZZZ= 1.1985 XYY= 4.9424 XXY= -17.0503 XXZ= 0.2171 XZZ= 1.2023 YZZ= 0.0157 YYZ= 0.7861 XYZ= 3.1789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.0409 YYYY= -89.7771 ZZZZ= -56.5216 XXXY= -24.1402 XXXZ= -10.0808 YYYX= -1.5973 YYYZ= -2.8242 ZZZX= -2.9730 ZZZY= -2.2274 XXYY= -105.3358 XXZZ= -102.5099 YYZZ= -22.2626 XXYZ= -4.6360 YYXZ= -1.5482 ZZXY= -0.5245 N-N= 1.624901093668D+02 E-N=-1.634962316656D+03 KE= 5.521058446991D+02 Exact polarizability: 62.702 1.588 47.068 -0.610 0.293 43.390 Approx polarizability: 79.775 4.748 68.648 -0.709 -1.718 65.742 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 -0.000100298 0.000365045 -0.001085915 2 6 0.000537517 -0.000391179 0.000124132 3 16 0.000040141 0.000085989 0.000234540 4 1 -0.000059134 -0.000025915 -0.000008667 5 1 -0.000506491 0.000075971 -0.000012468 6 1 0.000176795 -0.000115200 -0.000048595 7 8 0.000071797 -0.000328922 0.000573353 8 1 0.000232108 0.000233694 0.000040004 9 1 -0.000603798 -0.000140540 0.000069884 10 1 0.000211365 0.000241056 0.000113734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085915 RMS 0.000327342 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5038900092 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000115 0.000056 0.000033 Rot= 1.000000 0.000119 0.000005 -0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313173208 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.29971436D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.36D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.60D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.90D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84946 -19.13537 -10.22995 -10.20708 -7.93576 Alpha occ. eigenvalues -- -5.89966 -5.89618 -5.88953 -1.03467 -0.80546 Alpha occ. eigenvalues -- -0.70371 -0.61380 -0.52962 -0.49383 -0.43586 Alpha occ. eigenvalues -- -0.42136 -0.38501 -0.35736 -0.33822 -0.29200 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01238 0.00042 0.01448 0.03111 0.03899 Alpha virt. eigenvalues -- 0.05362 0.06734 0.06897 0.07583 0.08306 Alpha virt. eigenvalues -- 0.09700 0.10732 0.12925 0.13673 0.16192 Alpha virt. eigenvalues -- 0.16860 0.17479 0.18627 0.20518 0.21913 Alpha virt. eigenvalues -- 0.23746 0.24592 0.26608 0.29208 0.31347 Alpha virt. eigenvalues -- 0.32702 0.34100 0.34269 0.35391 0.38363 Alpha virt. eigenvalues -- 0.39450 0.40099 0.43737 0.46033 0.48233 Alpha virt. eigenvalues -- 0.49720 0.55561 0.56888 0.58179 0.59541 Alpha virt. eigenvalues -- 0.62274 0.64053 0.67331 0.69938 0.72201 Alpha virt. eigenvalues -- 0.77284 0.80519 0.83923 0.85496 0.90762 Alpha virt. eigenvalues -- 0.93620 0.98176 0.98681 1.03635 1.05175 Alpha virt. eigenvalues -- 1.11029 1.19910 1.21794 1.26433 1.27715 Alpha virt. eigenvalues -- 1.33258 1.39535 1.47114 1.48639 1.51356 Alpha virt. eigenvalues -- 1.53355 1.56558 1.60203 1.68856 1.71054 Alpha virt. eigenvalues -- 1.71769 1.74755 1.77696 1.89448 1.96623 Alpha virt. eigenvalues -- 2.03389 2.04647 2.05770 2.07512 2.15743 Alpha virt. eigenvalues -- 2.19881 2.21451 2.22583 2.24409 2.27649 Alpha virt. eigenvalues -- 2.28307 2.31495 2.34614 2.38146 2.39604 Alpha virt. eigenvalues -- 2.48431 2.49067 2.60169 2.67706 2.70828 Alpha virt. eigenvalues -- 2.75623 2.76657 2.81086 2.95604 3.12550 Alpha virt. eigenvalues -- 3.22461 3.24929 3.25323 3.34314 3.42212 Alpha virt. eigenvalues -- 3.43805 3.46932 3.49564 3.54484 3.56971 Alpha virt. eigenvalues -- 3.73355 3.89613 4.18114 4.21068 4.43753 Alpha virt. eigenvalues -- 4.99904 5.36206 5.77909 6.86602 6.97407 Alpha virt. eigenvalues -- 7.00566 7.13609 7.31030 7.91128 17.32890 Alpha virt. eigenvalues -- 17.37624 17.56713 23.86920 23.92366 49.93159 Alpha virt. eigenvalues -- 189.06737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018071 0.030961 0.095126 -0.006305 -0.006051 -0.026261 2 C 0.030961 5.429320 0.031740 -0.009862 0.371369 0.402585 3 S 0.095126 0.031740 15.850112 0.277836 -0.046281 -0.038640 4 H -0.006305 -0.009862 0.277836 0.656503 -0.007239 0.005278 5 H -0.006051 0.371369 -0.046281 -0.007239 0.575608 -0.030300 6 H -0.026261 0.402585 -0.038640 0.005278 -0.030300 0.546796 7 O 0.231938 -0.127091 0.017930 0.000030 0.004080 0.005074 8 H -0.005928 0.012767 -0.002693 -0.000026 -0.000350 -0.000528 9 H 0.411199 -0.027001 -0.001984 -0.001086 0.007124 -0.009541 10 H 0.463196 -0.070468 -0.013725 0.003674 -0.009399 0.007812 7 8 9 10 1 C 0.231938 -0.005928 0.411199 0.463196 2 C -0.127091 0.012767 -0.027001 -0.070468 3 S 0.017930 -0.002693 -0.001984 -0.013725 4 H 0.000030 -0.000026 -0.001086 0.003674 5 H 0.004080 -0.000350 0.007124 -0.009399 6 H 0.005074 -0.000528 -0.009541 0.007812 7 O 8.144953 0.242113 -0.042438 -0.045987 8 H 0.242113 0.502963 -0.007759 -0.005320 9 H -0.042438 -0.007759 0.608459 -0.058342 10 H -0.045987 -0.005320 -0.058342 0.624768 Mulliken charges: 1 1 C -0.205944 2 C -0.044321 3 S -0.169421 4 H 0.081199 5 H 0.141438 6 H 0.137726 7 O -0.430601 8 H 0.264761 9 H 0.121370 10 H 0.103792 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019218 2 C 0.234844 3 S -0.088222 7 O -0.165840 APT charges: 1 1 C 0.501427 2 C 0.136055 3 S -0.103406 4 H 0.015539 5 H -0.025472 6 H 0.000972 7 O -0.656281 8 H 0.245220 9 H -0.049844 10 H -0.064210 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387372 2 C 0.111555 3 S -0.087867 7 O -0.411060 Electronic spatial extent (au): = 521.7703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1537 Y= -1.4594 Z= 0.4905 Tot= 1.9239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2213 YY= -32.9374 ZZ= -32.2380 XY= -3.4804 XZ= -2.1082 YZ= -1.5135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0890 YY= 0.1948 ZZ= 0.8942 XY= -3.4804 XZ= -2.1082 YZ= -1.5135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7044 YYY= 0.8698 ZZZ= 1.2123 XYY= 4.9116 XXY= -16.9958 XXZ= 0.2747 XZZ= 1.1999 YZZ= 0.0161 YYZ= 0.7882 XYZ= 3.1610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.0201 YYYY= -89.7436 ZZZZ= -56.5328 XXXY= -24.0932 XXXZ= -10.0442 YYYX= -1.6198 YYYZ= -2.7920 ZZZX= -2.9789 ZZZY= -2.2390 XXYY= -105.4345 XXZZ= -102.5413 YYZZ= -22.2408 XXYZ= -4.6784 YYXZ= -1.5694 ZZXY= -0.5403 N-N= 1.625038900092D+02 E-N=-1.634991535798D+03 KE= 5.521069152344D+02 Exact polarizability: 62.744 1.599 47.051 -0.608 0.291 43.384 Approx polarizability: 79.849 4.758 68.604 -0.716 -1.711 65.735 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 0.000096460 -0.000378795 0.001075248 2 6 -0.000536783 0.000399732 -0.000114705 3 16 -0.000041344 -0.000088086 -0.000234388 4 1 0.000059595 0.000024614 0.000008924 5 1 0.000505422 -0.000081034 0.000003045 6 1 -0.000178093 0.000115322 0.000049719 7 8 -0.000059978 0.000327500 -0.000571355 8 1 -0.000237236 -0.000225512 -0.000040486 9 1 0.000603065 0.000145070 -0.000057920 10 1 -0.000211108 -0.000238812 -0.000118083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075248 RMS 0.000326491 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4820385813 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000108 -0.000127 -0.000004 Rot= 1.000000 0.000042 0.000004 0.000027 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) = -553.313172849 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.29817798D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.96D+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= 5.33D+00 5.66D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.39D-02 5.06D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.17D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.57D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.52D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.97D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84954 -19.13535 -10.22994 -10.20726 -7.93584 Alpha occ. eigenvalues -- -5.89974 -5.89626 -5.88961 -1.03486 -0.80520 Alpha occ. eigenvalues -- -0.70342 -0.61388 -0.52909 -0.49367 -0.43557 Alpha occ. eigenvalues -- -0.42169 -0.38528 -0.35785 -0.33825 -0.29186 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01238 0.00040 0.01441 0.03110 0.03905 Alpha virt. eigenvalues -- 0.05359 0.06729 0.06895 0.07589 0.08307 Alpha virt. eigenvalues -- 0.09699 0.10732 0.12929 0.13662 0.16168 Alpha virt. eigenvalues -- 0.16865 0.17481 0.18573 0.20538 0.21891 Alpha virt. eigenvalues -- 0.23741 0.24586 0.26592 0.29203 0.31335 Alpha virt. eigenvalues -- 0.32690 0.34102 0.34255 0.35369 0.38365 Alpha virt. eigenvalues -- 0.39443 0.40081 0.43756 0.46000 0.48214 Alpha virt. eigenvalues -- 0.49715 0.55564 0.56937 0.58104 0.59546 Alpha virt. eigenvalues -- 0.62270 0.64122 0.67269 0.69912 0.72182 Alpha virt. eigenvalues -- 0.77288 0.80373 0.83893 0.85483 0.90687 Alpha virt. eigenvalues -- 0.93622 0.98120 0.98744 1.03555 1.05192 Alpha virt. eigenvalues -- 1.10939 1.19833 1.21842 1.26365 1.27660 Alpha virt. eigenvalues -- 1.33278 1.39540 1.47117 1.48724 1.51364 Alpha virt. eigenvalues -- 1.53394 1.56401 1.60148 1.68885 1.71070 Alpha virt. eigenvalues -- 1.71820 1.74834 1.77784 1.89466 1.96714 Alpha virt. eigenvalues -- 2.03287 2.04398 2.05774 2.07363 2.15750 Alpha virt. eigenvalues -- 2.19834 2.21463 2.22513 2.24390 2.27628 Alpha virt. eigenvalues -- 2.28359 2.31515 2.34536 2.38032 2.39532 Alpha virt. eigenvalues -- 2.48451 2.49291 2.60399 2.67540 2.70849 Alpha virt. eigenvalues -- 2.75581 2.76741 2.80930 2.95633 3.12384 Alpha virt. eigenvalues -- 3.22430 3.24746 3.25358 3.34497 3.42302 Alpha virt. eigenvalues -- 3.43588 3.47027 3.49408 3.54535 3.56956 Alpha virt. eigenvalues -- 3.73294 3.89656 4.18052 4.21114 4.43341 Alpha virt. eigenvalues -- 4.99903 5.36507 5.77588 6.86548 6.97616 Alpha virt. eigenvalues -- 7.00603 7.13338 7.31066 7.91148 17.32871 Alpha virt. eigenvalues -- 17.37610 17.56663 23.86798 23.92372 49.93192 Alpha virt. eigenvalues -- 189.06762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018159 0.033719 0.094379 -0.006331 -0.006247 -0.026619 2 C 0.033719 5.424565 0.032321 -0.009805 0.371213 0.402809 3 S 0.094379 0.032321 15.849510 0.277853 -0.045875 -0.038276 4 H -0.006331 -0.009805 0.277853 0.656360 -0.007194 0.005245 5 H -0.006247 0.371213 -0.045875 -0.007194 0.575654 -0.030315 6 H -0.026619 0.402809 -0.038276 0.005245 -0.030315 0.546483 7 O 0.229327 -0.126306 0.018038 0.000033 0.004075 0.005129 8 H -0.005255 0.012516 -0.002742 -0.000026 -0.000349 -0.000532 9 H 0.410793 -0.026108 -0.001885 -0.001069 0.007078 -0.009477 10 H 0.462175 -0.069453 -0.013555 0.003624 -0.009338 0.007746 7 8 9 10 1 C 0.229327 -0.005255 0.410793 0.462175 2 C -0.126306 0.012516 -0.026108 -0.069453 3 S 0.018038 -0.002742 -0.001885 -0.013555 4 H 0.000033 -0.000026 -0.001069 0.003624 5 H 0.004075 -0.000349 0.007078 -0.009338 6 H 0.005129 -0.000532 -0.009477 0.007746 7 O 8.147224 0.241361 -0.042611 -0.045804 8 H 0.241361 0.503796 -0.007951 -0.005436 9 H -0.042611 -0.007951 0.608813 -0.058536 10 H -0.045804 -0.005436 -0.058536 0.624755 Mulliken charges: 1 1 C -0.204102 2 C -0.045472 3 S -0.169767 4 H 0.081310 5 H 0.141298 6 H 0.137806 7 O -0.430466 8 H 0.264618 9 H 0.120953 10 H 0.103823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020674 2 C 0.233632 3 S -0.088458 7 O -0.165849 APT charges: 1 1 C 0.500419 2 C 0.135974 3 S -0.102990 4 H 0.015673 5 H -0.025483 6 H 0.001265 7 O -0.654772 8 H 0.244498 9 H -0.050262 10 H -0.064323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385834 2 C 0.111757 3 S -0.087317 7 O -0.410273 Electronic spatial extent (au): = 521.8311 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1438 Y= -1.4682 Z= 0.4902 Tot= 1.9246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2884 YY= -32.9110 ZZ= -32.2397 XY= -3.4945 XZ= -2.1126 YZ= -1.5147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1421 YY= 0.2353 ZZ= 0.9067 XY= -3.4945 XZ= -2.1126 YZ= -1.5147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3267 YYY= 0.8641 ZZZ= 1.2105 XYY= 4.9581 XXY= -17.0789 XXZ= 0.2620 XZZ= 1.2041 YZZ= 0.0151 YYZ= 0.7868 XYZ= 3.1706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.4991 YYYY= -89.8051 ZZZZ= -56.5257 XXXY= -24.1550 XXXZ= -10.0694 YYYX= -1.5909 YYYZ= -2.8062 ZZZX= -2.9713 ZZZY= -2.2391 XXYY= -105.2982 XXZZ= -102.5123 YYZZ= -22.2524 XXYZ= -4.6594 YYXZ= -1.5677 ZZXY= -0.5228 N-N= 1.624820385813D+02 E-N=-1.634945994734D+03 KE= 5.521053388693D+02 Exact polarizability: 62.692 1.584 47.076 -0.614 0.293 43.390 Approx polarizability: 79.750 4.742 68.664 -0.729 -1.704 65.732 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 -0.000175640 0.000442335 0.000678257 2 6 0.000770977 -0.000788361 -0.000003450 3 16 -0.000201694 0.000177637 -0.000287054 4 1 0.000168802 0.000063205 0.000028317 5 1 0.000028613 -0.000066514 0.000002734 6 1 -0.000477585 -0.000004131 0.000005551 7 8 0.000144586 -0.000460151 -0.000409733 8 1 0.000415326 0.000422467 0.000053585 9 1 -0.000110542 0.000209759 -0.000017811 10 1 -0.000562843 0.000003753 -0.000050395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788361 RMS 0.000339315 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5119511549 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000108 0.000127 0.000004 Rot= 1.000000 -0.000042 -0.000004 -0.000027 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) = -553.313172870 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29921975D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.98D+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= 5.38D+00 5.63D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.48D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.28D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.67D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.76D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84950 -19.13536 -10.22993 -10.20700 -7.93580 Alpha occ. eigenvalues -- -5.89970 -5.89622 -5.88957 -1.03461 -0.80553 Alpha occ. eigenvalues -- -0.70379 -0.61376 -0.52974 -0.49399 -0.43583 Alpha occ. eigenvalues -- -0.42135 -0.38444 -0.35716 -0.33866 -0.29203 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01245 0.00042 0.01446 0.03108 0.03898 Alpha virt. eigenvalues -- 0.05363 0.06736 0.06897 0.07581 0.08310 Alpha virt. eigenvalues -- 0.09706 0.10733 0.12930 0.13671 0.16216 Alpha virt. eigenvalues -- 0.16812 0.17509 0.18653 0.20517 0.21907 Alpha virt. eigenvalues -- 0.23732 0.24619 0.26592 0.29220 0.31342 Alpha virt. eigenvalues -- 0.32702 0.34065 0.34279 0.35400 0.38363 Alpha virt. eigenvalues -- 0.39489 0.40087 0.43764 0.45987 0.48238 Alpha virt. eigenvalues -- 0.49731 0.55580 0.56871 0.58202 0.59552 Alpha virt. eigenvalues -- 0.62290 0.64027 0.67360 0.69920 0.72176 Alpha virt. eigenvalues -- 0.77281 0.80554 0.83931 0.85509 0.90806 Alpha virt. eigenvalues -- 0.93626 0.98157 0.98677 1.03645 1.05175 Alpha virt. eigenvalues -- 1.11043 1.19935 1.21783 1.26471 1.27731 Alpha virt. eigenvalues -- 1.33262 1.39524 1.47124 1.48644 1.51431 Alpha virt. eigenvalues -- 1.53266 1.56592 1.60261 1.68828 1.70982 Alpha virt. eigenvalues -- 1.71795 1.74673 1.77773 1.89403 1.96599 Alpha virt. eigenvalues -- 2.03331 2.04551 2.05960 2.07608 2.15720 Alpha virt. eigenvalues -- 2.19870 2.21451 2.22528 2.24439 2.27651 Alpha virt. eigenvalues -- 2.28377 2.31484 2.34547 2.38191 2.39649 Alpha virt. eigenvalues -- 2.48281 2.49152 2.60103 2.67775 2.70865 Alpha virt. eigenvalues -- 2.75568 2.76604 2.81044 2.95638 3.12600 Alpha virt. eigenvalues -- 3.22573 3.24928 3.25327 3.34294 3.42165 Alpha virt. eigenvalues -- 3.43870 3.46962 3.49610 3.54482 3.56988 Alpha virt. eigenvalues -- 3.73358 3.89612 4.18123 4.21074 4.43863 Alpha virt. eigenvalues -- 4.99898 5.36126 5.78008 6.86614 6.97366 Alpha virt. eigenvalues -- 7.00546 7.13687 7.31022 7.91142 17.32882 Alpha virt. eigenvalues -- 17.37631 17.56712 23.86950 23.92374 49.93150 Alpha virt. eigenvalues -- 189.06746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014947 0.031641 0.095886 -0.006441 -0.006505 -0.025559 2 C 0.031641 5.430979 0.030958 -0.010164 0.371176 0.401893 3 S 0.095886 0.030958 15.849665 0.278085 -0.045798 -0.038948 4 H -0.006441 -0.010164 0.278085 0.656679 -0.007237 0.005329 5 H -0.006505 0.371176 -0.045798 -0.007237 0.575766 -0.030221 6 H -0.025559 0.401893 -0.038948 0.005329 -0.030221 0.547282 7 O 0.232529 -0.127178 0.017921 0.000034 0.004068 0.005088 8 H -0.006100 0.012832 -0.002687 -0.000025 -0.000363 -0.000513 9 H 0.412337 -0.027108 -0.002193 -0.001078 0.007158 -0.009560 10 H 0.462907 -0.071341 -0.013484 0.003748 -0.009361 0.007816 7 8 9 10 1 C 0.232529 -0.006100 0.412337 0.462907 2 C -0.127178 0.012832 -0.027108 -0.071341 3 S 0.017921 -0.002687 -0.002193 -0.013484 4 H 0.000034 -0.000025 -0.001078 0.003748 5 H 0.004068 -0.000363 0.007158 -0.009361 6 H 0.005088 -0.000513 -0.009560 0.007816 7 O 8.144335 0.242324 -0.043180 -0.045194 8 H 0.242324 0.502720 -0.007771 -0.005260 9 H -0.043180 -0.007771 0.608801 -0.058309 10 H -0.045194 -0.005260 -0.058309 0.624523 Mulliken charges: 1 1 C -0.205641 2 C -0.043688 3 S -0.169405 4 H 0.081070 5 H 0.141318 6 H 0.137393 7 O -0.430745 8 H 0.264843 9 H 0.120903 10 H 0.103953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019215 2 C 0.235022 3 S -0.088335 7 O -0.165903 APT charges: 1 1 C 0.501718 2 C 0.136469 3 S -0.103322 4 H 0.015481 5 H -0.025605 6 H 0.000678 7 O -0.656715 8 H 0.245450 9 H -0.050098 10 H -0.064055 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387565 2 C 0.111542 3 S -0.087841 7 O -0.411265 Electronic spatial extent (au): = 521.7394 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1544 Y= -1.4577 Z= 0.4902 Tot= 1.9229 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1974 YY= -32.9445 ZZ= -32.2402 XY= -3.4774 XZ= -2.0963 YZ= -1.5226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0700 YY= 0.1829 ZZ= 0.8872 XY= -3.4774 XZ= -2.0963 YZ= -1.5226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7895 YYY= 0.8676 ZZZ= 1.2002 XYY= 4.8961 XXY= -16.9668 XXZ= 0.2299 XZZ= 1.1980 YZZ= 0.0167 YYZ= 0.7875 XYZ= 3.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.5606 YYYY= -89.7157 ZZZZ= -56.5282 XXXY= -24.0767 XXXZ= -10.0550 YYYX= -1.6262 YYYZ= -2.8092 ZZZX= -2.9807 ZZZY= -2.2266 XXYY= -105.4720 XXZZ= -102.5392 YYZZ= -22.2509 XXYZ= -4.6549 YYXZ= -1.5501 ZZXY= -0.5421 N-N= 1.625119511549D+02 E-N=-1.635007834910D+03 KE= 5.521074107854D+02 Exact polarizability: 62.754 1.603 47.043 -0.604 0.290 43.383 Approx polarizability: 79.875 4.763 68.587 -0.696 -1.725 65.744 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 0.000173096 -0.000453844 -0.000672350 2 6 -0.000773169 0.000800109 -0.000002936 3 16 0.000200391 -0.000180001 0.000287886 4 1 -0.000168447 -0.000064337 -0.000028280 5 1 -0.000029312 0.000066200 -0.000002356 6 1 0.000476903 -0.000002086 0.000002143 7 8 -0.000122446 0.000443548 0.000404153 8 1 -0.000431362 -0.000401525 -0.000049979 9 1 0.000110908 -0.000209005 0.000018463 10 1 0.000563439 0.000000942 0.000043256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800109 RMS 0.000339015 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5104649268 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000262 0.000066 0.000009 Rot= 1.000000 -0.000013 0.000005 0.000006 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) = -553.313171869 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.29738818D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 1.95D+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= 5.31D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.41D-02 5.05D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-10 3.75D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.53D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84970 -19.13526 -10.22975 -10.20702 -7.93599 Alpha occ. eigenvalues -- -5.89990 -5.89641 -5.88977 -1.03470 -0.80543 Alpha occ. eigenvalues -- -0.70378 -0.61374 -0.52963 -0.49377 -0.43546 Alpha occ. eigenvalues -- -0.42152 -0.38508 -0.35701 -0.33854 -0.29186 Alpha occ. eigenvalues -- -0.24829 Alpha virt. eigenvalues -- -0.01233 0.00046 0.01448 0.03111 0.03902 Alpha virt. eigenvalues -- 0.05362 0.06740 0.06896 0.07587 0.08309 Alpha virt. eigenvalues -- 0.09707 0.10722 0.12938 0.13669 0.16180 Alpha virt. eigenvalues -- 0.16863 0.17488 0.18647 0.20535 0.21874 Alpha virt. eigenvalues -- 0.23725 0.24599 0.26603 0.29221 0.31344 Alpha virt. eigenvalues -- 0.32699 0.34068 0.34267 0.35382 0.38353 Alpha virt. eigenvalues -- 0.39487 0.40106 0.43789 0.46009 0.48248 Alpha virt. eigenvalues -- 0.49736 0.55579 0.56905 0.58214 0.59596 Alpha virt. eigenvalues -- 0.62285 0.64057 0.67326 0.69909 0.72177 Alpha virt. eigenvalues -- 0.77320 0.80267 0.83911 0.85552 0.90884 Alpha virt. eigenvalues -- 0.93587 0.98197 0.98697 1.03655 1.05179 Alpha virt. eigenvalues -- 1.11019 1.19927 1.21818 1.26434 1.27715 Alpha virt. eigenvalues -- 1.33246 1.39547 1.47106 1.48649 1.51372 Alpha virt. eigenvalues -- 1.53367 1.56505 1.60157 1.68742 1.70914 Alpha virt. eigenvalues -- 1.71749 1.74848 1.77794 1.89467 1.96682 Alpha virt. eigenvalues -- 2.03290 2.04313 2.05879 2.07335 2.15824 Alpha virt. eigenvalues -- 2.19860 2.21428 2.22574 2.24360 2.27587 Alpha virt. eigenvalues -- 2.28325 2.31512 2.34526 2.38123 2.39510 Alpha virt. eigenvalues -- 2.48389 2.49220 2.60146 2.67778 2.70864 Alpha virt. eigenvalues -- 2.75460 2.76773 2.80989 2.95764 3.12588 Alpha virt. eigenvalues -- 3.22670 3.25064 3.25157 3.34476 3.42354 Alpha virt. eigenvalues -- 3.43728 3.47174 3.49511 3.54590 3.56958 Alpha virt. eigenvalues -- 3.73235 3.89590 4.18034 4.21260 4.43491 Alpha virt. eigenvalues -- 4.99900 5.36228 5.78060 6.86617 6.97408 Alpha virt. eigenvalues -- 7.00583 7.13682 7.31038 7.91194 17.32857 Alpha virt. eigenvalues -- 17.37601 17.56673 23.86901 23.92391 49.93175 Alpha virt. eigenvalues -- 189.06805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015614 0.031940 0.095253 -0.006261 -0.006855 -0.026506 2 C 0.031940 5.429377 0.031648 -0.010067 0.371206 0.402304 3 S 0.095253 0.031648 15.848111 0.277963 -0.045431 -0.038133 4 H -0.006261 -0.010067 0.277963 0.656360 -0.007181 0.005255 5 H -0.006855 0.371206 -0.045431 -0.007181 0.576131 -0.030355 6 H -0.026506 0.402304 -0.038133 0.005255 -0.030355 0.546954 7 O 0.232537 -0.127283 0.017913 0.000035 0.004181 0.005219 8 H -0.006356 0.013063 -0.002716 -0.000026 -0.000369 -0.000534 9 H 0.412018 -0.027082 -0.002000 -0.001073 0.007166 -0.009578 10 H 0.463024 -0.070957 -0.013466 0.003690 -0.009400 0.007835 7 8 9 10 1 C 0.232537 -0.006356 0.412018 0.463024 2 C -0.127283 0.013063 -0.027082 -0.070957 3 S 0.017913 -0.002716 -0.002000 -0.013466 4 H 0.000035 -0.000026 -0.001073 0.003690 5 H 0.004181 -0.000369 0.007166 -0.009400 6 H 0.005219 -0.000534 -0.009578 0.007835 7 O 8.144936 0.242530 -0.043088 -0.045629 8 H 0.242530 0.502589 -0.007802 -0.005309 9 H -0.043088 -0.007802 0.609082 -0.058371 10 H -0.045629 -0.005309 -0.058371 0.624941 Mulliken charges: 1 1 C -0.204407 2 C -0.044150 3 S -0.169142 4 H 0.081303 5 H 0.140907 6 H 0.137538 7 O -0.431350 8 H 0.264931 9 H 0.120729 10 H 0.103641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019964 2 C 0.234295 3 S -0.087838 7 O -0.166420 APT charges: 1 1 C 0.501615 2 C 0.135526 3 S -0.101706 4 H 0.015794 5 H -0.025845 6 H 0.000974 7 O -0.657007 8 H 0.245642 9 H -0.050489 10 H -0.064504 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386622 2 C 0.110655 3 S -0.085912 7 O -0.411366 Electronic spatial extent (au): = 521.7776 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1508 Y= -1.4609 Z= 0.4908 Tot= 1.9234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1865 YY= -32.9440 ZZ= -32.2431 XY= -3.4565 XZ= -2.1053 YZ= -1.5219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0619 YY= 0.1806 ZZ= 0.8814 XY= -3.4565 XZ= -2.1053 YZ= -1.5219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6773 YYY= 0.8593 ZZZ= 1.2047 XYY= 4.9003 XXY= -17.0103 XXZ= 0.2544 XZZ= 1.1965 YZZ= 0.0102 YYZ= 0.7864 XYZ= 3.1663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.7204 YYYY= -89.7504 ZZZZ= -56.5313 XXXY= -24.0731 XXXZ= -10.0675 YYYX= -1.5901 YYYZ= -2.8073 ZZZX= -2.9723 ZZZY= -2.2349 XXYY= -105.4208 XXZZ= -102.5164 YYZZ= -22.2573 XXYZ= -4.6670 YYXZ= -1.5620 ZZXY= -0.5186 N-N= 1.625104649268D+02 E-N=-1.635003091253D+03 KE= 5.521063916347D+02 Exact polarizability: 62.709 1.605 47.047 -0.612 0.289 43.387 Approx polarizability: 79.765 4.765 68.588 -0.724 -1.719 65.734 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 -0.000098842 -0.000864199 -0.000092351 2 6 0.001517393 0.000174761 0.000138346 3 16 -0.000039007 0.000233795 -0.000121294 4 1 0.000103115 0.000036614 0.000015610 5 1 -0.000572951 0.000067815 0.000037282 6 1 -0.000703423 0.000049568 -0.000033402 7 8 0.000033153 0.000812995 0.000120861 8 1 -0.000366555 -0.000334283 -0.000047730 9 1 0.000053412 -0.000088266 -0.000008656 10 1 0.000073706 -0.000088800 -0.000008666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517393 RMS 0.000407522 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4835222551 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000262 -0.000066 -0.000009 Rot= 1.000000 0.000013 -0.000005 -0.000006 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) = -553.313171876 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.29996557D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.99D+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= 5.40D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.46D-02 5.09D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.27D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.68D-10 3.82D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.07 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 -- -88.84934 -19.13545 -10.23011 -10.20725 -7.93564 Alpha occ. eigenvalues -- -5.89954 -5.89607 -5.88942 -1.03478 -0.80530 Alpha occ. eigenvalues -- -0.70344 -0.61390 -0.52920 -0.49389 -0.43595 Alpha occ. eigenvalues -- -0.42152 -0.38463 -0.35800 -0.33836 -0.29204 Alpha occ. eigenvalues -- -0.24812 Alpha virt. eigenvalues -- -0.01249 0.00036 0.01439 0.03108 0.03901 Alpha virt. eigenvalues -- 0.05359 0.06725 0.06896 0.07583 0.08308 Alpha virt. eigenvalues -- 0.09698 0.10743 0.12921 0.13663 0.16201 Alpha virt. eigenvalues -- 0.16815 0.17503 0.18579 0.20519 0.21924 Alpha virt. eigenvalues -- 0.23748 0.24606 0.26580 0.29202 0.31334 Alpha virt. eigenvalues -- 0.32694 0.34105 0.34260 0.35388 0.38374 Alpha virt. eigenvalues -- 0.39445 0.40062 0.43732 0.45977 0.48202 Alpha virt. eigenvalues -- 0.49712 0.55566 0.56903 0.58093 0.59502 Alpha virt. eigenvalues -- 0.62274 0.64092 0.67302 0.69924 0.72181 Alpha virt. eigenvalues -- 0.77250 0.80656 0.83914 0.85440 0.90607 Alpha virt. eigenvalues -- 0.93661 0.98083 0.98723 1.03546 1.05189 Alpha virt. eigenvalues -- 1.10962 1.19840 1.21808 1.26400 1.27679 Alpha virt. eigenvalues -- 1.33295 1.39518 1.47136 1.48718 1.51423 Alpha virt. eigenvalues -- 1.53291 1.56490 1.60252 1.68973 1.71143 Alpha virt. eigenvalues -- 1.71864 1.74656 1.77759 1.89400 1.96632 Alpha virt. eigenvalues -- 2.03328 2.04610 2.05843 2.07665 2.15647 Alpha virt. eigenvalues -- 2.19839 2.21469 2.22480 2.24473 2.27692 Alpha virt. eigenvalues -- 2.28412 2.31485 2.34561 2.38094 2.39675 Alpha virt. eigenvalues -- 2.48324 2.49249 2.60352 2.67537 2.70848 Alpha virt. eigenvalues -- 2.75689 2.76577 2.80985 2.95508 3.12397 Alpha virt. eigenvalues -- 3.22333 3.24566 3.25568 3.34314 3.42115 Alpha virt. eigenvalues -- 3.43722 3.46819 3.49504 3.54426 3.56984 Alpha virt. eigenvalues -- 3.73424 3.89677 4.18139 4.20927 4.43711 Alpha virt. eigenvalues -- 4.99899 5.36405 5.77540 6.86547 6.97576 Alpha virt. eigenvalues -- 7.00565 7.13342 7.31051 7.91097 17.32896 Alpha virt. eigenvalues -- 17.37641 17.56701 23.86844 23.92356 49.93167 Alpha virt. eigenvalues -- 189.06705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017509 0.033376 0.095022 -0.006510 -0.005893 -0.025667 2 C 0.033376 5.426240 0.031622 -0.009900 0.371174 0.402392 3 S 0.095022 0.031622 15.851073 0.277972 -0.046244 -0.039094 4 H -0.006510 -0.009900 0.277972 0.656679 -0.007250 0.005319 5 H -0.005893 0.371174 -0.046244 -0.007250 0.575289 -0.030183 6 H -0.025667 0.402392 -0.039094 0.005319 -0.030183 0.546808 7 O 0.229318 -0.126192 0.018045 0.000032 0.003962 0.004999 8 H -0.004994 0.012282 -0.002713 -0.000026 -0.000343 -0.000511 9 H 0.411109 -0.026132 -0.002077 -0.001073 0.007070 -0.009459 10 H 0.462055 -0.069831 -0.013576 0.003681 -0.009300 0.007727 7 8 9 10 1 C 0.229318 -0.004994 0.411109 0.462055 2 C -0.126192 0.012282 -0.026132 -0.069831 3 S 0.018045 -0.002713 -0.002077 -0.013576 4 H 0.000032 -0.000026 -0.001073 0.003681 5 H 0.003962 -0.000343 0.007070 -0.009300 6 H 0.004999 -0.000511 -0.009459 0.007727 7 O 8.146620 0.241153 -0.042704 -0.045367 8 H 0.241153 0.503931 -0.007920 -0.005385 9 H -0.042704 -0.007920 0.608530 -0.058472 10 H -0.045367 -0.005385 -0.058472 0.624330 Mulliken charges: 1 1 C -0.205326 2 C -0.045031 3 S -0.170032 4 H 0.081077 5 H 0.141718 6 H 0.137668 7 O -0.429865 8 H 0.264527 9 H 0.121127 10 H 0.104137 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019939 2 C 0.234355 3 S -0.088955 7 O -0.165339 APT charges: 1 1 C 0.500520 2 C 0.136892 3 S -0.104606 4 H 0.015358 5 H -0.025233 6 H 0.000980 7 O -0.654471 8 H 0.244305 9 H -0.049872 10 H -0.063872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386775 2 C 0.112638 3 S -0.089248 7 O -0.410166 Electronic spatial extent (au): = 521.7930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1473 Y= -1.4651 Z= 0.4896 Tot= 1.9242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2994 YY= -32.9117 ZZ= -32.2368 XY= -3.5155 XZ= -2.1036 YZ= -1.5155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1501 YY= 0.2376 ZZ= 0.9125 XY= -3.5155 XZ= -2.1036 YZ= -1.5155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4389 YYY= 0.8718 ZZZ= 1.2061 XYY= 4.9539 XXY= -17.0355 XXZ= 0.2374 XZZ= 1.2057 YZZ= 0.0213 YYZ= 0.7880 XYZ= 3.1737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.3398 YYYY= -89.7709 ZZZZ= -56.5230 XXXY= -24.1595 XXXZ= -10.0572 YYYX= -1.6274 YYYZ= -2.8085 ZZZX= -2.9797 ZZZY= -2.2311 XXYY= -105.3492 XXZZ= -102.5350 YYZZ= -22.2461 XXYZ= -4.6473 YYXZ= -1.5558 ZZXY= -0.5464 N-N= 1.624835222551D+02 E-N=-1.634950700725D+03 KE= 5.521063396929D+02 Exact polarizability: 62.738 1.582 47.073 -0.606 0.294 43.387 Approx polarizability: 79.862 4.741 68.664 -0.701 -1.711 65.742 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 0.000096293 0.000860945 0.000091655 2 6 -0.001510914 -0.000149306 -0.000140108 3 16 0.000035544 -0.000237551 0.000121575 4 1 -0.000102823 -0.000038050 -0.000015211 5 1 0.000570180 -0.000075338 -0.000047741 6 1 0.000700701 -0.000061677 0.000046909 7 8 -0.000019437 -0.000824969 -0.000123132 8 1 0.000356548 0.000348458 0.000049232 9 1 -0.000053176 0.000088616 0.000008350 10 1 -0.000072917 0.000088872 0.000008471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510914 RMS 0.000407004 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4981477828 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000016 0.000007 0.000016 Rot= 1.000000 -0.000125 -0.000033 -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) = -553.313171514 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 0.29773837D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-10 3.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.49D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.90D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84955 -19.13535 -10.22990 -10.20713 -7.93584 Alpha occ. eigenvalues -- -5.89975 -5.89626 -5.88962 -1.03475 -0.80536 Alpha occ. eigenvalues -- -0.70360 -0.61381 -0.52944 -0.49377 -0.43600 Alpha occ. eigenvalues -- -0.42126 -0.38468 -0.35744 -0.33864 -0.29193 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01242 0.00042 0.01442 0.03108 0.03900 Alpha virt. eigenvalues -- 0.05363 0.06732 0.06898 0.07586 0.08308 Alpha virt. eigenvalues -- 0.09704 0.10734 0.12931 0.13666 0.16174 Alpha virt. eigenvalues -- 0.16861 0.17482 0.18612 0.20529 0.21880 Alpha virt. eigenvalues -- 0.23736 0.24594 0.26587 0.29210 0.31340 Alpha virt. eigenvalues -- 0.32694 0.34078 0.34268 0.35385 0.38379 Alpha virt. eigenvalues -- 0.39473 0.40086 0.43749 0.46008 0.48225 Alpha virt. eigenvalues -- 0.49723 0.55544 0.56927 0.58142 0.59558 Alpha virt. eigenvalues -- 0.62282 0.64080 0.67300 0.69904 0.72151 Alpha virt. eigenvalues -- 0.77310 0.80462 0.83901 0.85522 0.90727 Alpha virt. eigenvalues -- 0.93626 0.98114 0.98731 1.03591 1.05183 Alpha virt. eigenvalues -- 1.10990 1.19893 1.21804 1.26432 1.27696 Alpha virt. eigenvalues -- 1.33267 1.39545 1.47133 1.48690 1.51392 Alpha virt. eigenvalues -- 1.53340 1.56445 1.60240 1.68845 1.71028 Alpha virt. eigenvalues -- 1.71798 1.74791 1.77767 1.89397 1.96646 Alpha virt. eigenvalues -- 2.03293 2.04491 2.05883 2.07497 2.15721 Alpha virt. eigenvalues -- 2.19836 2.21464 2.22514 2.24408 2.27630 Alpha virt. eigenvalues -- 2.28427 2.31510 2.34496 2.38129 2.39573 Alpha virt. eigenvalues -- 2.48359 2.49218 2.60243 2.67702 2.70836 Alpha virt. eigenvalues -- 2.75585 2.76659 2.80941 2.95641 3.12474 Alpha virt. eigenvalues -- 3.22610 3.24745 3.25357 3.34443 3.42244 Alpha virt. eigenvalues -- 3.43732 3.47028 3.49525 3.54517 3.56961 Alpha virt. eigenvalues -- 3.73307 3.89631 4.18080 4.21098 4.43585 Alpha virt. eigenvalues -- 4.99902 5.36328 5.77816 6.86584 6.97498 Alpha virt. eigenvalues -- 7.00572 7.13513 7.31042 7.91155 17.32872 Alpha virt. eigenvalues -- 17.37623 17.56681 23.86870 23.92376 49.93172 Alpha virt. eigenvalues -- 189.06764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019308 0.030733 0.095050 -0.006204 -0.007188 -0.024983 2 C 0.030733 5.429190 0.031534 -0.010008 0.371221 0.401889 3 S 0.095050 0.031534 15.849734 0.277926 -0.045397 -0.038912 4 H -0.006204 -0.010008 0.277926 0.656425 -0.007235 0.005292 5 H -0.007188 0.371221 -0.045397 -0.007235 0.576086 -0.030248 6 H -0.024983 0.401889 -0.038912 0.005292 -0.030248 0.546729 7 O 0.230882 -0.126594 0.017964 0.000028 0.004171 0.004998 8 H -0.005718 0.012697 -0.002718 -0.000025 -0.000370 -0.000508 9 H 0.410449 -0.026739 -0.001951 -0.001088 0.007206 -0.009528 10 H 0.463216 -0.069883 -0.013626 0.003625 -0.009354 0.007680 7 8 9 10 1 C 0.230882 -0.005718 0.410449 0.463216 2 C -0.126594 0.012697 -0.026739 -0.069883 3 S 0.017964 -0.002718 -0.001951 -0.013626 4 H 0.000028 -0.000025 -0.001088 0.003625 5 H 0.004171 -0.000370 0.007206 -0.009354 6 H 0.004998 -0.000508 -0.009528 0.007680 7 O 8.145768 0.241845 -0.042426 -0.046026 8 H 0.241845 0.503243 -0.007884 -0.005304 9 H -0.042426 -0.007884 0.609261 -0.058408 10 H -0.046026 -0.005304 -0.058408 0.624096 Mulliken charges: 1 1 C -0.205543 2 C -0.044040 3 S -0.169603 4 H 0.081264 5 H 0.141109 6 H 0.137590 7 O -0.430610 8 H 0.264741 9 H 0.121108 10 H 0.103984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019548 2 C 0.234659 3 S -0.088339 7 O -0.165869 APT charges: 1 1 C 0.500860 2 C 0.136413 3 S -0.103132 4 H 0.015591 5 H -0.025905 6 H 0.001158 7 O -0.655707 8 H 0.244991 9 H -0.050502 10 H -0.063768 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386590 2 C 0.111667 3 S -0.087541 7 O -0.410715 Electronic spatial extent (au): = 521.7819 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1480 Y= -1.4633 Z= 0.4906 Tot= 1.9235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2403 YY= -32.9255 ZZ= -32.2432 XY= -3.4867 XZ= -2.0863 YZ= -1.5313 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1040 YY= 0.2109 ZZ= 0.8931 XY= -3.4867 XZ= -2.0863 YZ= -1.5313 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5491 YYY= 0.8667 ZZZ= 1.2090 XYY= 4.9284 XXY= -17.0261 XXZ= 0.2666 XZZ= 1.1978 YZZ= 0.0137 YYZ= 0.7845 XYZ= 3.1630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5086 YYYY= -89.7495 ZZZZ= -56.5266 XXXY= -24.1145 XXXZ= -10.0713 YYYX= -1.6122 YYYZ= -2.8402 ZZZX= -3.0005 ZZZY= -2.2316 XXYY= -105.3787 XXZZ= -102.5274 YYZZ= -22.2611 XXYZ= -4.6729 YYXZ= -1.5389 ZZXY= -0.5233 N-N= 1.624981477828D+02 E-N=-1.634979182468D+03 KE= 5.521064176986D+02 Exact polarizability: 62.722 1.589 47.063 -0.567 0.293 43.394 Approx polarizability: 79.810 4.744 68.631 -0.630 -1.710 65.752 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 -0.000058320 0.000056232 -0.000754578 2 6 0.000103697 -0.000083953 0.001031095 3 16 0.000018258 0.000005117 0.000157405 4 1 -0.000025919 -0.000019745 -0.000003431 5 1 -0.000459952 0.000240952 -0.000016508 6 1 0.000392478 -0.000258263 -0.000083548 7 8 0.000023022 0.000058589 -0.000342592 8 1 0.000003394 0.000004313 -0.000010361 9 1 0.000630791 -0.000198030 -0.000006986 10 1 -0.000627448 0.000194789 0.000029505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031095 RMS 0.000325159 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4958789929 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000016 -0.000007 -0.000016 Rot= 1.000000 0.000125 0.000033 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) = -553.313171507 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.29966085D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.36D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84950 -19.13536 -10.22997 -10.20714 -7.93579 Alpha occ. eigenvalues -- -5.89969 -5.89622 -5.88957 -1.03473 -0.80537 Alpha occ. eigenvalues -- -0.70361 -0.61382 -0.52939 -0.49389 -0.43543 Alpha occ. eigenvalues -- -0.42176 -0.38503 -0.35756 -0.33827 -0.29196 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01240 0.00040 0.01445 0.03111 0.03903 Alpha virt. eigenvalues -- 0.05359 0.06733 0.06895 0.07583 0.08309 Alpha virt. eigenvalues -- 0.09701 0.10731 0.12928 0.13667 0.16208 Alpha virt. eigenvalues -- 0.16813 0.17508 0.18618 0.20525 0.21917 Alpha virt. eigenvalues -- 0.23736 0.24610 0.26597 0.29213 0.31338 Alpha virt. eigenvalues -- 0.32700 0.34096 0.34257 0.35385 0.38348 Alpha virt. eigenvalues -- 0.39459 0.40082 0.43771 0.45979 0.48227 Alpha virt. eigenvalues -- 0.49725 0.55599 0.56885 0.58162 0.59541 Alpha virt. eigenvalues -- 0.62277 0.64069 0.67327 0.69926 0.72208 Alpha virt. eigenvalues -- 0.77258 0.80465 0.83925 0.85463 0.90774 Alpha virt. eigenvalues -- 0.93622 0.98165 0.98688 1.03610 1.05184 Alpha virt. eigenvalues -- 1.10990 1.19870 1.21822 1.26399 1.27695 Alpha virt. eigenvalues -- 1.33273 1.39522 1.47109 1.48679 1.51398 Alpha virt. eigenvalues -- 1.53318 1.56546 1.60174 1.68860 1.71037 Alpha virt. eigenvalues -- 1.71816 1.74717 1.77789 1.89472 1.96664 Alpha virt. eigenvalues -- 2.03329 2.04473 2.05839 2.07474 2.15750 Alpha virt. eigenvalues -- 2.19865 2.21450 2.22525 2.24420 2.27642 Alpha virt. eigenvalues -- 2.28312 2.31489 2.34592 2.38091 2.39600 Alpha virt. eigenvalues -- 2.48372 2.49236 2.60253 2.67608 2.70886 Alpha virt. eigenvalues -- 2.75562 2.76690 2.81036 2.95637 3.12501 Alpha virt. eigenvalues -- 3.22375 3.24928 3.25339 3.34359 3.42232 Alpha virt. eigenvalues -- 3.43717 3.46953 3.49497 3.54500 3.56978 Alpha virt. eigenvalues -- 3.73349 3.89632 4.18086 4.21094 4.43627 Alpha virt. eigenvalues -- 4.99897 5.36307 5.77789 6.86580 6.97488 Alpha virt. eigenvalues -- 7.00574 7.13510 7.31046 7.91135 17.32882 Alpha virt. eigenvalues -- 17.37618 17.56695 23.86878 23.92365 49.93171 Alpha virt. eigenvalues -- 189.06744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013775 0.034712 0.095180 -0.006569 -0.005583 -0.027211 2 C 0.034712 5.426261 0.031777 -0.009959 0.371178 0.402833 3 S 0.095180 0.031777 15.849435 0.278014 -0.046277 -0.038313 4 H -0.006569 -0.009959 0.278014 0.656612 -0.007196 0.005282 5 H -0.005583 0.371178 -0.046277 -0.007196 0.575336 -0.030288 6 H -0.027211 0.402833 -0.038313 0.005282 -0.030288 0.547024 7 O 0.230964 -0.126889 0.017997 0.000039 0.003973 0.005222 8 H -0.005634 0.012653 -0.002712 -0.000026 -0.000343 -0.000537 9 H 0.412669 -0.026483 -0.002122 -0.001059 0.007031 -0.009509 10 H 0.461844 -0.070905 -0.013410 0.003747 -0.009345 0.007882 7 8 9 10 1 C 0.230964 -0.005634 0.412669 0.461844 2 C -0.126889 0.012653 -0.026483 -0.070905 3 S 0.017997 -0.002712 -0.002122 -0.013410 4 H 0.000039 -0.000026 -0.001059 0.003747 5 H 0.003973 -0.000343 0.007031 -0.009345 6 H 0.005222 -0.000537 -0.009509 0.007882 7 O 8.145794 0.241834 -0.043365 -0.044971 8 H 0.241834 0.503278 -0.007838 -0.005389 9 H -0.043365 -0.007838 0.608364 -0.058434 10 H -0.044971 -0.005389 -0.058434 0.625192 Mulliken charges: 1 1 C -0.204147 2 C -0.045177 3 S -0.169570 4 H 0.081116 5 H 0.141513 6 H 0.137615 7 O -0.430597 8 H 0.264714 9 H 0.120746 10 H 0.103788 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020388 2 C 0.233950 3 S -0.088454 7 O -0.165883 APT charges: 1 1 C 0.501265 2 C 0.136019 3 S -0.103182 4 H 0.015564 5 H -0.025176 6 H 0.000787 7 O -0.655769 8 H 0.244951 9 H -0.049854 10 H -0.064604 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386807 2 C 0.111630 3 S -0.087618 7 O -0.410819 Electronic spatial extent (au): = 521.7887 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1502 Y= -1.4626 Z= 0.4898 Tot= 1.9241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2455 YY= -32.9302 ZZ= -32.2368 XY= -3.4854 XZ= -2.1227 YZ= -1.5061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1080 YY= 0.2073 ZZ= 0.9007 XY= -3.4854 XZ= -2.1227 YZ= -1.5061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5672 YYY= 0.8652 ZZZ= 1.2018 XYY= 4.9257 XXY= -17.0204 XXZ= 0.2252 XZZ= 1.2044 YZZ= 0.0181 YYZ= 0.7898 XYZ= 3.1770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5521 YYYY= -89.7715 ZZZZ= -56.5279 XXXY= -24.1199 XXXZ= -10.0536 YYYX= -1.6051 YYYZ= -2.7756 ZZZX= -2.9515 ZZZY= -2.2345 XXYY= -105.3912 XXZZ= -102.5238 YYZZ= -22.2424 XXYZ= -4.6414 YYXZ= -1.5788 ZZXY= -0.5415 N-N= 1.624958789929D+02 E-N=-1.634974699081D+03 KE= 5.521063425795D+02 Exact polarizability: 62.724 1.598 47.056 -0.651 0.291 43.380 Approx polarizability: 79.815 4.761 68.620 -0.795 -1.719 65.725 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 0.000058579 -0.000073522 0.000751946 2 6 -0.000104603 0.000097056 -0.001028274 3 16 -0.000018533 -0.000006712 -0.000157261 4 1 0.000026418 0.000018237 0.000003822 5 1 0.000458417 -0.000243160 0.000010609 6 1 -0.000394290 0.000255946 0.000088628 7 8 -0.000022281 -0.000054505 0.000342600 8 1 -0.000003207 -0.000002929 0.000009898 9 1 -0.000629495 0.000200530 0.000015532 10 1 0.000628995 -0.000190941 -0.000037500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028274 RMS 0.000324937 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5012361206 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000245 -0.000004 0.000003 Rot= 1.000000 -0.000000 0.000005 -0.000044 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) = -553.313169123 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 0.29866475D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.98D+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= 5.35D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13483 -10.22988 -10.20727 -7.93582 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03422 -0.80552 Alpha occ. eigenvalues -- -0.70370 -0.61394 -0.52917 -0.49402 -0.43597 Alpha occ. eigenvalues -- -0.42151 -0.38496 -0.35706 -0.33854 -0.29156 Alpha occ. eigenvalues -- -0.24823 Alpha virt. eigenvalues -- -0.01244 0.00042 0.01442 0.03108 0.03905 Alpha virt. eigenvalues -- 0.05359 0.06729 0.06897 0.07579 0.08302 Alpha virt. eigenvalues -- 0.09696 0.10735 0.12927 0.13662 0.16185 Alpha virt. eigenvalues -- 0.16841 0.17519 0.18603 0.20515 0.21931 Alpha virt. eigenvalues -- 0.23746 0.24622 0.26609 0.29209 0.31337 Alpha virt. eigenvalues -- 0.32695 0.34090 0.34270 0.35365 0.38386 Alpha virt. eigenvalues -- 0.39445 0.40092 0.43762 0.46016 0.48216 Alpha virt. eigenvalues -- 0.49704 0.55588 0.57008 0.58214 0.59525 Alpha virt. eigenvalues -- 0.62291 0.64210 0.67268 0.69912 0.72178 Alpha virt. eigenvalues -- 0.77252 0.80540 0.83985 0.85447 0.90608 Alpha virt. eigenvalues -- 0.93650 0.98161 0.98728 1.03679 1.05194 Alpha virt. eigenvalues -- 1.11032 1.19785 1.21843 1.26458 1.27715 Alpha virt. eigenvalues -- 1.33300 1.39548 1.47111 1.48710 1.51414 Alpha virt. eigenvalues -- 1.53511 1.56339 1.60165 1.68825 1.71078 Alpha virt. eigenvalues -- 1.71843 1.74772 1.77842 1.89412 1.96692 Alpha virt. eigenvalues -- 2.03342 2.04602 2.06002 2.07525 2.15724 Alpha virt. eigenvalues -- 2.19820 2.21400 2.22534 2.24436 2.27731 Alpha virt. eigenvalues -- 2.28290 2.31419 2.34604 2.38124 2.39442 Alpha virt. eigenvalues -- 2.48330 2.49583 2.60179 2.67408 2.70864 Alpha virt. eigenvalues -- 2.75636 2.76726 2.81157 2.95761 3.12478 Alpha virt. eigenvalues -- 3.22474 3.24720 3.25613 3.34200 3.42282 Alpha virt. eigenvalues -- 3.43597 3.47025 3.49410 3.54515 3.56988 Alpha virt. eigenvalues -- 3.73328 3.89620 4.18242 4.21024 4.44014 Alpha virt. eigenvalues -- 4.99946 5.36064 5.77881 6.86656 6.97434 Alpha virt. eigenvalues -- 7.00636 7.13692 7.31113 7.91134 17.32870 Alpha virt. eigenvalues -- 17.37624 17.56674 23.86919 23.92361 49.93224 Alpha virt. eigenvalues -- 189.06744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015294 0.030719 0.095635 -0.006456 -0.006390 -0.026081 2 C 0.030719 5.429684 0.031234 -0.009835 0.371270 0.402407 3 S 0.095635 0.031234 15.849861 0.277981 -0.045997 -0.038723 4 H -0.006456 -0.009835 0.277981 0.656406 -0.007215 0.005287 5 H -0.006390 0.371270 -0.045997 -0.007215 0.575507 -0.030098 6 H -0.026081 0.402407 -0.038723 0.005287 -0.030098 0.546673 7 O 0.231424 -0.126866 0.017926 0.000030 0.004043 0.005078 8 H -0.005875 0.012821 -0.002685 -0.000026 -0.000361 -0.000521 9 H 0.411907 -0.026570 -0.001998 -0.001064 0.007103 -0.009463 10 H 0.462916 -0.070265 -0.013578 0.003652 -0.009320 0.007753 7 8 9 10 1 C 0.231424 -0.005875 0.411907 0.462916 2 C -0.126866 0.012821 -0.026570 -0.070265 3 S 0.017926 -0.002685 -0.001998 -0.013578 4 H 0.000030 -0.000026 -0.001064 0.003652 5 H 0.004043 -0.000361 0.007103 -0.009320 6 H 0.005078 -0.000521 -0.009463 0.007753 7 O 8.147487 0.242126 -0.043363 -0.046018 8 H 0.242126 0.503103 -0.007861 -0.005337 9 H -0.043363 -0.007861 0.609144 -0.058302 10 H -0.046018 -0.005337 -0.058302 0.624755 Mulliken charges: 1 1 C -0.203093 2 C -0.044598 3 S -0.169654 4 H 0.081239 5 H 0.141459 6 H 0.137688 7 O -0.431868 8 H 0.264616 9 H 0.120467 10 H 0.103744 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021118 2 C 0.234549 3 S -0.088415 7 O -0.167252 APT charges: 1 1 C 0.502132 2 C 0.136063 3 S -0.103373 4 H 0.015586 5 H -0.025046 6 H 0.001373 7 O -0.657402 8 H 0.244952 9 H -0.050220 10 H -0.064065 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387847 2 C 0.112391 3 S -0.087787 7 O -0.412450 Electronic spatial extent (au): = 521.8093 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1468 Y= -1.4618 Z= 0.4907 Tot= 1.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2369 YY= -32.9298 ZZ= -32.2324 XY= -3.4944 XZ= -2.1048 YZ= -1.5203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1039 YY= 0.2032 ZZ= 0.9006 XY= -3.4944 XZ= -2.1048 YZ= -1.5203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6049 YYY= 0.8515 ZZZ= 1.2065 XYY= 4.9128 XXY= -17.0338 XXZ= 0.2448 XZZ= 1.2004 YZZ= 0.0185 YYZ= 0.7859 XYZ= 3.1680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.2438 YYYY= -89.7010 ZZZZ= -56.5165 XXXY= -24.1053 XXXZ= -10.0619 YYYX= -1.6229 YYYZ= -2.8078 ZZZX= -2.9815 ZZZY= -2.2284 XXYY= -105.4283 XXZZ= -102.5345 YYZZ= -22.2334 XXYZ= -4.6635 YYXZ= -1.5558 ZZXY= -0.5463 N-N= 1.625012361206D+02 E-N=-1.634988901485D+03 KE= 5.521081691857D+02 Exact polarizability: 62.744 1.582 47.035 -0.608 0.289 43.387 Approx polarizability: 79.833 4.728 68.567 -0.710 -1.720 65.733 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 0.002232791 -0.001011879 -0.000137117 2 6 -0.000669564 -0.000134016 -0.000006562 3 16 -0.000038340 -0.000050328 0.000010537 4 1 -0.000004451 -0.000009217 -0.000002033 5 1 0.000132729 0.000157507 -0.000106960 6 1 0.000157228 0.000128738 0.000134693 7 8 0.000113155 0.001158547 0.000149385 8 1 -0.000378543 -0.000340708 -0.000049245 9 1 -0.000758219 0.000045685 0.000011954 10 1 -0.000786784 0.000055670 -0.000004653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232791 RMS 0.000561258 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4927700581 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= 1.02D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000245 0.000004 -0.000003 Rot= 1.000000 0.000000 -0.000005 0.000044 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) = -553.313169108 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 0.29954057D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.96D+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= 5.35D+00 5.63D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.39D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.63D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.55D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.95D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84952 -19.13589 -10.22999 -10.20700 -7.93581 Alpha occ. eigenvalues -- -5.89972 -5.89624 -5.88959 -1.03526 -0.80521 Alpha occ. eigenvalues -- -0.70351 -0.61370 -0.52965 -0.49364 -0.43544 Alpha occ. eigenvalues -- -0.42154 -0.38477 -0.35793 -0.33837 -0.29232 Alpha occ. eigenvalues -- -0.24818 Alpha virt. eigenvalues -- -0.01238 0.00039 0.01444 0.03111 0.03898 Alpha virt. eigenvalues -- 0.05363 0.06737 0.06895 0.07590 0.08314 Alpha virt. eigenvalues -- 0.09710 0.10730 0.12932 0.13671 0.16196 Alpha virt. eigenvalues -- 0.16837 0.17471 0.18621 0.20539 0.21869 Alpha virt. eigenvalues -- 0.23726 0.24582 0.26576 0.29214 0.31340 Alpha virt. eigenvalues -- 0.32698 0.34084 0.34257 0.35404 0.38341 Alpha virt. eigenvalues -- 0.39486 0.40077 0.43758 0.45971 0.48237 Alpha virt. eigenvalues -- 0.49742 0.55555 0.56801 0.58092 0.59573 Alpha virt. eigenvalues -- 0.62268 0.63941 0.67359 0.69921 0.72182 Alpha virt. eigenvalues -- 0.77317 0.80388 0.83840 0.85546 0.90882 Alpha virt. eigenvalues -- 0.93598 0.98122 0.98690 1.03522 1.05172 Alpha virt. eigenvalues -- 1.10949 1.19981 1.21783 1.26377 1.27676 Alpha virt. eigenvalues -- 1.33236 1.39516 1.47131 1.48660 1.51378 Alpha virt. eigenvalues -- 1.53150 1.56660 1.60243 1.68890 1.70977 Alpha virt. eigenvalues -- 1.71768 1.74738 1.77712 1.89457 1.96622 Alpha virt. eigenvalues -- 2.03273 2.04364 2.05726 2.07443 2.15744 Alpha virt. eigenvalues -- 2.19886 2.21514 2.22506 2.24392 2.27542 Alpha virt. eigenvalues -- 2.28441 2.31586 2.34481 2.38094 2.39735 Alpha virt. eigenvalues -- 2.48320 2.48954 2.60316 2.67900 2.70848 Alpha virt. eigenvalues -- 2.75515 2.76623 2.80815 2.95512 3.12507 Alpha virt. eigenvalues -- 3.22530 3.24918 3.25109 3.34587 3.42191 Alpha virt. eigenvalues -- 3.43861 3.46958 3.49607 3.54504 3.56955 Alpha virt. eigenvalues -- 3.73329 3.89646 4.17929 4.21164 4.43190 Alpha virt. eigenvalues -- 4.99855 5.36572 5.77719 6.86506 6.97551 Alpha virt. eigenvalues -- 7.00513 7.13331 7.30975 7.91156 17.32883 Alpha virt. eigenvalues -- 17.37618 17.56701 23.86833 23.92382 49.93118 Alpha virt. eigenvalues -- 189.06765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017867 0.034614 0.094637 -0.006315 -0.006360 -0.026097 2 C 0.034614 5.425894 0.032040 -0.010133 0.371114 0.402306 3 S 0.094637 0.032040 15.849305 0.277959 -0.045675 -0.038500 4 H -0.006315 -0.010133 0.277959 0.656630 -0.007216 0.005286 5 H -0.006360 0.371114 -0.045675 -0.007216 0.575915 -0.030439 6 H -0.026097 0.402306 -0.038500 0.005286 -0.030439 0.547079 7 O 0.230415 -0.126614 0.018034 0.000037 0.004099 0.005140 8 H -0.005481 0.012527 -0.002744 -0.000026 -0.000351 -0.000524 9 H 0.411221 -0.026647 -0.002078 -0.001083 0.007134 -0.009575 10 H 0.462164 -0.070529 -0.013460 0.003720 -0.009380 0.007809 7 8 9 10 1 C 0.230415 -0.005481 0.411221 0.462164 2 C -0.126614 0.012527 -0.026647 -0.070529 3 S 0.018034 -0.002744 -0.002078 -0.013460 4 H 0.000037 -0.000026 -0.001083 0.003720 5 H 0.004099 -0.000351 0.007134 -0.009380 6 H 0.005140 -0.000524 -0.009575 0.007809 7 O 8.144085 0.241559 -0.042435 -0.044986 8 H 0.241559 0.503412 -0.007861 -0.005356 9 H -0.042435 -0.007861 0.608475 -0.058546 10 H -0.044986 -0.005356 -0.058546 0.624527 Mulliken charges: 1 1 C -0.206665 2 C -0.044572 3 S -0.169518 4 H 0.081141 5 H 0.141160 6 H 0.137513 7 O -0.429335 8 H 0.264844 9 H 0.121396 10 H 0.104037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018768 2 C 0.234100 3 S -0.088377 7 O -0.164491 APT charges: 1 1 C 0.499980 2 C 0.136372 3 S -0.102937 4 H 0.015569 5 H -0.026042 6 H 0.000568 7 O -0.654082 8 H 0.244998 9 H -0.050127 10 H -0.064298 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385554 2 C 0.110898 3 S -0.087368 7 O -0.409084 Electronic spatial extent (au): = 521.7612 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1513 Y= -1.4641 Z= 0.4898 Tot= 1.9259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2488 YY= -32.9258 ZZ= -32.2475 XY= -3.4776 XZ= -2.1041 YZ= -1.5171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1081 YY= 0.2149 ZZ= 0.8932 XY= -3.4776 XZ= -2.1041 YZ= -1.5171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5113 YYY= 0.8807 ZZZ= 1.2043 XYY= 4.9412 XXY= -17.0125 XXZ= 0.2470 XZZ= 1.2017 YZZ= 0.0135 YYZ= 0.7884 XYZ= 3.1721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.8161 YYYY= -89.8203 ZZZZ= -56.5379 XXXY= -24.1283 XXXZ= -10.0629 YYYX= -1.5939 YYYZ= -2.8080 ZZZX= -2.9704 ZZZY= -2.2376 XXYY= -105.3417 XXZZ= -102.5169 YYZZ= -22.2700 XXYZ= -4.6508 YYXZ= -1.5619 ZZXY= -0.5185 N-N= 1.624927700581D+02 E-N=-1.634964931909D+03 KE= 5.521045785182D+02 Exact polarizability: 62.703 1.605 47.085 -0.610 0.295 43.387 Approx polarizability: 79.793 4.777 68.685 -0.716 -1.709 65.744 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 -0.002238370 0.000983611 0.000134008 2 6 0.000665510 0.000140973 0.000007505 3 16 0.000037863 0.000049264 -0.000010255 4 1 0.000004959 0.000007891 0.000002402 5 1 -0.000133404 -0.000158515 0.000106760 6 1 -0.000158289 -0.000129607 -0.000133911 7 8 -0.000098419 -0.001161662 -0.000150383 8 1 0.000373673 0.000351108 0.000050068 9 1 0.000758727 -0.000037775 -0.000001021 10 1 0.000787750 -0.000045288 -0.000005172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238370 RMS 0.000560466 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4975982625 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000052 -0.000194 -0.000017 Rot= 1.000000 -0.000003 -0.000001 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313168315 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.30082348D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.97D+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= 5.36D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.47D-02 5.10D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.22D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.55D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84946 -19.13542 -10.22987 -10.20720 -7.93576 Alpha occ. eigenvalues -- -5.89967 -5.89619 -5.88954 -1.03485 -0.80535 Alpha occ. eigenvalues -- -0.70353 -0.61351 -0.52940 -0.49441 -0.43537 Alpha occ. eigenvalues -- -0.42144 -0.38525 -0.35731 -0.33849 -0.29204 Alpha occ. eigenvalues -- -0.24812 Alpha virt. eigenvalues -- -0.01241 0.00039 0.01446 0.03108 0.03906 Alpha virt. eigenvalues -- 0.05366 0.06730 0.06883 0.07571 0.08300 Alpha virt. eigenvalues -- 0.09705 0.10742 0.12916 0.13666 0.16252 Alpha virt. eigenvalues -- 0.16861 0.17498 0.18622 0.20524 0.21850 Alpha virt. eigenvalues -- 0.23735 0.24597 0.26596 0.29197 0.31329 Alpha virt. eigenvalues -- 0.32676 0.34106 0.34256 0.35355 0.38354 Alpha virt. eigenvalues -- 0.39473 0.40091 0.43768 0.45985 0.48145 Alpha virt. eigenvalues -- 0.49685 0.55565 0.56965 0.58166 0.59611 Alpha virt. eigenvalues -- 0.62283 0.64037 0.67304 0.69877 0.72169 Alpha virt. eigenvalues -- 0.77285 0.80492 0.83925 0.85490 0.90919 Alpha virt. eigenvalues -- 0.93597 0.98121 0.98693 1.03582 1.05127 Alpha virt. eigenvalues -- 1.11019 1.19820 1.21794 1.26425 1.27696 Alpha virt. eigenvalues -- 1.33251 1.39560 1.47077 1.48687 1.51369 Alpha virt. eigenvalues -- 1.53297 1.56490 1.60016 1.68841 1.70959 Alpha virt. eigenvalues -- 1.71767 1.74879 1.77726 1.89420 1.96550 Alpha virt. eigenvalues -- 2.03244 2.04576 2.05921 2.07603 2.15842 Alpha virt. eigenvalues -- 2.19836 2.21450 2.22506 2.24397 2.27608 Alpha virt. eigenvalues -- 2.28111 2.31396 2.34508 2.38106 2.39415 Alpha virt. eigenvalues -- 2.48467 2.49262 2.60252 2.67795 2.70914 Alpha virt. eigenvalues -- 2.75463 2.76580 2.81096 2.95599 3.12503 Alpha virt. eigenvalues -- 3.22124 3.24902 3.25327 3.34714 3.42294 Alpha virt. eigenvalues -- 3.43729 3.46966 3.49492 3.54478 3.56985 Alpha virt. eigenvalues -- 3.73461 3.89692 4.18064 4.21353 4.43164 Alpha virt. eigenvalues -- 4.99905 5.36361 5.77776 6.86572 6.97492 Alpha virt. eigenvalues -- 7.00569 7.13467 7.31033 7.91147 17.32872 Alpha virt. eigenvalues -- 17.37641 17.56695 23.86789 23.92332 49.93171 Alpha virt. eigenvalues -- 189.06754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016413 0.034445 0.094227 -0.006490 -0.006897 -0.026551 2 C 0.034445 5.425657 0.031719 -0.009590 0.371598 0.402642 3 S 0.094227 0.031719 15.851059 0.277805 -0.046165 -0.038845 4 H -0.006490 -0.009590 0.277805 0.656510 -0.007236 0.005288 5 H -0.006897 0.371598 -0.046165 -0.007236 0.575573 -0.029573 6 H -0.026551 0.402642 -0.038845 0.005288 -0.029573 0.546645 7 O 0.230830 -0.126940 0.018021 0.000034 0.004073 0.005112 8 H -0.005646 0.012609 -0.002712 -0.000026 -0.000359 -0.000525 9 H 0.411751 -0.026898 -0.002000 -0.001071 0.007142 -0.009523 10 H 0.462521 -0.070451 -0.013495 0.003693 -0.009369 0.007797 7 8 9 10 1 C 0.230830 -0.005646 0.411751 0.462521 2 C -0.126940 0.012609 -0.026898 -0.070451 3 S 0.018021 -0.002712 -0.002000 -0.013495 4 H 0.000034 -0.000026 -0.001071 0.003693 5 H 0.004073 -0.000359 0.007142 -0.009369 6 H 0.005112 -0.000525 -0.009523 0.007797 7 O 8.145773 0.241813 -0.042916 -0.045505 8 H 0.241813 0.503304 -0.007854 -0.005346 9 H -0.042916 -0.007854 0.608718 -0.058250 10 H -0.045505 -0.005346 -0.058250 0.624574 Mulliken charges: 1 1 C -0.204604 2 C -0.044791 3 S -0.169614 4 H 0.081083 5 H 0.141214 6 H 0.137532 7 O -0.430295 8 H 0.264743 9 H 0.120901 10 H 0.103832 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020128 2 C 0.233955 3 S -0.088531 7 O -0.165552 APT charges: 1 1 C 0.500802 2 C 0.136217 3 S -0.103768 4 H 0.015564 5 H -0.025090 6 H 0.001395 7 O -0.655693 8 H 0.244988 9 H -0.050181 10 H -0.064233 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386387 2 C 0.112522 3 S -0.088205 7 O -0.410705 Electronic spatial extent (au): = 521.7636 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1501 Y= -1.4657 Z= 0.4903 Tot= 1.9265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2535 YY= -32.9572 ZZ= -32.2168 XY= -3.4849 XZ= -2.1042 YZ= -1.5239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1110 YY= 0.1853 ZZ= 0.9257 XY= -3.4849 XZ= -2.1042 YZ= -1.5239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5634 YYY= 0.8331 ZZZ= 1.2133 XYY= 4.9230 XXY= -17.0165 XXZ= 0.2467 XZZ= 1.2052 YZZ= 0.0374 YYZ= 0.7800 XYZ= 3.1694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.6542 YYYY= -89.8057 ZZZZ= -56.5347 XXXY= -24.1108 XXXZ= -10.0628 YYYX= -1.5985 YYYZ= -2.8150 ZZZX= -2.9772 ZZZY= -2.2292 XXYY= -105.3753 XXZZ= -102.5371 YYZZ= -22.2440 XXYZ= -4.6547 YYXZ= -1.5573 ZZXY= -0.5293 N-N= 1.624975982625D+02 E-N=-1.634978504122D+03 KE= 5.521065025451D+02 Exact polarizability: 62.759 1.586 47.024 -0.610 0.287 43.412 Approx polarizability: 79.866 4.743 68.560 -0.715 -1.726 65.794 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 -0.000619459 0.000304817 0.000014308 2 6 0.000312207 -0.001449842 -0.000119185 3 16 -0.000114706 -0.000090503 0.000001990 4 1 -0.000002756 -0.000015638 -0.000005741 5 1 0.000007605 0.000873986 -0.000565621 6 1 0.000052145 0.000735430 0.000712686 7 8 0.000054808 -0.000125545 -0.000017119 8 1 0.000066176 0.000061639 0.000008937 9 1 0.000124453 -0.000163753 0.000081620 10 1 0.000119529 -0.000130591 -0.000111875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449842 RMS 0.000406927 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4963085198 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000052 0.000194 0.000017 Rot= 1.000000 0.000003 0.000001 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313168275 A.U. after 8 cycles NFock= 8 Conv=0.17D-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 0.29655294D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.34D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.40D-02 5.04D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 1.02D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.63D-10 3.77D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.56D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84958 -19.13530 -10.22999 -10.20707 -7.93587 Alpha occ. eigenvalues -- -5.89977 -5.89629 -5.88964 -1.03463 -0.80538 Alpha occ. eigenvalues -- -0.70369 -0.61413 -0.52943 -0.49325 -0.43605 Alpha occ. eigenvalues -- -0.42160 -0.38445 -0.35769 -0.33841 -0.29185 Alpha occ. eigenvalues -- -0.24829 Alpha virt. eigenvalues -- -0.01241 0.00043 0.01440 0.03111 0.03897 Alpha virt. eigenvalues -- 0.05356 0.06736 0.06909 0.07599 0.08317 Alpha virt. eigenvalues -- 0.09700 0.10723 0.12942 0.13667 0.16128 Alpha virt. eigenvalues -- 0.16819 0.17493 0.18603 0.20529 0.21948 Alpha virt. eigenvalues -- 0.23737 0.24608 0.26586 0.29226 0.31349 Alpha virt. eigenvalues -- 0.32719 0.34067 0.34270 0.35415 0.38374 Alpha virt. eigenvalues -- 0.39458 0.40078 0.43753 0.46003 0.48305 Alpha virt. eigenvalues -- 0.49768 0.55581 0.56842 0.58138 0.59492 Alpha virt. eigenvalues -- 0.62276 0.64113 0.67324 0.69951 0.72191 Alpha virt. eigenvalues -- 0.77284 0.80436 0.83900 0.85503 0.90571 Alpha virt. eigenvalues -- 0.93653 0.98162 0.98726 1.03620 1.05237 Alpha virt. eigenvalues -- 1.10961 1.19942 1.21834 1.26409 1.27696 Alpha virt. eigenvalues -- 1.33288 1.39504 1.47165 1.48683 1.51426 Alpha virt. eigenvalues -- 1.53362 1.56503 1.60405 1.68873 1.71110 Alpha virt. eigenvalues -- 1.71844 1.74625 1.77827 1.89448 1.96760 Alpha virt. eigenvalues -- 2.03371 2.04389 2.05798 2.07376 2.15625 Alpha virt. eigenvalues -- 2.19859 2.21461 2.22533 2.24433 2.27651 Alpha virt. eigenvalues -- 2.28614 2.31622 2.34581 2.38111 2.39779 Alpha virt. eigenvalues -- 2.48270 2.49189 2.60243 2.67522 2.70795 Alpha virt. eigenvalues -- 2.75657 2.76805 2.80872 2.95678 3.12483 Alpha virt. eigenvalues -- 3.22840 3.24810 3.25347 3.34084 3.42179 Alpha virt. eigenvalues -- 3.43728 3.47015 3.49524 3.54536 3.56957 Alpha virt. eigenvalues -- 3.73198 3.89574 4.18097 4.20824 4.44050 Alpha virt. eigenvalues -- 4.99895 5.36273 5.77828 6.86593 6.97494 Alpha virt. eigenvalues -- 7.00579 7.13556 7.31056 7.91144 17.32882 Alpha virt. eigenvalues -- 17.37601 17.56681 23.86958 23.92417 49.93172 Alpha virt. eigenvalues -- 189.06756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016567 0.031037 0.096013 -0.006279 -0.005849 -0.025626 2 C 0.031037 5.429735 0.031609 -0.010379 0.370760 0.402049 3 S 0.096013 0.031609 15.848092 0.278130 -0.045508 -0.038378 4 H -0.006279 -0.010379 0.278130 0.656533 -0.007197 0.005287 5 H -0.005849 0.370760 -0.045508 -0.007197 0.575898 -0.030975 6 H -0.025626 0.402049 -0.038378 0.005287 -0.030975 0.547149 7 O 0.231016 -0.126519 0.017937 0.000033 0.004068 0.005104 8 H -0.005702 0.012734 -0.002716 -0.000026 -0.000353 -0.000519 9 H 0.411371 -0.026312 -0.002078 -0.001075 0.007095 -0.009516 10 H 0.462553 -0.070333 -0.013547 0.003679 -0.009332 0.007765 7 8 9 10 1 C 0.231016 -0.005702 0.411371 0.462553 2 C -0.126519 0.012734 -0.026312 -0.070333 3 S 0.017937 -0.002716 -0.002078 -0.013547 4 H 0.000033 -0.000026 -0.001075 0.003679 5 H 0.004068 -0.000353 0.007095 -0.009332 6 H 0.005104 -0.000519 -0.009516 0.007765 7 O 8.145781 0.241866 -0.042874 -0.045490 8 H 0.241866 0.503219 -0.007868 -0.005347 9 H -0.042874 -0.007868 0.608898 -0.058594 10 H -0.045490 -0.005347 -0.058594 0.624701 Mulliken charges: 1 1 C -0.205099 2 C -0.044381 3 S -0.169555 4 H 0.081294 5 H 0.141393 6 H 0.137659 7 O -0.430923 8 H 0.264712 9 H 0.120954 10 H 0.103944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019800 2 C 0.234671 3 S -0.088260 7 O -0.166211 APT charges: 1 1 C 0.501323 2 C 0.136196 3 S -0.102545 4 H 0.015586 5 H -0.025979 6 H 0.000565 7 O -0.655776 8 H 0.244954 9 H -0.050180 10 H -0.064143 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387000 2 C 0.110781 3 S -0.086959 7 O -0.410822 Electronic spatial extent (au): = 521.8071 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1480 Y= -1.4603 Z= 0.4902 Tot= 1.9211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2326 YY= -32.8983 ZZ= -32.2632 XY= -3.4873 XZ= -2.1048 YZ= -1.5135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1012 YY= 0.2331 ZZ= 0.8681 XY= -3.4873 XZ= -2.1048 YZ= -1.5135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5525 YYY= 0.8987 ZZZ= 1.1974 XYY= 4.9312 XXY= -17.0299 XXZ= 0.2450 XZZ= 1.1971 YZZ= -0.0061 YYZ= 0.7944 XYZ= 3.1706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.4067 YYYY= -89.7144 ZZZZ= -56.5198 XXXY= -24.1236 XXXZ= -10.0621 YYYX= -1.6188 YYYZ= -2.8005 ZZZX= -2.9748 ZZZY= -2.2371 XXYY= -105.3949 XXZZ= -102.5144 YYZZ= -22.2602 XXYZ= -4.6596 YYXZ= -1.5605 ZZXY= -0.5357 N-N= 1.624963085198D+02 E-N=-1.634975111145D+03 KE= 5.521062221790D+02 Exact polarizability: 62.686 1.602 47.096 -0.608 0.297 43.362 Approx polarizability: 79.758 4.763 68.693 -0.711 -1.703 65.683 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 0.000623668 -0.000308068 -0.000015411 2 6 -0.000315950 0.001472170 0.000122278 3 16 0.000115865 0.000089847 -0.000001792 4 1 0.000002750 0.000014204 0.000006385 5 1 -0.000008711 -0.000883859 0.000556812 6 1 -0.000053640 -0.000746164 -0.000705649 7 8 -0.000054920 0.000126369 0.000016852 8 1 -0.000066170 -0.000060154 -0.000009428 9 1 -0.000124090 0.000164470 -0.000081261 10 1 -0.000118802 0.000131185 0.000111214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472170 RMS 0.000410565 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4956115405 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000040 0.000265 0.000029 Rot= 1.000000 -0.000001 0.000003 -0.000024 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313167534 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29856426D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.11D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 1.04D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-10 3.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.51D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.93D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84951 -19.13517 -10.22997 -10.20706 -7.93581 Alpha occ. eigenvalues -- -5.89971 -5.89623 -5.88958 -1.03457 -0.80534 Alpha occ. eigenvalues -- -0.70358 -0.61366 -0.52893 -0.49434 -0.43563 Alpha occ. eigenvalues -- -0.42175 -0.38491 -0.35707 -0.33838 -0.29211 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01238 0.00042 0.01447 0.03103 0.03907 Alpha virt. eigenvalues -- 0.05368 0.06725 0.06886 0.07583 0.08308 Alpha virt. eigenvalues -- 0.09700 0.10729 0.12930 0.13654 0.16185 Alpha virt. eigenvalues -- 0.16873 0.17506 0.18594 0.20523 0.21861 Alpha virt. eigenvalues -- 0.23743 0.24639 0.26543 0.29212 0.31342 Alpha virt. eigenvalues -- 0.32699 0.34081 0.34250 0.35397 0.38366 Alpha virt. eigenvalues -- 0.39466 0.40084 0.43788 0.45997 0.48248 Alpha virt. eigenvalues -- 0.49714 0.55546 0.56912 0.58139 0.59602 Alpha virt. eigenvalues -- 0.62275 0.64067 0.67223 0.69928 0.72170 Alpha virt. eigenvalues -- 0.77293 0.80471 0.83905 0.85505 0.90843 Alpha virt. eigenvalues -- 0.93612 0.98119 0.98734 1.03611 1.05191 Alpha virt. eigenvalues -- 1.11006 1.19913 1.21770 1.26415 1.27696 Alpha virt. eigenvalues -- 1.33081 1.39545 1.47117 1.48758 1.51299 Alpha virt. eigenvalues -- 1.53366 1.56434 1.60238 1.68887 1.71010 Alpha virt. eigenvalues -- 1.71808 1.74843 1.77648 1.89421 1.96520 Alpha virt. eigenvalues -- 2.03321 2.04570 2.06008 2.07521 2.15765 Alpha virt. eigenvalues -- 2.19864 2.21367 2.22519 2.24411 2.27675 Alpha virt. eigenvalues -- 2.28407 2.31379 2.34430 2.38014 2.39254 Alpha virt. eigenvalues -- 2.48362 2.49406 2.60274 2.67725 2.70918 Alpha virt. eigenvalues -- 2.75559 2.76643 2.81031 2.95601 3.12432 Alpha virt. eigenvalues -- 3.22495 3.24899 3.25391 3.34458 3.42312 Alpha virt. eigenvalues -- 3.43657 3.47001 3.49587 3.54461 3.56934 Alpha virt. eigenvalues -- 3.73294 3.89769 4.18151 4.21266 4.43452 Alpha virt. eigenvalues -- 4.99941 5.36249 5.77766 6.86541 6.97517 Alpha virt. eigenvalues -- 7.00710 7.13455 7.31090 7.91143 17.32878 Alpha virt. eigenvalues -- 17.37617 17.56694 23.86872 23.92344 49.93210 Alpha virt. eigenvalues -- 189.06749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016173 0.032770 0.094247 -0.006402 -0.006255 -0.026006 2 C 0.032770 5.427770 0.032189 -0.010012 0.371203 0.402380 3 S 0.094247 0.032189 15.849747 0.277964 -0.045781 -0.038554 4 H -0.006402 -0.010012 0.277964 0.656594 -0.007217 0.005289 5 H -0.006255 0.371203 -0.045781 -0.007217 0.575677 -0.030350 6 H -0.026006 0.402380 -0.038554 0.005289 -0.030350 0.546855 7 O 0.230710 -0.126326 0.018016 0.000031 0.004034 0.005090 8 H -0.005775 0.012702 -0.002713 -0.000026 -0.000359 -0.000524 9 H 0.411824 -0.027032 -0.002031 -0.001061 0.007113 -0.009506 10 H 0.462592 -0.070658 -0.013481 0.003685 -0.009337 0.007773 7 8 9 10 1 C 0.230710 -0.005775 0.411824 0.462592 2 C -0.126326 0.012702 -0.027032 -0.070658 3 S 0.018016 -0.002713 -0.002031 -0.013481 4 H 0.000031 -0.000026 -0.001061 0.003685 5 H 0.004034 -0.000359 0.007113 -0.009337 6 H 0.005090 -0.000524 -0.009506 0.007773 7 O 8.146609 0.241691 -0.043140 -0.045765 8 H 0.241691 0.503575 -0.007898 -0.005382 9 H -0.043140 -0.007898 0.608206 -0.057346 10 H -0.045765 -0.005382 -0.057346 0.624061 Mulliken charges: 1 1 C -0.203877 2 C -0.044987 3 S -0.169603 4 H 0.081155 5 H 0.141271 6 H 0.137553 7 O -0.430948 8 H 0.264708 9 H 0.120870 10 H 0.103859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020851 2 C 0.233836 3 S -0.088447 7 O -0.166240 APT charges: 1 1 C 0.499656 2 C 0.136210 3 S -0.103249 4 H 0.015529 5 H -0.025735 6 H 0.000819 7 O -0.655772 8 H 0.244801 9 H -0.049152 10 H -0.063106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387398 2 C 0.111294 3 S -0.087720 7 O -0.410971 Electronic spatial extent (au): = 521.7815 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1475 Y= -1.4614 Z= 0.4903 Tot= 1.9217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2584 YY= -32.9417 ZZ= -32.2218 XY= -3.4867 XZ= -2.1045 YZ= -1.5228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1177 YY= 0.1989 ZZ= 0.9188 XY= -3.4867 XZ= -2.1045 YZ= -1.5228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5095 YYY= 0.8910 ZZZ= 1.1951 XYY= 4.9126 XXY= -17.0311 XXZ= 0.2441 XZZ= 1.2213 YZZ= -0.0112 YYZ= 0.7969 XYZ= 3.1656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.7177 YYYY= -89.7436 ZZZZ= -56.5278 XXXY= -24.1280 XXXZ= -10.0637 YYYX= -1.5856 YYYZ= -2.8116 ZZZX= -2.9834 ZZZY= -2.2290 XXYY= -105.3929 XXZZ= -102.5203 YYZZ= -22.2418 XXYZ= -4.6580 YYXZ= -1.5503 ZZXY= -0.5544 N-N= 1.624956115405D+02 E-N=-1.634976018935D+03 KE= 5.521067665320D+02 Exact polarizability: 62.745 1.589 47.029 -0.609 0.286 43.404 Approx polarizability: 79.835 4.735 68.562 -0.713 -1.727 65.773 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 0.000151784 0.001574491 0.000170567 2 6 0.000017342 0.000254297 0.000025395 3 16 -0.000007315 0.000012585 0.000004460 4 1 -0.000006221 -0.000004339 -0.000002621 5 1 0.000008379 -0.000143702 0.000093764 6 1 0.000005398 -0.000122274 -0.000118573 7 8 0.000135283 0.000120732 0.000016953 8 1 0.000015078 0.000015477 0.000002927 9 1 -0.000165887 -0.000936824 0.000578509 10 1 -0.000153839 -0.000770442 -0.000771382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574491 RMS 0.000413979 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4982884244 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000040 -0.000265 -0.000029 Rot= 1.000000 0.000001 -0.000003 0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.313167479 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.30025510D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.04D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 1.00D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.63D-10 3.76D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.60D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84953 -19.13555 -10.22990 -10.20720 -7.93583 Alpha occ. eigenvalues -- -5.89973 -5.89625 -5.88960 -1.03491 -0.80539 Alpha occ. eigenvalues -- -0.70363 -0.61398 -0.52991 -0.49332 -0.43577 Alpha occ. eigenvalues -- -0.42128 -0.38481 -0.35794 -0.33853 -0.29177 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01244 0.00040 0.01439 0.03116 0.03895 Alpha virt. eigenvalues -- 0.05354 0.06741 0.06906 0.07586 0.08308 Alpha virt. eigenvalues -- 0.09706 0.10736 0.12929 0.13679 0.16198 Alpha virt. eigenvalues -- 0.16803 0.17485 0.18632 0.20531 0.21936 Alpha virt. eigenvalues -- 0.23729 0.24565 0.26641 0.29211 0.31335 Alpha virt. eigenvalues -- 0.32694 0.34091 0.34278 0.35372 0.38362 Alpha virt. eigenvalues -- 0.39462 0.40089 0.43734 0.45990 0.48203 Alpha virt. eigenvalues -- 0.49734 0.55600 0.56899 0.58167 0.59496 Alpha virt. eigenvalues -- 0.62283 0.64084 0.67401 0.69905 0.72191 Alpha virt. eigenvalues -- 0.77276 0.80455 0.83917 0.85491 0.90651 Alpha virt. eigenvalues -- 0.93636 0.98158 0.98687 1.03590 1.05175 Alpha virt. eigenvalues -- 1.10974 1.19852 1.21859 1.26419 1.27694 Alpha virt. eigenvalues -- 1.33446 1.39519 1.47125 1.48611 1.51494 Alpha virt. eigenvalues -- 1.53312 1.56560 1.60171 1.68824 1.71052 Alpha virt. eigenvalues -- 1.71805 1.74671 1.77906 1.89448 1.96796 Alpha virt. eigenvalues -- 2.03304 2.04390 2.05711 2.07447 2.15706 Alpha virt. eigenvalues -- 2.19834 2.21541 2.22520 2.24414 2.27608 Alpha virt. eigenvalues -- 2.28326 2.31598 2.34640 2.38173 2.39995 Alpha virt. eigenvalues -- 2.48372 2.49054 2.60221 2.67596 2.70784 Alpha virt. eigenvalues -- 2.75572 2.76722 2.80947 2.95677 3.12556 Alpha virt. eigenvalues -- 3.22515 3.24768 3.25287 3.34331 3.42160 Alpha virt. eigenvalues -- 3.43795 3.46981 3.49432 3.54555 3.57010 Alpha virt. eigenvalues -- 3.73365 3.89499 4.17989 4.20930 4.43759 Alpha virt. eigenvalues -- 4.99860 5.36389 5.77840 6.86624 6.97470 Alpha virt. eigenvalues -- 7.00437 7.13569 7.30999 7.91147 17.32876 Alpha virt. eigenvalues -- 17.37624 17.56681 23.86879 23.92400 49.93134 Alpha virt. eigenvalues -- 189.06761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016948 0.032572 0.096028 -0.006364 -0.006496 -0.026169 2 C 0.032572 5.427778 0.031088 -0.009959 0.371181 0.402329 3 S 0.096028 0.031088 15.849434 0.277974 -0.045892 -0.038670 4 H -0.006364 -0.009959 0.277974 0.656443 -0.007214 0.005285 5 H -0.006496 0.371181 -0.045892 -0.007214 0.575748 -0.030187 6 H -0.026169 0.402329 -0.038670 0.005285 -0.030187 0.546903 7 O 0.231150 -0.127153 0.017942 0.000036 0.004109 0.005130 8 H -0.005578 0.012644 -0.002716 -0.000026 -0.000353 -0.000521 9 H 0.411271 -0.026169 -0.002044 -0.001086 0.007124 -0.009533 10 H 0.462477 -0.070134 -0.013560 0.003687 -0.009365 0.007789 7 8 9 10 1 C 0.231150 -0.005578 0.411271 0.462477 2 C -0.127153 0.012644 -0.026169 -0.070134 3 S 0.017942 -0.002716 -0.002044 -0.013560 4 H 0.000036 -0.000026 -0.001086 0.003687 5 H 0.004109 -0.000353 0.007124 -0.009365 6 H 0.005130 -0.000521 -0.009533 0.007789 7 O 8.144949 0.241991 -0.042657 -0.045238 8 H 0.241991 0.502943 -0.007824 -0.005310 9 H -0.042657 -0.007824 0.609459 -0.059524 10 H -0.045238 -0.005310 -0.059524 0.625260 Mulliken charges: 1 1 C -0.205839 2 C -0.044177 3 S -0.169585 4 H 0.081225 5 H 0.141345 6 H 0.137644 7 O -0.430260 8 H 0.264749 9 H 0.120983 10 H 0.103917 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019060 2 C 0.234811 3 S -0.088360 7 O -0.165511 APT charges: 1 1 C 0.502447 2 C 0.136239 3 S -0.103062 4 H 0.015626 5 H -0.025355 6 H 0.001120 7 O -0.655711 8 H 0.245144 9 H -0.051193 10 H -0.065254 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385999 2 C 0.112004 3 S -0.087436 7 O -0.410567 Electronic spatial extent (au): = 521.7891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1507 Y= -1.4645 Z= 0.4901 Tot= 1.9259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2276 YY= -32.9139 ZZ= -32.2582 XY= -3.4853 XZ= -2.1045 YZ= -1.5146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0944 YY= 0.2194 ZZ= 0.8750 XY= -3.4853 XZ= -2.1045 YZ= -1.5146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6062 YYY= 0.8409 ZZZ= 1.2159 XYY= 4.9415 XXY= -17.0151 XXZ= 0.2476 XZZ= 1.1808 YZZ= 0.0434 YYZ= 0.7772 XYZ= 3.1744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.3430 YYYY= -89.7771 ZZZZ= -56.5267 XXXY= -24.1058 XXXZ= -10.0612 YYYX= -1.6314 YYYZ= -2.8039 ZZZX= -2.9685 ZZZY= -2.2373 XXYY= -105.3775 XXZZ= -102.5311 YYZZ= -22.2624 XXYZ= -4.6564 YYXZ= -1.5675 ZZXY= -0.5101 N-N= 1.624982884244D+02 E-N=-1.634977583478D+03 KE= 5.521059627284D+02 Exact polarizability: 62.701 1.598 47.091 -0.609 0.298 43.370 Approx polarizability: 79.789 4.771 68.691 -0.712 -1.702 65.704 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 -0.000154674 -0.001595194 -0.000174098 2 6 -0.000019433 -0.000253871 -0.000025130 3 16 0.000007758 -0.000013634 -0.000004085 4 1 0.000006794 0.000003053 0.000002952 5 1 -0.000009030 0.000143397 -0.000093445 6 1 -0.000006528 0.000122340 0.000118882 7 8 -0.000133110 -0.000119282 -0.000017050 8 1 -0.000014946 -0.000014157 -0.000003453 9 1 0.000167492 0.000946648 -0.000571843 10 1 0.000155677 0.000780702 0.000767268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595194 RMS 0.000417512 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4435678599 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000001 -0.000109 0.000185 Rot= 1.000000 0.000017 -0.000032 -0.000018 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) = -553.313136080 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.29876096D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.94D+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= 5.37D+00 5.56D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-02 5.15D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.24D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.61D-10 3.76D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.89D-16 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.14 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 -- -88.85018 -19.13535 -10.22991 -10.20715 -7.93626 Alpha occ. eigenvalues -- -5.90018 -5.89672 -5.89003 -1.03473 -0.80509 Alpha occ. eigenvalues -- -0.70296 -0.61347 -0.52931 -0.49380 -0.43556 Alpha occ. eigenvalues -- -0.42112 -0.38461 -0.35749 -0.33839 -0.29194 Alpha occ. eigenvalues -- -0.24814 Alpha virt. eigenvalues -- -0.01263 -0.00033 0.01452 0.03094 0.03896 Alpha virt. eigenvalues -- 0.05296 0.06731 0.06893 0.07580 0.08307 Alpha virt. eigenvalues -- 0.09686 0.10719 0.12913 0.13661 0.16191 Alpha virt. eigenvalues -- 0.16836 0.17497 0.18616 0.20526 0.21901 Alpha virt. eigenvalues -- 0.23737 0.24602 0.26590 0.29234 0.31354 Alpha virt. eigenvalues -- 0.32699 0.34080 0.34263 0.35376 0.38359 Alpha virt. eigenvalues -- 0.39459 0.40040 0.43684 0.45962 0.48241 Alpha virt. eigenvalues -- 0.49721 0.55546 0.56902 0.58150 0.59543 Alpha virt. eigenvalues -- 0.62212 0.64073 0.67313 0.69916 0.72025 Alpha virt. eigenvalues -- 0.77214 0.80476 0.83909 0.85542 0.90725 Alpha virt. eigenvalues -- 0.93633 0.98136 0.98711 1.03605 1.05183 Alpha virt. eigenvalues -- 1.10990 1.19875 1.21812 1.26412 1.27700 Alpha virt. eigenvalues -- 1.33265 1.39517 1.46716 1.48657 1.51108 Alpha virt. eigenvalues -- 1.53284 1.56476 1.60279 1.68866 1.71224 Alpha virt. eigenvalues -- 1.71794 1.74745 1.77765 1.89304 1.96639 Alpha virt. eigenvalues -- 2.03238 2.04609 2.05735 2.07579 2.15738 Alpha virt. eigenvalues -- 2.19908 2.21319 2.22351 2.24303 2.27497 Alpha virt. eigenvalues -- 2.28388 2.31488 2.34573 2.38127 2.39546 Alpha virt. eigenvalues -- 2.48351 2.49227 2.60239 2.67585 2.70660 Alpha virt. eigenvalues -- 2.75339 2.76513 2.80907 2.95636 3.12479 Alpha virt. eigenvalues -- 3.22467 3.24807 3.25297 3.34366 3.42210 Alpha virt. eigenvalues -- 3.43711 3.46996 3.49510 3.54499 3.56944 Alpha virt. eigenvalues -- 3.73307 3.89625 4.18079 4.21082 4.43599 Alpha virt. eigenvalues -- 4.99902 5.36317 5.77803 6.86583 6.97494 Alpha virt. eigenvalues -- 7.00575 7.13508 7.31045 7.90706 17.32837 Alpha virt. eigenvalues -- 17.37385 17.56633 23.86863 23.92375 49.93173 Alpha virt. eigenvalues -- 189.06175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015836 0.033460 0.096298 -0.006141 -0.006773 -0.026003 2 C 0.033460 5.427474 0.030039 -0.010366 0.371606 0.402053 3 S 0.096298 0.030039 15.851267 0.278335 -0.045836 -0.038463 4 H -0.006141 -0.010366 0.278335 0.654756 -0.007213 0.005254 5 H -0.006773 0.371606 -0.045836 -0.007213 0.575625 -0.030269 6 H -0.026003 0.402053 -0.038463 0.005254 -0.030269 0.546995 7 O 0.230819 -0.126556 0.017947 0.000031 0.004084 0.005082 8 H -0.005667 0.012657 -0.002712 -0.000026 -0.000359 -0.000520 9 H 0.411579 -0.026682 -0.002024 -0.001063 0.007119 -0.009512 10 H 0.462596 -0.070373 -0.013550 0.003690 -0.009343 0.007780 7 8 9 10 1 C 0.230819 -0.005667 0.411579 0.462596 2 C -0.126556 0.012657 -0.026682 -0.070373 3 S 0.017947 -0.002712 -0.002024 -0.013550 4 H 0.000031 -0.000026 -0.001063 0.003690 5 H 0.004084 -0.000359 0.007119 -0.009343 6 H 0.005082 -0.000520 -0.009512 0.007780 7 O 8.145766 0.241848 -0.042894 -0.045508 8 H 0.241848 0.503264 -0.007863 -0.005343 9 H -0.042894 -0.007863 0.608833 -0.058419 10 H -0.045508 -0.005343 -0.058419 0.624584 Mulliken charges: 1 1 C -0.206004 2 C -0.043313 3 S -0.171301 4 H 0.082742 5 H 0.141360 6 H 0.137603 7 O -0.430618 8 H 0.264721 9 H 0.120926 10 H 0.103886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018808 2 C 0.235649 3 S -0.088560 7 O -0.165898 APT charges: 1 1 C 0.500989 2 C 0.135560 3 S -0.101628 4 H 0.014560 5 H -0.025389 6 H 0.000903 7 O -0.655686 8 H 0.244950 9 H -0.050162 10 H -0.064096 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386730 2 C 0.111074 3 S -0.087068 7 O -0.410737 Electronic spatial extent (au): = 521.8912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1493 Y= -1.4614 Z= 0.4879 Tot= 1.9221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2531 YY= -32.9353 ZZ= -32.2378 XY= -3.4891 XZ= -2.0970 YZ= -1.5250 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1110 YY= 0.2068 ZZ= 0.9042 XY= -3.4891 XZ= -2.0970 YZ= -1.5250 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6018 YYY= 0.8886 ZZZ= 1.1882 XYY= 4.9412 XXY= -17.0083 XXZ= 0.2143 XZZ= 1.1970 YZZ= 0.0099 YYZ= 0.7829 XYZ= 3.1808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.7057 YYYY= -89.8385 ZZZZ= -56.6428 XXXY= -24.1801 XXXZ= -9.9418 YYYX= -1.6490 YYYZ= -2.7703 ZZZX= -2.9400 ZZZY= -2.2146 XXYY= -105.4258 XXZZ= -102.5475 YYZZ= -22.2720 XXYZ= -4.6587 YYXZ= -1.5503 ZZXY= -0.5207 N-N= 1.624435678599D+02 E-N=-1.634859079621D+03 KE= 5.520939847046D+02 Exact polarizability: 62.753 1.613 47.126 -0.635 0.207 43.530 Approx polarizability: 79.851 4.767 68.753 -0.718 -1.897 66.048 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 0.000005544 0.000016291 -0.000012512 2 6 0.000005916 0.000016483 -0.000065092 3 16 -0.000003673 -0.002469300 0.004201860 4 1 0.000011198 0.002476748 -0.004197551 5 1 -0.000000058 0.000020022 0.000010782 6 1 -0.000016510 -0.000061735 0.000059507 7 8 0.000006620 0.000003356 -0.000002239 8 1 0.000000992 0.000000395 0.000000158 9 1 0.000000494 -0.000002476 -0.000002280 10 1 -0.000010522 0.000000215 0.000007366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201860 RMS 0.001258575 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5513756113 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000001 0.000109 -0.000185 Rot= 1.000000 -0.000017 0.000032 0.000018 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) = -553.313134318 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 0.29865852D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.99D+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= 5.34D+00 5.72D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.38D-02 4.99D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.63D-10 3.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.53D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 50.98 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 -- -88.84885 -19.13537 -10.22994 -10.20711 -7.93537 Alpha occ. eigenvalues -- -5.89925 -5.89576 -5.88915 -1.03475 -0.80565 Alpha occ. eigenvalues -- -0.70427 -0.61418 -0.52953 -0.49386 -0.43584 Alpha occ. eigenvalues -- -0.42192 -0.38510 -0.35752 -0.33852 -0.29196 Alpha occ. eigenvalues -- -0.24827 Alpha virt. eigenvalues -- -0.01223 0.00113 0.01435 0.03124 0.03907 Alpha virt. eigenvalues -- 0.05427 0.06735 0.06900 0.07590 0.08309 Alpha virt. eigenvalues -- 0.09720 0.10748 0.12947 0.13673 0.16194 Alpha virt. eigenvalues -- 0.16841 0.17493 0.18611 0.20528 0.21898 Alpha virt. eigenvalues -- 0.23735 0.24603 0.26594 0.29188 0.31324 Alpha virt. eigenvalues -- 0.32695 0.34094 0.34261 0.35393 0.38368 Alpha virt. eigenvalues -- 0.39470 0.40126 0.43834 0.46030 0.48212 Alpha virt. eigenvalues -- 0.49726 0.55600 0.56908 0.58155 0.59555 Alpha virt. eigenvalues -- 0.62347 0.64076 0.67316 0.69917 0.72332 Alpha virt. eigenvalues -- 0.77364 0.80452 0.83917 0.85451 0.90768 Alpha virt. eigenvalues -- 0.93614 0.98144 0.98707 1.03597 1.05183 Alpha virt. eigenvalues -- 1.10990 1.19893 1.21814 1.26424 1.27691 Alpha virt. eigenvalues -- 1.33274 1.39547 1.47526 1.48714 1.51678 Alpha virt. eigenvalues -- 1.53391 1.56522 1.60122 1.68844 1.70826 Alpha virt. eigenvalues -- 1.71815 1.74755 1.77782 1.89581 1.96674 Alpha virt. eigenvalues -- 2.03357 2.04365 2.05998 2.07408 2.15726 Alpha virt. eigenvalues -- 2.19789 2.21551 2.22701 2.24565 2.27828 Alpha virt. eigenvalues -- 2.28348 2.31514 2.34512 2.38093 2.39646 Alpha virt. eigenvalues -- 2.48387 2.49224 2.60255 2.67718 2.71026 Alpha virt. eigenvalues -- 2.75753 2.76919 2.81081 2.95642 3.12511 Alpha virt. eigenvalues -- 3.22538 3.24860 3.25386 3.34422 3.42260 Alpha virt. eigenvalues -- 3.43744 3.46985 3.49507 3.54515 3.56994 Alpha virt. eigenvalues -- 3.73347 3.89642 4.18098 4.21111 4.43608 Alpha virt. eigenvalues -- 4.99898 5.36317 5.77801 6.86582 6.97492 Alpha virt. eigenvalues -- 7.00573 7.13515 7.31045 7.91587 17.32915 Alpha virt. eigenvalues -- 17.37889 17.56740 23.86888 23.92371 49.93170 Alpha virt. eigenvalues -- 189.07344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017184 0.031941 0.093951 -0.006622 -0.005986 -0.026172 2 C 0.031941 5.428000 0.033279 -0.009603 0.370790 0.402659 3 S 0.093951 0.033279 15.847874 0.277533 -0.045834 -0.038765 4 H -0.006622 -0.009603 0.277533 0.658419 -0.007219 0.005320 5 H -0.005986 0.370790 -0.045834 -0.007219 0.575794 -0.030267 6 H -0.026172 0.402659 -0.038765 0.005320 -0.030267 0.546761 7 O 0.231043 -0.126922 0.018013 0.000036 0.004059 0.005137 8 H -0.005684 0.012689 -0.002717 -0.000026 -0.000353 -0.000524 9 H 0.411548 -0.026529 -0.002054 -0.001084 0.007117 -0.009525 10 H 0.462478 -0.070409 -0.013490 0.003682 -0.009356 0.007781 7 8 9 10 1 C 0.231043 -0.005684 0.411548 0.462478 2 C -0.126922 0.012689 -0.026529 -0.070409 3 S 0.018013 -0.002717 -0.002054 -0.013490 4 H 0.000036 -0.000026 -0.001084 0.003682 5 H 0.004059 -0.000353 0.007117 -0.009356 6 H 0.005137 -0.000524 -0.009525 0.007781 7 O 8.145783 0.241834 -0.042896 -0.045487 8 H 0.241834 0.503257 -0.007859 -0.005350 9 H -0.042896 -0.007859 0.608780 -0.058425 10 H -0.045487 -0.005350 -0.058425 0.624685 Mulliken charges: 1 1 C -0.203682 2 C -0.045896 3 S -0.167790 4 H 0.079565 5 H 0.141256 6 H 0.137596 7 O -0.430599 8 H 0.264734 9 H 0.120926 10 H 0.103890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021135 2 C 0.232956 3 S -0.088225 7 O -0.165865 APT charges: 1 1 C 0.501137 2 C 0.136883 3 S -0.104677 4 H 0.016579 5 H -0.025696 6 H 0.001042 7 O -0.655785 8 H 0.244991 9 H -0.050198 10 H -0.064276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386663 2 C 0.112229 3 S -0.088098 7 O -0.410794 Electronic spatial extent (au): = 521.6792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1489 Y= -1.4645 Z= 0.4925 Tot= 1.9254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2329 YY= -32.9200 ZZ= -32.2419 XY= -3.4831 XZ= -2.1117 YZ= -1.5123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1013 YY= 0.2116 ZZ= 0.8897 XY= -3.4831 XZ= -2.1117 YZ= -1.5123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5140 YYY= 0.8432 ZZZ= 1.2224 XYY= 4.9131 XXY= -17.0377 XXZ= 0.2770 XZZ= 1.2053 YZZ= 0.0218 YYZ= 0.7914 XYZ= 3.1590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.3546 YYYY= -89.6815 ZZZZ= -56.4119 XXXY= -24.0552 XXXZ= -10.1819 YYYX= -1.5685 YYYZ= -2.8450 ZZZX= -3.0117 ZZZY= -2.2510 XXYY= -105.3441 XXZZ= -102.5041 YYZZ= -22.2310 XXYZ= -4.6551 YYXZ= -1.5673 ZZXY= -0.5443 N-N= 1.625513756113D+02 E-N=-1.635096878815D+03 KE= 5.521192393408D+02 Exact polarizability: 62.692 1.574 46.994 -0.584 0.375 43.245 Approx polarizability: 79.771 4.739 68.500 -0.707 -1.536 65.434 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 -0.000005306 -0.000016305 0.000012226 2 6 -0.000007486 -0.000017876 0.000065625 3 16 0.000006711 0.002608951 -0.004436793 4 1 -0.000011898 -0.002618005 0.004433314 5 1 -0.000000680 -0.000020320 -0.000010439 6 1 0.000015543 0.000061984 -0.000059532 7 8 -0.000006831 -0.000002270 0.000001907 8 1 -0.000000890 0.000000903 -0.000000628 9 1 -0.000000203 0.000002913 0.000002034 10 1 0.000011040 0.000000026 -0.000007713 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436793 RMS 0.001329332 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4407587737 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000023 -0.000157 0.000043 Rot= 1.000000 0.000029 0.000005 0.000017 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) = -553.313123579 A.U. after 9 cycles NFock= 9 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 0.30168189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.97D+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= 5.36D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.25D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.64D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.88D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.15 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 -- -88.84954 -19.13561 -10.23133 -10.20730 -7.93583 Alpha occ. eigenvalues -- -5.89974 -5.89626 -5.88961 -1.03497 -0.80529 Alpha occ. eigenvalues -- -0.70326 -0.61312 -0.52928 -0.49320 -0.43574 Alpha occ. eigenvalues -- -0.42131 -0.38470 -0.35734 -0.33851 -0.29177 Alpha occ. eigenvalues -- -0.24823 Alpha virt. eigenvalues -- -0.01249 0.00041 0.01441 0.03096 0.03890 Alpha virt. eigenvalues -- 0.05355 0.06725 0.06884 0.07578 0.08305 Alpha virt. eigenvalues -- 0.09692 0.10726 0.12924 0.13652 0.16171 Alpha virt. eigenvalues -- 0.16746 0.17469 0.18612 0.20524 0.21836 Alpha virt. eigenvalues -- 0.23707 0.24560 0.26578 0.29203 0.31335 Alpha virt. eigenvalues -- 0.32694 0.34076 0.34257 0.35371 0.38374 Alpha virt. eigenvalues -- 0.39473 0.40087 0.43772 0.45993 0.48217 Alpha virt. eigenvalues -- 0.49715 0.55558 0.56856 0.58104 0.59417 Alpha virt. eigenvalues -- 0.62242 0.64041 0.66974 0.69881 0.72154 Alpha virt. eigenvalues -- 0.77266 0.80443 0.83922 0.85496 0.90693 Alpha virt. eigenvalues -- 0.93668 0.98136 0.98698 1.03593 1.05180 Alpha virt. eigenvalues -- 1.10979 1.19894 1.21814 1.26447 1.27692 Alpha virt. eigenvalues -- 1.33215 1.39527 1.47110 1.48619 1.51304 Alpha virt. eigenvalues -- 1.53113 1.56510 1.60176 1.68807 1.71000 Alpha virt. eigenvalues -- 1.71764 1.74404 1.77675 1.89402 1.96543 Alpha virt. eigenvalues -- 2.03291 2.04351 2.05727 2.07417 2.15481 Alpha virt. eigenvalues -- 2.19728 2.21015 2.22439 2.24363 2.27340 Alpha virt. eigenvalues -- 2.28261 2.31332 2.34360 2.37704 2.39216 Alpha virt. eigenvalues -- 2.48072 2.48992 2.60081 2.67576 2.70859 Alpha virt. eigenvalues -- 2.75539 2.76638 2.80904 2.95521 3.12574 Alpha virt. eigenvalues -- 3.22463 3.24755 3.25437 3.34303 3.42197 Alpha virt. eigenvalues -- 3.43996 3.47098 3.49641 3.54505 3.57009 Alpha virt. eigenvalues -- 3.73133 3.89369 4.16819 4.20472 4.43309 Alpha virt. eigenvalues -- 4.99866 5.36249 5.77768 6.86569 6.97458 Alpha virt. eigenvalues -- 7.00485 7.13467 7.30994 7.91141 17.32875 Alpha virt. eigenvalues -- 17.37620 17.56683 23.86771 23.91229 49.93150 Alpha virt. eigenvalues -- 189.06748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024959 0.030791 0.094394 -0.006432 -0.006429 -0.026074 2 C 0.030791 5.428607 0.032221 -0.009950 0.371169 0.402217 3 S 0.094394 0.032221 15.849442 0.278024 -0.045851 -0.038647 4 H -0.006432 -0.009950 0.278024 0.656370 -0.007209 0.005284 5 H -0.006429 0.371169 -0.045851 -0.007209 0.575701 -0.030289 6 H -0.026074 0.402217 -0.038647 0.005284 -0.030289 0.546966 7 O 0.230588 -0.126623 0.017923 0.000032 0.004061 0.005096 8 H -0.005825 0.012682 -0.002700 -0.000026 -0.000354 -0.000521 9 H 0.410845 -0.026892 -0.001939 -0.001069 0.007117 -0.009526 10 H 0.462377 -0.071148 -0.013601 0.003726 -0.009341 0.007766 7 8 9 10 1 C 0.230588 -0.005825 0.410845 0.462377 2 C -0.126623 0.012682 -0.026892 -0.071148 3 S 0.017923 -0.002700 -0.001939 -0.013601 4 H 0.000032 -0.000026 -0.001069 0.003726 5 H 0.004061 -0.000354 0.007117 -0.009341 6 H 0.005096 -0.000521 -0.009526 0.007766 7 O 8.145071 0.242140 -0.043089 -0.045962 8 H 0.242140 0.502822 -0.007846 -0.005297 9 H -0.043089 -0.007846 0.609051 -0.058052 10 H -0.045962 -0.005297 -0.058052 0.625486 Mulliken charges: 1 1 C -0.209194 2 C -0.043073 3 S -0.169266 4 H 0.081249 5 H 0.141425 6 H 0.137727 7 O -0.429239 8 H 0.264924 9 H 0.121400 10 H 0.104045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016252 2 C 0.236079 3 S -0.088017 7 O -0.164314 APT charges: 1 1 C 0.506404 2 C 0.135177 3 S -0.102695 4 H 0.015693 5 H -0.025495 6 H 0.000799 7 O -0.657308 8 H 0.245445 9 H -0.051466 10 H -0.066553 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388384 2 C 0.110481 3 S -0.087002 7 O -0.411863 Electronic spatial extent (au): = 521.9189 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1523 Y= -1.4539 Z= 0.4880 Tot= 1.9182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2294 YY= -32.9499 ZZ= -32.2494 XY= -3.4748 XZ= -2.1068 YZ= -1.5156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0865 YY= 0.1930 ZZ= 0.8935 XY= -3.4748 XZ= -2.1068 YZ= -1.5156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5898 YYY= 0.9318 ZZZ= 1.1954 XYY= 4.9066 XXY= -17.0016 XXZ= 0.2441 XZZ= 1.1942 YZZ= 0.0295 YYZ= 0.7829 XYZ= 3.1719 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.3176 YYYY= -89.9782 ZZZZ= -56.6799 XXXY= -24.0577 XXXZ= -10.0661 YYYX= -1.5422 YYYZ= -2.7816 ZZZX= -2.9848 ZZZY= -2.2006 XXYY= -105.4320 XXZZ= -102.5473 YYZZ= -22.2965 XXYZ= -4.6466 YYXZ= -1.5624 ZZXY= -0.5181 N-N= 1.624407587737D+02 E-N=-1.634849515183D+03 KE= 5.520880779192D+02 Exact polarizability: 62.757 1.597 47.174 -0.613 0.251 43.513 Approx polarizability: 79.874 4.787 68.806 -0.724 -1.781 65.959 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 -0.000428674 -0.004719302 0.001381911 2 6 -0.000021775 0.000297759 -0.000192698 3 16 0.000031063 0.000018754 -0.000006008 4 1 0.000011797 -0.000000851 -0.000005149 5 1 -0.000003921 -0.000033025 -0.000079577 6 1 -0.000044093 -0.000243121 0.000300561 7 8 -0.000236504 -0.000022100 -0.000014570 8 1 -0.000034987 -0.000034257 -0.000008678 9 1 0.000258606 0.001274062 0.002651528 10 1 0.000468489 0.003462082 -0.004027321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004719302 RMS 0.001435926 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5540381187 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000023 0.000157 -0.000043 Rot= 1.000000 -0.000029 -0.000005 -0.000017 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) = -553.313121676 A.U. after 9 cycles NFock= 9 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 0.29556993D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.08D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.21D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.60D-10 3.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.49D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 50.97 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 -- -88.84950 -19.13511 -10.22852 -10.20697 -7.93580 Alpha occ. eigenvalues -- -5.89970 -5.89622 -5.88958 -1.03452 -0.80545 Alpha occ. eigenvalues -- -0.70397 -0.61453 -0.52955 -0.49447 -0.43566 Alpha occ. eigenvalues -- -0.42173 -0.38503 -0.35766 -0.33840 -0.29212 Alpha occ. eigenvalues -- -0.24818 Alpha virt. eigenvalues -- -0.01234 0.00042 0.01446 0.03122 0.03912 Alpha virt. eigenvalues -- 0.05367 0.06740 0.06908 0.07591 0.08311 Alpha virt. eigenvalues -- 0.09713 0.10739 0.12934 0.13680 0.16209 Alpha virt. eigenvalues -- 0.16928 0.17525 0.18614 0.20530 0.21960 Alpha virt. eigenvalues -- 0.23767 0.24645 0.26608 0.29220 0.31343 Alpha virt. eigenvalues -- 0.32700 0.34098 0.34268 0.35398 0.38354 Alpha virt. eigenvalues -- 0.39458 0.40081 0.43749 0.45994 0.48235 Alpha virt. eigenvalues -- 0.49732 0.55588 0.56949 0.58199 0.59682 Alpha virt. eigenvalues -- 0.62317 0.64111 0.67664 0.69955 0.72206 Alpha virt. eigenvalues -- 0.77304 0.80486 0.83904 0.85496 0.90800 Alpha virt. eigenvalues -- 0.93581 0.98144 0.98720 1.03608 1.05186 Alpha virt. eigenvalues -- 1.11001 1.19873 1.21812 1.26388 1.27699 Alpha virt. eigenvalues -- 1.33323 1.39539 1.47131 1.48750 1.51472 Alpha virt. eigenvalues -- 1.53565 1.56484 1.60233 1.68905 1.71057 Alpha virt. eigenvalues -- 1.71848 1.75106 1.77878 1.89467 1.96772 Alpha virt. eigenvalues -- 2.03332 2.04603 2.05993 2.07548 2.15980 Alpha virt. eigenvalues -- 2.19955 2.21868 2.22601 2.24472 2.27966 Alpha virt. eigenvalues -- 2.28480 2.31665 2.34712 2.38520 2.40019 Alpha virt. eigenvalues -- 2.48671 2.49462 2.60423 2.67728 2.70848 Alpha virt. eigenvalues -- 2.75601 2.76708 2.81066 2.95762 3.12409 Alpha virt. eigenvalues -- 3.22541 3.24867 3.25293 3.34487 3.42265 Alpha virt. eigenvalues -- 3.43458 3.46888 3.49378 3.54515 3.56929 Alpha virt. eigenvalues -- 3.73517 3.89902 4.18958 4.22149 4.43908 Alpha virt. eigenvalues -- 4.99934 5.36385 5.77836 6.86595 6.97527 Alpha virt. eigenvalues -- 7.00660 7.13555 7.31095 7.91148 17.32878 Alpha virt. eigenvalues -- 17.37622 17.56692 23.86968 23.93548 49.93192 Alpha virt. eigenvalues -- 189.06760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008060 0.034551 0.095891 -0.006338 -0.006318 -0.026102 2 C 0.034551 5.426914 0.031059 -0.010019 0.371218 0.402499 3 S 0.095891 0.031059 15.849728 0.277916 -0.045823 -0.038578 4 H -0.006338 -0.010019 0.277916 0.656664 -0.007222 0.005290 5 H -0.006318 0.371218 -0.045823 -0.007222 0.575717 -0.030247 6 H -0.026102 0.402499 -0.038578 0.005290 -0.030247 0.546784 7 O 0.231254 -0.126842 0.018036 0.000035 0.004081 0.005121 8 H -0.005522 0.012661 -0.002729 -0.000026 -0.000358 -0.000523 9 H 0.412288 -0.026317 -0.002140 -0.001078 0.007118 -0.009509 10 H 0.462672 -0.069611 -0.013437 0.003645 -0.009358 0.007794 7 8 9 10 1 C 0.231254 -0.005522 0.412288 0.462672 2 C -0.126842 0.012661 -0.026317 -0.069611 3 S 0.018036 -0.002729 -0.002140 -0.013437 4 H 0.000035 -0.000026 -0.001078 0.003645 5 H 0.004081 -0.000358 0.007118 -0.009358 6 H 0.005121 -0.000523 -0.009509 0.007794 7 O 8.146459 0.241543 -0.042698 -0.045025 8 H 0.241543 0.503694 -0.007876 -0.005397 9 H -0.042698 -0.007876 0.608569 -0.058790 10 H -0.045025 -0.005397 -0.058790 0.623833 Mulliken charges: 1 1 C -0.200436 2 C -0.046113 3 S -0.169923 4 H 0.081133 5 H 0.141193 6 H 0.137472 7 O -0.431965 8 H 0.264532 9 H 0.120433 10 H 0.103674 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023671 2 C 0.232552 3 S -0.088790 7 O -0.167433 APT charges: 1 1 C 0.495764 2 C 0.137252 3 S -0.103618 4 H 0.015464 5 H -0.025589 6 H 0.001144 7 O -0.654179 8 H 0.244501 9 H -0.048893 10 H -0.061847 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385024 2 C 0.112807 3 S -0.088154 7 O -0.409677 Electronic spatial extent (au): = 521.6514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1459 Y= -1.4719 Z= 0.4923 Tot= 1.9292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2561 YY= -32.9057 ZZ= -32.2305 XY= -3.4970 XZ= -2.1023 YZ= -1.5216 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1254 YY= 0.2251 ZZ= 0.9003 XY= -3.4970 XZ= -2.1023 YZ= -1.5216 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5272 YYY= 0.8006 ZZZ= 1.2150 XYY= 4.9475 XXY= -17.0445 XXZ= 0.2475 XZZ= 1.2080 YZZ= 0.0025 YYZ= 0.7911 XYZ= 3.1682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.7394 YYYY= -89.5434 ZZZZ= -56.3755 XXXY= -24.1757 XXXZ= -10.0592 YYYX= -1.6743 YYYZ= -2.8334 ZZZX= -2.9676 ZZZY= -2.2646 XXYY= -105.3382 XXZZ= -102.5041 YYZZ= -22.2070 XXYZ= -4.6674 YYXZ= -1.5557 ZZXY= -0.5465 N-N= 1.625540381187D+02 E-N=-1.635106027109D+03 KE= 5.521251601457D+02 Exact polarizability: 62.688 1.590 46.946 -0.605 0.331 43.262 Approx polarizability: 79.749 4.719 68.447 -0.701 -1.651 65.521 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 0.000470557 0.004951663 -0.001530354 2 6 0.000020169 -0.000301221 0.000195632 3 16 -0.000031056 -0.000019665 0.000006324 4 1 -0.000011085 -0.000000456 0.000005390 5 1 0.000003743 0.000032467 0.000079923 6 1 0.000043856 0.000243660 -0.000301708 7 8 0.000231746 0.000019661 0.000015180 8 1 0.000035297 0.000035128 0.000007980 9 1 -0.000265898 -0.001308834 -0.002724440 10 1 -0.000497329 -0.003652404 0.004246073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951663 RMS 0.001508342 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5143702132 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000007 0.000023 0.000197 Rot= 1.000000 0.000100 0.000023 -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) = -553.313120254 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.29645467D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.64D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 1.05D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.57D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.48D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.95D-16 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.03 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 -- -88.84951 -19.13531 -10.22952 -10.20709 -7.93581 Alpha occ. eigenvalues -- -5.89971 -5.89623 -5.88958 -1.03469 -0.80539 Alpha occ. eigenvalues -- -0.70373 -0.61400 -0.52958 -0.49397 -0.43555 Alpha occ. eigenvalues -- -0.42181 -0.38480 -0.35764 -0.33842 -0.29201 Alpha occ. eigenvalues -- -0.24822 Alpha virt. eigenvalues -- -0.01238 0.00044 0.01443 0.03108 0.03914 Alpha virt. eigenvalues -- 0.05359 0.06733 0.06898 0.07589 0.08307 Alpha virt. eigenvalues -- 0.09702 0.10732 0.12931 0.13680 0.16195 Alpha virt. eigenvalues -- 0.16857 0.17519 0.18608 0.20528 0.21917 Alpha virt. eigenvalues -- 0.23735 0.24638 0.26593 0.29210 0.31339 Alpha virt. eigenvalues -- 0.32697 0.34089 0.34265 0.35383 0.38367 Alpha virt. eigenvalues -- 0.39472 0.40102 0.43726 0.46002 0.48227 Alpha virt. eigenvalues -- 0.49723 0.55589 0.56886 0.58180 0.59597 Alpha virt. eigenvalues -- 0.62266 0.64091 0.67433 0.69922 0.72202 Alpha virt. eigenvalues -- 0.77284 0.80463 0.83915 0.85498 0.90777 Alpha virt. eigenvalues -- 0.93606 0.98156 0.98695 1.03605 1.05183 Alpha virt. eigenvalues -- 1.10994 1.19880 1.21812 1.26406 1.27688 Alpha virt. eigenvalues -- 1.33288 1.39541 1.47128 1.48723 1.51378 Alpha virt. eigenvalues -- 1.53409 1.56501 1.60208 1.68871 1.71032 Alpha virt. eigenvalues -- 1.71840 1.74762 1.77886 1.89426 1.96693 Alpha virt. eigenvalues -- 2.03332 2.04477 2.06005 2.07476 2.15749 Alpha virt. eigenvalues -- 2.19853 2.21429 2.22687 2.24473 2.27666 Alpha virt. eigenvalues -- 2.28440 2.31462 2.34797 2.38189 2.39747 Alpha virt. eigenvalues -- 2.48353 2.49379 2.60301 2.67651 2.70898 Alpha virt. eigenvalues -- 2.75554 2.76686 2.81008 2.95676 3.12452 Alpha virt. eigenvalues -- 3.22489 3.24867 3.25319 3.34431 3.42218 Alpha virt. eigenvalues -- 3.43657 3.46975 3.49466 3.54502 3.56961 Alpha virt. eigenvalues -- 3.73375 3.89701 4.18394 4.21374 4.43724 Alpha virt. eigenvalues -- 4.99904 5.36335 5.77809 6.86583 6.97495 Alpha virt. eigenvalues -- 7.00604 7.13524 7.31060 7.91146 17.32877 Alpha virt. eigenvalues -- 17.37623 17.56690 23.86904 23.92731 49.93175 Alpha virt. eigenvalues -- 189.06757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012879 0.034443 0.095091 -0.006385 -0.006485 -0.026159 2 C 0.034443 5.426156 0.031691 -0.009972 0.371415 0.402355 3 S 0.095091 0.031691 15.849643 0.277994 -0.045768 -0.038655 4 H -0.006385 -0.009972 0.277994 0.656444 -0.007219 0.005284 5 H -0.006485 0.371415 -0.045768 -0.007219 0.575535 -0.030277 6 H -0.026159 0.402355 -0.038655 0.005284 -0.030277 0.547038 7 O 0.231080 -0.126793 0.018000 0.000034 0.004084 0.005103 8 H -0.005640 0.012690 -0.002715 -0.000026 -0.000354 -0.000526 9 H 0.411817 -0.026294 -0.002030 -0.001079 0.007132 -0.009519 10 H 0.462966 -0.070661 -0.013605 0.003707 -0.009340 0.007772 7 8 9 10 1 C 0.231080 -0.005640 0.411817 0.462966 2 C -0.126793 0.012690 -0.026294 -0.070661 3 S 0.018000 -0.002715 -0.002030 -0.013605 4 H 0.000034 -0.000026 -0.001079 0.003707 5 H 0.004084 -0.000354 0.007132 -0.009340 6 H 0.005103 -0.000526 -0.009519 0.007772 7 O 8.145954 0.241741 -0.042465 -0.045780 8 H 0.241741 0.503394 -0.007884 -0.005323 9 H -0.042465 -0.007884 0.607749 -0.058561 10 H -0.045780 -0.005323 -0.058561 0.625445 Mulliken charges: 1 1 C -0.203605 2 C -0.045030 3 S -0.169645 4 H 0.081218 5 H 0.141278 6 H 0.137585 7 O -0.430958 8 H 0.264643 9 H 0.121134 10 H 0.103379 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020908 2 C 0.233834 3 S -0.088427 7 O -0.166316 APT charges: 1 1 C 0.499717 2 C 0.136509 3 S -0.103347 4 H 0.015586 5 H -0.025171 6 H 0.000635 7 O -0.655251 8 H 0.244806 9 H -0.048342 10 H -0.065142 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386233 2 C 0.111973 3 S -0.087761 7 O -0.410445 Electronic spatial extent (au): = 521.7457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1487 Y= -1.4639 Z= 0.4822 Tot= 1.9222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2453 YY= -32.9249 ZZ= -32.2353 XY= -3.4877 XZ= -2.1145 YZ= -1.5080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1101 YY= 0.2103 ZZ= 0.8999 XY= -3.4877 XZ= -2.1145 YZ= -1.5080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5525 YYY= 0.8576 ZZZ= 1.1671 XYY= 4.9311 XXY= -17.0282 XXZ= 0.2313 XZZ= 1.2053 YZZ= 0.0137 YYZ= 0.7662 XYZ= 3.1789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5805 YYYY= -89.7518 ZZZZ= -56.4438 XXXY= -24.1298 XXXZ= -10.0970 YYYX= -1.6181 YYYZ= -2.7066 ZZZX= -3.0153 ZZZY= -2.1514 XXYY= -105.3810 XXZZ= -102.5074 YYZZ= -22.2368 XXYZ= -4.6144 YYXZ= -1.5817 ZZXY= -0.5360 N-N= 1.625143702132D+02 E-N=-1.635015902231D+03 KE= 5.521122073516D+02 Exact polarizability: 62.713 1.594 47.056 -0.620 0.178 43.320 Approx polarizability: 79.794 4.749 68.619 -0.755 -1.891 65.630 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 0.000158062 0.000774650 0.007031458 2 6 0.000005401 0.000012917 -0.001007654 3 16 -0.000003357 0.000006852 -0.000032118 4 1 0.000005860 -0.000009741 0.000008574 5 1 0.000084064 0.000360532 0.000624248 6 1 -0.000070379 -0.000392956 0.000444582 7 8 0.000053418 -0.000011651 -0.000056470 8 1 0.000007985 0.000019518 -0.000013992 9 1 -0.000474908 -0.002692428 -0.004949151 10 1 0.000233853 0.001932307 -0.002049476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031458 RMS 0.001750538 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4804125692 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000007 -0.000023 -0.000197 Rot= 1.000000 -0.000100 -0.000023 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) = -553.313121716 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.30064758D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.97D+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= 5.35D+00 5.65D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.23D-07 9.88D-05. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.62D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.08 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 -- -88.84953 -19.13541 -10.23033 -10.20717 -7.93583 Alpha occ. eigenvalues -- -5.89973 -5.89625 -5.88960 -1.03480 -0.80534 Alpha occ. eigenvalues -- -0.70350 -0.61367 -0.52928 -0.49366 -0.43586 Alpha occ. eigenvalues -- -0.42123 -0.38493 -0.35736 -0.33849 -0.29188 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.01244 0.00039 0.01443 0.03111 0.03889 Alpha virt. eigenvalues -- 0.05363 0.06732 0.06894 0.07581 0.08309 Alpha virt. eigenvalues -- 0.09703 0.10733 0.12928 0.13652 0.16190 Alpha virt. eigenvalues -- 0.16813 0.17471 0.18619 0.20527 0.21882 Alpha virt. eigenvalues -- 0.23737 0.24568 0.26592 0.29213 0.31339 Alpha virt. eigenvalues -- 0.32697 0.34085 0.34260 0.35387 0.38361 Alpha virt. eigenvalues -- 0.39459 0.40066 0.43794 0.45985 0.48225 Alpha virt. eigenvalues -- 0.49724 0.55555 0.56923 0.58118 0.59499 Alpha virt. eigenvalues -- 0.62292 0.64049 0.67223 0.69912 0.72160 Alpha virt. eigenvalues -- 0.77285 0.80466 0.83910 0.85493 0.90718 Alpha virt. eigenvalues -- 0.93641 0.98124 0.98723 1.03596 1.05183 Alpha virt. eigenvalues -- 1.10986 1.19888 1.21815 1.26431 1.27702 Alpha virt. eigenvalues -- 1.33251 1.39524 1.47113 1.48643 1.51415 Alpha virt. eigenvalues -- 1.53251 1.56492 1.60200 1.68842 1.71029 Alpha virt. eigenvalues -- 1.71765 1.74723 1.77688 1.89444 1.96618 Alpha virt. eigenvalues -- 2.03294 2.04478 2.05712 2.07491 2.15682 Alpha virt. eigenvalues -- 2.19850 2.21452 2.22361 2.24362 2.27585 Alpha virt. eigenvalues -- 2.28337 2.31542 2.34308 2.38074 2.39448 Alpha virt. eigenvalues -- 2.48380 2.49083 2.60199 2.67646 2.70813 Alpha virt. eigenvalues -- 2.75590 2.76652 2.80961 2.95605 3.12524 Alpha virt. eigenvalues -- 3.22516 3.24817 3.25360 3.34359 3.42249 Alpha virt. eigenvalues -- 3.43800 3.47007 3.49549 3.54514 3.56976 Alpha virt. eigenvalues -- 3.73271 3.89539 4.17749 4.20878 4.43530 Alpha virt. eigenvalues -- 4.99896 5.36300 5.77795 6.86581 6.97490 Alpha virt. eigenvalues -- 7.00542 7.13498 7.31029 7.91143 17.32876 Alpha virt. eigenvalues -- 17.37618 17.56685 23.86846 23.92044 49.93167 Alpha virt. eigenvalues -- 189.06751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020160 0.030892 0.095186 -0.006385 -0.006256 -0.026021 2 C 0.030892 5.429373 0.031590 -0.009996 0.370969 0.402363 3 S 0.095186 0.031590 15.849527 0.277945 -0.045908 -0.038568 4 H -0.006385 -0.009996 0.277945 0.656593 -0.007212 0.005290 5 H -0.006256 0.370969 -0.045908 -0.007212 0.575883 -0.030258 6 H -0.026021 0.402363 -0.038568 0.005290 -0.030258 0.546711 7 O 0.230775 -0.126675 0.017959 0.000033 0.004057 0.005115 8 H -0.005708 0.012653 -0.002714 -0.000026 -0.000358 -0.000519 9 H 0.411289 -0.026901 -0.002046 -0.001067 0.007102 -0.009516 10 H 0.462107 -0.070112 -0.013437 0.003663 -0.009358 0.007788 7 8 9 10 1 C 0.230775 -0.005708 0.411289 0.462107 2 C -0.126675 0.012653 -0.026901 -0.070112 3 S 0.017959 -0.002714 -0.002046 -0.013437 4 H 0.000033 -0.000026 -0.001067 0.003663 5 H 0.004057 -0.000358 0.007102 -0.009358 6 H 0.005115 -0.000519 -0.009516 0.007788 7 O 8.145570 0.241943 -0.043318 -0.045209 8 H 0.241943 0.503120 -0.007838 -0.005371 9 H -0.043318 -0.007838 0.609902 -0.058278 10 H -0.045209 -0.005371 -0.058278 0.623825 Mulliken charges: 1 1 C -0.206040 2 C -0.044156 3 S -0.169534 4 H 0.081161 5 H 0.141339 6 H 0.137613 7 O -0.430251 8 H 0.264815 9 H 0.120671 10 H 0.104381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019012 2 C 0.234796 3 S -0.088373 7 O -0.165436 APT charges: 1 1 C 0.502486 2 C 0.135927 3 S -0.102962 4 H 0.015569 5 H -0.025916 6 H 0.001308 7 O -0.656234 8 H 0.245140 9 H -0.052065 10 H -0.063253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387168 2 C 0.111319 3 S -0.087393 7 O -0.411094 Electronic spatial extent (au): = 521.8247 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1495 Y= -1.4619 Z= 0.4984 Tot= 1.9253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2402 YY= -32.9308 ZZ= -32.2447 XY= -3.4841 XZ= -2.0942 YZ= -1.5296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1017 YY= 0.2078 ZZ= 0.8939 XY= -3.4841 XZ= -2.0942 YZ= -1.5296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5647 YYY= 0.8752 ZZZ= 1.2442 XYY= 4.9228 XXY= -17.0179 XXZ= 0.2607 XZZ= 1.1968 YZZ= 0.0184 YYZ= 0.8084 XYZ= 3.1609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.4757 YYYY= -89.7706 ZZZZ= -56.6122 XXXY= -24.1034 XXXZ= -10.0273 YYYX= -1.5980 YYYZ= -2.9101 ZZZX= -2.9362 ZZZY= -2.3152 XXYY= -105.3894 XXZZ= -102.5441 YYZZ= -22.2670 XXYZ= -4.7003 YYXZ= -1.5356 ZZXY= -0.5284 N-N= 1.624804125692D+02 E-N=-1.634939570288D+03 KE= 5.521010471926D+02 Exact polarizability: 62.733 1.593 47.064 -0.598 0.407 43.455 Approx polarizability: 79.829 4.757 68.634 -0.670 -1.537 65.850 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 -0.000112551 -0.000552891 -0.006827824 2 6 -0.000006210 -0.000021906 0.001003999 3 16 0.000003193 -0.000007614 0.000032599 4 1 -0.000005288 0.000008444 -0.000008317 5 1 -0.000083448 -0.000358340 -0.000619204 6 1 0.000070139 0.000395318 -0.000446958 7 8 -0.000060746 0.000008035 0.000054276 8 1 -0.000007638 -0.000018873 0.000013576 9 1 0.000444784 0.002543595 0.004690866 10 1 -0.000242234 -0.001995768 0.002106987 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827824 RMS 0.001693000 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5514505706 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000027 -0.000183 0.000001 Rot= 1.000000 -0.000006 -0.000000 -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) = -553.313118643 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.29683013D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.98D+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= 5.35D+00 5.67D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.42D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 2.84D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.26D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-10 3.78D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.53D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 50.97 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 -- -88.84946 -19.13536 -10.22993 -10.20579 -7.93576 Alpha occ. eigenvalues -- -5.89966 -5.89618 -5.88953 -1.03475 -0.80574 Alpha occ. eigenvalues -- -0.70353 -0.61484 -0.52938 -0.49434 -0.43574 Alpha occ. eigenvalues -- -0.42185 -0.38562 -0.35750 -0.33852 -0.29193 Alpha occ. eigenvalues -- -0.24821 Alpha virt. eigenvalues -- -0.01242 0.00047 0.01455 0.03126 0.03908 Alpha virt. eigenvalues -- 0.05364 0.06738 0.06904 0.07591 0.08322 Alpha virt. eigenvalues -- 0.09702 0.10739 0.12955 0.13671 0.16302 Alpha virt. eigenvalues -- 0.16869 0.17508 0.18616 0.20534 0.21959 Alpha virt. eigenvalues -- 0.23751 0.24599 0.26624 0.29215 0.31355 Alpha virt. eigenvalues -- 0.32696 0.34106 0.34272 0.35323 0.38366 Alpha virt. eigenvalues -- 0.39466 0.40073 0.43772 0.45992 0.48248 Alpha virt. eigenvalues -- 0.49728 0.55568 0.57011 0.58168 0.59603 Alpha virt. eigenvalues -- 0.62304 0.64129 0.67311 0.70317 0.72197 Alpha virt. eigenvalues -- 0.77297 0.80465 0.83904 0.85511 0.90808 Alpha virt. eigenvalues -- 0.93575 0.98143 0.98714 1.03622 1.05193 Alpha virt. eigenvalues -- 1.10996 1.19870 1.21807 1.26399 1.27652 Alpha virt. eigenvalues -- 1.33274 1.39558 1.47140 1.48683 1.51424 Alpha virt. eigenvalues -- 1.53337 1.56480 1.60498 1.68885 1.71181 Alpha virt. eigenvalues -- 1.71818 1.74825 1.77857 1.89469 1.96738 Alpha virt. eigenvalues -- 2.03398 2.04683 2.05922 2.07752 2.15997 Alpha virt. eigenvalues -- 2.20170 2.21624 2.22567 2.24578 2.27741 Alpha virt. eigenvalues -- 2.28771 2.32135 2.34761 2.38136 2.39805 Alpha virt. eigenvalues -- 2.48542 2.49390 2.60244 2.67639 2.70783 Alpha virt. eigenvalues -- 2.75534 2.76690 2.80992 2.95605 3.12480 Alpha virt. eigenvalues -- 3.22581 3.24891 3.25317 3.34526 3.42279 Alpha virt. eigenvalues -- 3.43651 3.46631 3.49503 3.54575 3.56916 Alpha virt. eigenvalues -- 3.73637 3.89631 4.18538 4.22453 4.43918 Alpha virt. eigenvalues -- 4.99891 5.36324 5.77816 6.86586 6.97496 Alpha virt. eigenvalues -- 7.00569 7.13526 7.31043 7.91130 17.32884 Alpha virt. eigenvalues -- 17.37624 17.56675 23.88044 23.92496 49.93175 Alpha virt. eigenvalues -- 189.06738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015363 0.035072 0.094577 -0.006461 -0.005961 -0.025974 2 C 0.035072 5.418765 0.033009 -0.009774 0.371554 0.403436 3 S 0.094577 0.033009 15.848830 0.278022 -0.045513 -0.038494 4 H -0.006461 -0.009774 0.278022 0.656290 -0.007229 0.005308 5 H -0.005961 0.371554 -0.045513 -0.007229 0.575599 -0.030573 6 H -0.025974 0.403436 -0.038494 0.005308 -0.030573 0.546641 7 O 0.230692 -0.126592 0.017985 0.000034 0.004113 0.005174 8 H -0.005783 0.012771 -0.002717 -0.000026 -0.000358 -0.000525 9 H 0.411689 -0.026705 -0.002037 -0.001066 0.007143 -0.009531 10 H 0.462487 -0.070263 -0.013528 0.003665 -0.009363 0.007809 7 8 9 10 1 C 0.230692 -0.005783 0.411689 0.462487 2 C -0.126592 0.012771 -0.026705 -0.070263 3 S 0.017985 -0.002717 -0.002037 -0.013528 4 H 0.000034 -0.000026 -0.001066 0.003665 5 H 0.004113 -0.000358 0.007143 -0.009363 6 H 0.005174 -0.000525 -0.009531 0.007809 7 O 8.145979 0.241870 -0.042927 -0.045530 8 H 0.241870 0.503228 -0.007861 -0.005347 9 H -0.042927 -0.007861 0.608876 -0.058406 10 H -0.045530 -0.005347 -0.058406 0.624701 Mulliken charges: 1 1 C -0.205701 2 C -0.041272 3 S -0.170133 4 H 0.081236 5 H 0.140587 6 H 0.136731 7 O -0.430797 8 H 0.264748 9 H 0.120825 10 H 0.103776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018901 2 C 0.236045 3 S -0.088897 7 O -0.166049 APT charges: 1 1 C 0.502949 2 C 0.132527 3 S -0.103045 4 H 0.015759 5 H -0.024219 6 H 0.002208 7 O -0.656407 8 H 0.244952 9 H -0.050336 10 H -0.064387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388226 2 C 0.110516 3 S -0.087286 7 O -0.411456 Electronic spatial extent (au): = 521.6551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1514 Y= -1.4582 Z= 0.4905 Tot= 1.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2404 YY= -32.9151 ZZ= -32.2353 XY= -3.4821 XZ= -2.1032 YZ= -1.5177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1101 YY= 0.2152 ZZ= 0.8949 XY= -3.4821 XZ= -2.1032 YZ= -1.5177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5813 YYY= 0.9249 ZZZ= 1.2041 XYY= 4.9288 XXY= -17.0077 XXZ= 0.2458 XZZ= 1.2028 YZZ= 0.0198 YYZ= 0.7927 XYZ= 3.1722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.6017 YYYY= -89.5813 ZZZZ= -56.4001 XXXY= -24.0954 XXXZ= -10.0576 YYYX= -1.5889 YYYZ= -2.7978 ZZZX= -2.9710 ZZZY= -2.2398 XXYY= -105.3554 XXZZ= -102.5038 YYZZ= -22.2258 XXYZ= -4.6598 YYXZ= -1.5564 ZZXY= -0.5260 N-N= 1.625514505706D+02 E-N=-1.635097800318D+03 KE= 5.521238061060D+02 Exact polarizability: 62.683 1.563 46.941 -0.613 0.298 43.274 Approx polarizability: 79.750 4.723 68.459 -0.717 -1.702 65.535 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 -0.000135263 -0.000302063 0.000047553 2 6 -0.000674439 -0.005347949 -0.000088781 3 16 -0.000045349 -0.000037573 0.000068023 4 1 0.000016900 0.000044516 -0.000051419 5 1 0.000355922 0.002135245 0.003905605 6 1 0.000407901 0.003189588 -0.003832482 7 8 0.000014775 0.000018645 0.000000923 8 1 0.000010748 0.000005654 -0.000000280 9 1 0.000020848 0.000093639 0.000178775 10 1 0.000027957 0.000200299 -0.000227918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005347949 RMS 0.001573640 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4433561980 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000027 0.000183 -0.000001 Rot= 1.000000 0.000006 0.000000 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) = -553.313120397 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.30390230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.96D+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= 5.36D+00 5.62D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-02 5.07D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.59D-10 3.79D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.58D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.94D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.15 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 -- -88.84959 -19.13535 -10.22993 -10.20847 -7.93588 Alpha occ. eigenvalues -- -5.89978 -5.89630 -5.88965 -1.03473 -0.80501 Alpha occ. eigenvalues -- -0.70369 -0.61281 -0.52945 -0.49334 -0.43567 Alpha occ. eigenvalues -- -0.42119 -0.38410 -0.35751 -0.33838 -0.29197 Alpha occ. eigenvalues -- -0.24820 Alpha virt. eigenvalues -- -0.01241 0.00035 0.01431 0.03092 0.03894 Alpha virt. eigenvalues -- 0.05357 0.06728 0.06888 0.07578 0.08294 Alpha virt. eigenvalues -- 0.09703 0.10727 0.12902 0.13662 0.16073 Alpha virt. eigenvalues -- 0.16815 0.17484 0.18610 0.20520 0.21838 Alpha virt. eigenvalues -- 0.23722 0.24606 0.26561 0.29208 0.31323 Alpha virt. eigenvalues -- 0.32698 0.34067 0.34254 0.35445 0.38362 Alpha virt. eigenvalues -- 0.39464 0.40094 0.43748 0.45995 0.48203 Alpha virt. eigenvalues -- 0.49719 0.55578 0.56785 0.58138 0.59504 Alpha virt. eigenvalues -- 0.62255 0.64024 0.67315 0.69523 0.72164 Alpha virt. eigenvalues -- 0.77276 0.80464 0.83921 0.85481 0.90685 Alpha virt. eigenvalues -- 0.93673 0.98137 0.98704 1.03579 1.05174 Alpha virt. eigenvalues -- 1.10984 1.19896 1.21819 1.26437 1.27739 Alpha virt. eigenvalues -- 1.33265 1.39508 1.47100 1.48686 1.51368 Alpha virt. eigenvalues -- 1.53320 1.56513 1.59913 1.68828 1.70882 Alpha virt. eigenvalues -- 1.71794 1.74682 1.77695 1.89399 1.96574 Alpha virt. eigenvalues -- 2.03221 2.04249 2.05802 2.07239 2.15436 Alpha virt. eigenvalues -- 2.19523 2.21282 2.22476 2.24238 2.27508 Alpha virt. eigenvalues -- 2.27991 2.30884 2.34355 2.38090 2.39422 Alpha virt. eigenvalues -- 2.48211 2.49064 2.60252 2.67668 2.70922 Alpha virt. eigenvalues -- 2.75604 2.76654 2.80969 2.95671 3.12500 Alpha virt. eigenvalues -- 3.22429 3.24747 3.25401 3.34268 3.42195 Alpha virt. eigenvalues -- 3.43800 3.47350 3.49510 3.54442 3.57028 Alpha virt. eigenvalues -- 3.73025 3.89637 4.17100 4.20311 4.43295 Alpha virt. eigenvalues -- 4.99908 5.36310 5.77788 6.86579 6.97490 Alpha virt. eigenvalues -- 7.00579 7.13496 7.31046 7.91159 17.32869 Alpha virt. eigenvalues -- 17.37617 17.56700 23.85649 23.92323 49.93168 Alpha virt. eigenvalues -- 189.06770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017656 0.030345 0.095682 -0.006306 -0.006776 -0.026185 2 C 0.030345 5.436558 0.030306 -0.010196 0.370822 0.401258 3 S 0.095682 0.030306 15.850326 0.277915 -0.046153 -0.038715 4 H -0.006306 -0.010196 0.277915 0.656748 -0.007203 0.005266 5 H -0.006776 0.370822 -0.046153 -0.007203 0.575855 -0.029964 6 H -0.026185 0.401258 -0.038715 0.005266 -0.029964 0.547152 7 O 0.231170 -0.126885 0.017974 0.000033 0.004027 0.005044 8 H -0.005566 0.012573 -0.002712 -0.000025 -0.000354 -0.000519 9 H 0.411433 -0.026499 -0.002042 -0.001080 0.007092 -0.009506 10 H 0.462589 -0.070520 -0.013512 0.003706 -0.009336 0.007752 7 8 9 10 1 C 0.231170 -0.005566 0.411433 0.462589 2 C -0.126885 0.012573 -0.026499 -0.070520 3 S 0.017974 -0.002712 -0.002042 -0.013512 4 H 0.000033 -0.000025 -0.001080 0.003706 5 H 0.004027 -0.000354 0.007092 -0.009336 6 H 0.005044 -0.000519 -0.009506 0.007752 7 O 8.145568 0.241810 -0.042863 -0.045464 8 H 0.241810 0.503295 -0.007861 -0.005346 9 H -0.042863 -0.007861 0.608735 -0.058438 10 H -0.045464 -0.005346 -0.058438 0.624570 Mulliken charges: 1 1 C -0.204042 2 C -0.047761 3 S -0.169068 4 H 0.081144 5 H 0.141989 6 H 0.138416 7 O -0.430413 8 H 0.264705 9 H 0.121030 10 H 0.104000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020988 2 C 0.232644 3 S -0.087924 7 O -0.165708 APT charges: 1 1 C 0.499155 2 C 0.139958 3 S -0.103280 4 H 0.015397 5 H -0.026879 6 H -0.000276 7 O -0.655057 8 H 0.244989 9 H -0.050021 10 H -0.063984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385149 2 C 0.112803 3 S -0.087883 7 O -0.410069 Electronic spatial extent (au): = 521.9150 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1467 Y= -1.4679 Z= 0.4899 Tot= 1.9261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2453 YY= -32.9403 ZZ= -32.2444 XY= -3.4900 XZ= -2.1057 YZ= -1.5197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1019 YY= 0.2030 ZZ= 0.8989 XY= -3.4900 XZ= -2.1057 YZ= -1.5197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5342 YYY= 0.8065 ZZZ= 1.2066 XYY= 4.9254 XXY= -17.0388 XXZ= 0.2459 XZZ= 1.1994 YZZ= 0.0118 YYZ= 0.7815 XYZ= 3.1678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.4575 YYYY= -89.9394 ZZZZ= -56.6548 XXXY= -24.1388 XXXZ= -10.0673 YYYX= -1.6284 YYYZ= -2.8182 ZZZX= -2.9810 ZZZY= -2.2261 XXYY= -105.4145 XXZZ= -102.5474 YYZZ= -22.2773 XXYZ= -4.6545 YYXZ= -1.5614 ZZXY= -0.5390 N-N= 1.624433561980D+02 E-N=-1.634857777599D+03 KE= 5.520894400646D+02 Exact polarizability: 62.762 1.625 47.179 -0.604 0.285 43.501 Approx polarizability: 79.873 4.783 68.794 -0.708 -1.727 65.945 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 0.000136899 0.000305378 -0.000048091 2 6 0.000636494 0.005127613 0.000104024 3 16 0.000047017 0.000038310 -0.000068112 4 1 -0.000016018 -0.000045725 0.000051877 5 1 -0.000339512 -0.002054746 -0.003755501 6 1 -0.000390537 -0.003054815 0.003668197 7 8 -0.000015113 -0.000018046 -0.000001194 8 1 -0.000010568 -0.000004416 -0.000000243 9 1 -0.000020923 -0.000093072 -0.000179386 10 1 -0.000027740 -0.000200479 0.000228429 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127613 RMS 0.001509440 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4945698121 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000001 -0.000017 0.000277 Rot= 1.000000 -0.000093 0.000003 -0.000000 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) = -553.313117595 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29796635D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.98D+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= 5.36D+00 5.62D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.43D-02 5.09D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.36D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.14D-07 9.81D-05. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.51D-10 3.71D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.43D-13 1.26D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.91D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.06 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 -- -88.84953 -19.13535 -10.22992 -10.20720 -7.93583 Alpha occ. eigenvalues -- -5.89973 -5.89625 -5.88960 -1.03474 -0.80537 Alpha occ. eigenvalues -- -0.70361 -0.61385 -0.52945 -0.49362 -0.43578 Alpha occ. eigenvalues -- -0.42110 -0.38540 -0.35747 -0.33835 -0.29195 Alpha occ. eigenvalues -- -0.24816 Alpha virt. eigenvalues -- -0.01244 0.00033 0.01443 0.03120 0.03899 Alpha virt. eigenvalues -- 0.05360 0.06734 0.06900 0.07578 0.08317 Alpha virt. eigenvalues -- 0.09699 0.10727 0.12935 0.13663 0.16195 Alpha virt. eigenvalues -- 0.16835 0.17486 0.18610 0.20523 0.21877 Alpha virt. eigenvalues -- 0.23739 0.24605 0.26592 0.29209 0.31350 Alpha virt. eigenvalues -- 0.32698 0.34084 0.34258 0.35393 0.38370 Alpha virt. eigenvalues -- 0.39474 0.40071 0.43752 0.45991 0.48249 Alpha virt. eigenvalues -- 0.49719 0.55565 0.56881 0.58160 0.59540 Alpha virt. eigenvalues -- 0.62254 0.64067 0.67315 0.69924 0.72176 Alpha virt. eigenvalues -- 0.77310 0.80475 0.83910 0.85491 0.90742 Alpha virt. eigenvalues -- 0.93613 0.98135 0.98704 1.03609 1.05173 Alpha virt. eigenvalues -- 1.10992 1.19891 1.21808 1.26425 1.27702 Alpha virt. eigenvalues -- 1.33263 1.39538 1.47111 1.48691 1.51381 Alpha virt. eigenvalues -- 1.53324 1.56498 1.60218 1.68856 1.71022 Alpha virt. eigenvalues -- 1.71799 1.74761 1.77737 1.89444 1.96612 Alpha virt. eigenvalues -- 2.03189 2.04481 2.05838 2.07541 2.15670 Alpha virt. eigenvalues -- 2.19909 2.21430 2.22480 2.24512 2.27459 Alpha virt. eigenvalues -- 2.28313 2.31692 2.34492 2.38134 2.39601 Alpha virt. eigenvalues -- 2.48278 2.49313 2.60250 2.67701 2.70741 Alpha virt. eigenvalues -- 2.75634 2.76685 2.80979 2.95645 3.12468 Alpha virt. eigenvalues -- 3.22704 3.24657 3.25364 3.34407 3.42223 Alpha virt. eigenvalues -- 3.43737 3.46996 3.49491 3.54496 3.56959 Alpha virt. eigenvalues -- 3.73297 3.89633 4.18072 4.21048 4.43619 Alpha virt. eigenvalues -- 4.99899 5.36317 5.77797 6.86584 6.97491 Alpha virt. eigenvalues -- 7.00576 7.13510 7.31045 7.91137 17.32874 Alpha virt. eigenvalues -- 17.37619 17.56683 23.86813 23.92379 49.93171 Alpha virt. eigenvalues -- 189.06744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016576 0.032560 0.095077 -0.006245 -0.007014 -0.025458 2 C 0.032560 5.428068 0.031623 -0.010281 0.371544 0.402121 3 S 0.095077 0.031623 15.849622 0.278182 -0.046141 -0.038466 4 H -0.006245 -0.010281 0.278182 0.656265 -0.007198 0.005312 5 H -0.007014 0.371544 -0.046141 -0.007198 0.576177 -0.030257 6 H -0.025458 0.402121 -0.038466 0.005312 -0.030257 0.546481 7 O 0.230888 -0.126672 0.017982 0.000036 0.003975 0.005210 8 H -0.005618 0.012628 -0.002716 -0.000026 -0.000356 -0.000521 9 H 0.411253 -0.026317 -0.002007 -0.001072 0.007096 -0.009517 10 H 0.462895 -0.070696 -0.013555 0.003678 -0.009353 0.007806 7 8 9 10 1 C 0.230888 -0.005618 0.411253 0.462895 2 C -0.126672 0.012628 -0.026317 -0.070696 3 S 0.017982 -0.002716 -0.002007 -0.013555 4 H 0.000036 -0.000026 -0.001072 0.003678 5 H 0.003975 -0.000356 0.007096 -0.009353 6 H 0.005210 -0.000521 -0.009517 0.007806 7 O 8.145749 0.241812 -0.042840 -0.045548 8 H 0.241812 0.503284 -0.007872 -0.005334 9 H -0.042840 -0.007872 0.608766 -0.058437 10 H -0.045548 -0.005334 -0.058437 0.624690 Mulliken charges: 1 1 C -0.204914 2 C -0.044578 3 S -0.169602 4 H 0.081349 5 H 0.141528 6 H 0.137290 7 O -0.430593 8 H 0.264718 9 H 0.120947 10 H 0.103854 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019888 2 C 0.234240 3 S -0.088253 7 O -0.165875 APT charges: 1 1 C 0.500910 2 C 0.136761 3 S -0.103621 4 H 0.015910 5 H -0.026536 6 H 0.001620 7 O -0.655661 8 H 0.244980 9 H -0.050182 10 H -0.064181 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386547 2 C 0.111846 3 S -0.087711 7 O -0.410682 Electronic spatial extent (au): = 521.7928 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1481 Y= -1.4633 Z= 0.4857 Tot= 1.9223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2420 YY= -32.9290 ZZ= -32.2400 XY= -3.4873 XZ= -2.1092 YZ= -1.5199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1050 YY= 0.2080 ZZ= 0.8970 XY= -3.4873 XZ= -2.1092 YZ= -1.5199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5563 YYY= 0.8637 ZZZ= 1.1696 XYY= 4.9247 XXY= -17.0217 XXZ= 0.2391 XZZ= 1.1984 YZZ= 0.0158 YYZ= 0.7768 XYZ= 3.1716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5250 YYYY= -89.7572 ZZZZ= -56.5515 XXXY= -24.1236 XXXZ= -10.0915 YYYX= -1.6149 YYYZ= -2.8615 ZZZX= -2.9964 ZZZY= -2.2814 XXYY= -105.3803 XXZZ= -102.5283 YYZZ= -22.2555 XXYZ= -4.6840 YYXZ= -1.5668 ZZXY= -0.5337 N-N= 1.624945698121D+02 E-N=-1.634971348450D+03 KE= 5.521056425826D+02 Exact polarizability: 62.733 1.603 47.054 -0.578 0.384 43.406 Approx polarizability: 79.831 4.768 68.617 -0.685 -1.578 65.770 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 0.000026582 -0.000073703 0.001220550 2 6 0.000020103 -0.000497828 0.007418857 3 16 -0.000041996 -0.000069816 0.000040860 4 1 0.000031127 0.000059434 -0.000081125 5 1 -0.000397449 -0.002417948 -0.004110073 6 1 0.000377006 0.002935101 -0.003304011 7 8 -0.000005249 0.000000433 -0.000026641 8 1 -0.000002484 0.000001854 -0.000009212 9 1 -0.000041512 -0.000368319 -0.000675206 10 1 0.000033873 0.000430792 -0.000473999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007418857 RMS 0.001829199 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5002241884 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000001 0.000017 -0.000277 Rot= 1.000000 0.000093 -0.000003 0.000000 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) = -553.313117271 A.U. after 8 cycles NFock= 8 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 0.29920806D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.96D+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= 5.35D+00 5.66D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.44D-02 5.05D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.37D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.32D-07 1.06D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.73D-10 3.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.69D-13 1.29D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.05 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 -- -88.84951 -19.13536 -10.22994 -10.20705 -7.93581 Alpha occ. eigenvalues -- -5.89971 -5.89623 -5.88958 -1.03474 -0.80538 Alpha occ. eigenvalues -- -0.70360 -0.61383 -0.52938 -0.49404 -0.43563 Alpha occ. eigenvalues -- -0.42195 -0.38431 -0.35754 -0.33856 -0.29195 Alpha occ. eigenvalues -- -0.24825 Alpha virt. eigenvalues -- -0.01238 0.00049 0.01443 0.03098 0.03904 Alpha virt. eigenvalues -- 0.05362 0.06731 0.06893 0.07592 0.08299 Alpha virt. eigenvalues -- 0.09706 0.10738 0.12921 0.13670 0.16188 Alpha virt. eigenvalues -- 0.16841 0.17504 0.18616 0.20531 0.21923 Alpha virt. eigenvalues -- 0.23735 0.24599 0.26593 0.29214 0.31328 Alpha virt. eigenvalues -- 0.32696 0.34090 0.34267 0.35376 0.38357 Alpha virt. eigenvalues -- 0.39456 0.40097 0.43769 0.45997 0.48201 Alpha virt. eigenvalues -- 0.49728 0.55580 0.56924 0.58144 0.59553 Alpha virt. eigenvalues -- 0.62304 0.64074 0.67316 0.69931 0.72186 Alpha virt. eigenvalues -- 0.77260 0.80454 0.83915 0.85500 0.90752 Alpha virt. eigenvalues -- 0.93634 0.98145 0.98714 1.03592 1.05195 Alpha virt. eigenvalues -- 1.10988 1.19878 1.21819 1.26411 1.27688 Alpha virt. eigenvalues -- 1.33276 1.39528 1.47130 1.48678 1.51411 Alpha virt. eigenvalues -- 1.53333 1.56496 1.60189 1.68853 1.71038 Alpha virt. eigenvalues -- 1.71814 1.74740 1.77815 1.89426 1.96686 Alpha virt. eigenvalues -- 2.03423 2.04494 2.05887 2.07425 2.15769 Alpha virt. eigenvalues -- 2.19758 2.21477 2.22559 2.24332 2.27739 Alpha virt. eigenvalues -- 2.28482 2.31366 2.34642 2.38089 2.39603 Alpha virt. eigenvalues -- 2.48458 2.49151 2.60246 2.67605 2.70966 Alpha virt. eigenvalues -- 2.75506 2.76658 2.80980 2.95629 3.12512 Alpha virt. eigenvalues -- 3.22270 3.25042 3.25331 3.34386 3.42249 Alpha virt. eigenvalues -- 3.43718 3.46981 3.49526 3.54520 3.56977 Alpha virt. eigenvalues -- 3.73342 3.89629 4.18116 4.21148 4.43637 Alpha virt. eigenvalues -- 4.99901 5.36317 5.77807 6.86580 6.97495 Alpha virt. eigenvalues -- 7.00572 7.13513 7.31044 7.91152 17.32879 Alpha virt. eigenvalues -- 17.37622 17.56691 23.86966 23.92370 49.93172 Alpha virt. eigenvalues -- 189.06764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.016455 0.032815 0.095195 -0.006522 -0.005721 -0.026715 2 C 0.032815 5.427385 0.031663 -0.009688 0.370824 0.402588 3 S 0.095195 0.031663 15.849537 0.277755 -0.045524 -0.038750 4 H -0.006522 -0.009688 0.277755 0.656771 -0.007234 0.005262 5 H -0.005721 0.370824 -0.045524 -0.007234 0.575278 -0.030276 6 H -0.026715 0.402588 -0.038750 0.005262 -0.030276 0.547296 7 O 0.230978 -0.126810 0.017977 0.000031 0.004166 0.005009 8 H -0.005731 0.012717 -0.002713 -0.000026 -0.000356 -0.000524 9 H 0.411870 -0.026890 -0.002072 -0.001074 0.007140 -0.009519 10 H 0.462181 -0.070088 -0.013485 0.003693 -0.009346 0.007755 7 8 9 10 1 C 0.230978 -0.005731 0.411870 0.462181 2 C -0.126810 0.012717 -0.026890 -0.070088 3 S 0.017977 -0.002713 -0.002072 -0.013485 4 H 0.000031 -0.000026 -0.001074 0.003693 5 H 0.004166 -0.000356 0.007140 -0.009346 6 H 0.005009 -0.000524 -0.009519 0.007755 7 O 8.145796 0.241867 -0.042950 -0.045446 8 H 0.241867 0.503240 -0.007850 -0.005359 9 H -0.042950 -0.007850 0.608846 -0.058407 10 H -0.045446 -0.005359 -0.058407 0.624580 Mulliken charges: 1 1 C -0.204804 2 C -0.044516 3 S -0.169583 4 H 0.081032 5 H 0.141049 6 H 0.137875 7 O -0.430617 8 H 0.264735 9 H 0.120908 10 H 0.103922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020025 2 C 0.234408 3 S -0.088551 7 O -0.165882 APT charges: 1 1 C 0.501197 2 C 0.135747 3 S -0.102697 4 H 0.015247 5 H -0.024586 6 H 0.000299 7 O -0.655803 8 H 0.244961 9 H -0.050175 10 H -0.064189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.386833 2 C 0.111459 3 S -0.087450 7 O -0.410843 Electronic spatial extent (au): = 521.7775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1500 Y= -1.4629 Z= 0.4946 Tot= 1.9254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2436 YY= -32.9266 ZZ= -32.2397 XY= -3.4848 XZ= -2.0998 YZ= -1.5176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1069 YY= 0.2101 ZZ= 0.8969 XY= -3.4848 XZ= -2.0998 YZ= -1.5176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5591 YYY= 0.8671 ZZZ= 1.2410 XYY= 4.9295 XXY= -17.0248 XXZ= 0.2526 XZZ= 1.2038 YZZ= 0.0157 YYZ= 0.7973 XYZ= 3.1684 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.5338 YYYY= -89.7648 ZZZZ= -56.5034 XXXY= -24.1106 XXXZ= -10.0335 YYYX= -1.6025 YYYZ= -2.7548 ZZZX= -2.9557 ZZZY= -2.1848 XXYY= -105.3896 XXZZ= -102.5228 YYZZ= -22.2478 XXYZ= -4.6303 YYXZ= -1.5509 ZZXY= -0.5313 N-N= 1.625002241884D+02 E-N=-1.634984175641D+03 KE= 5.521076230896D+02 Exact polarizability: 62.712 1.584 47.067 -0.640 0.200 43.368 Approx polarizability: 79.792 4.738 68.636 -0.740 -1.851 65.710 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 -0.000025523 0.000082787 -0.001217901 2 6 -0.000061921 0.000253085 -0.007480015 3 16 0.000044638 0.000070986 -0.000040452 4 1 -0.000030208 -0.000060858 0.000081478 5 1 0.000420177 0.002536325 0.004297637 6 1 -0.000361677 -0.002814575 0.003177525 7 8 0.000004845 0.000000035 0.000026277 8 1 0.000002657 -0.000000654 0.000008693 9 1 0.000040889 0.000366194 0.000670397 10 1 -0.000033877 -0.000433325 0.000476361 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480015 RMS 0.001841734 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.4454233549 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= 0.000160 -0.000145 -0.000023 Rot= 1.000000 -0.000000 -0.000006 0.000033 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) = -553.313085933 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 0.29876756D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.33D+01 2.00D+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= 5.34D+00 5.66D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.47D-02 5.03D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.38D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.27D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.66D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.65D-13 1.22D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.15 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 -- -88.84949 -19.13614 -10.22978 -10.20708 -7.93579 Alpha occ. eigenvalues -- -5.89969 -5.89621 -5.88956 -1.03288 -0.80510 Alpha occ. eigenvalues -- -0.70304 -0.61361 -0.52819 -0.49372 -0.43553 Alpha occ. eigenvalues -- -0.42141 -0.38476 -0.35721 -0.33837 -0.29161 Alpha occ. eigenvalues -- -0.24816 Alpha virt. eigenvalues -- -0.01294 0.00017 0.01441 0.03112 0.03900 Alpha virt. eigenvalues -- 0.05360 0.06733 0.06878 0.07580 0.08309 Alpha virt. eigenvalues -- 0.09699 0.10725 0.12920 0.13670 0.16152 Alpha virt. eigenvalues -- 0.16794 0.17403 0.18589 0.20534 0.21907 Alpha virt. eigenvalues -- 0.23735 0.24589 0.26598 0.29221 0.31348 Alpha virt. eigenvalues -- 0.32703 0.34079 0.34275 0.35387 0.38358 Alpha virt. eigenvalues -- 0.39452 0.40086 0.43761 0.45996 0.48220 Alpha virt. eigenvalues -- 0.49603 0.55190 0.56901 0.58160 0.59546 Alpha virt. eigenvalues -- 0.62262 0.64084 0.67310 0.69919 0.72179 Alpha virt. eigenvalues -- 0.77281 0.80465 0.83904 0.85499 0.90735 Alpha virt. eigenvalues -- 0.93604 0.98131 0.98746 1.03630 1.05171 Alpha virt. eigenvalues -- 1.11033 1.19909 1.21846 1.26413 1.27737 Alpha virt. eigenvalues -- 1.33075 1.39607 1.47124 1.48650 1.51435 Alpha virt. eigenvalues -- 1.53347 1.56401 1.60206 1.68630 1.71033 Alpha virt. eigenvalues -- 1.71735 1.74750 1.77828 1.89444 1.96579 Alpha virt. eigenvalues -- 2.03187 2.04302 2.05583 2.07087 2.15682 Alpha virt. eigenvalues -- 2.19802 2.21361 2.22526 2.24428 2.27633 Alpha virt. eigenvalues -- 2.28350 2.31475 2.34542 2.38079 2.39571 Alpha virt. eigenvalues -- 2.48350 2.49228 2.59974 2.67668 2.70795 Alpha virt. eigenvalues -- 2.75513 2.76651 2.80982 2.94321 3.12360 Alpha virt. eigenvalues -- 3.22488 3.24846 3.25322 3.34317 3.42198 Alpha virt. eigenvalues -- 3.43736 3.46992 3.49452 3.54451 3.56863 Alpha virt. eigenvalues -- 3.73325 3.89686 4.18092 4.21103 4.43579 Alpha virt. eigenvalues -- 4.99875 5.35924 5.75701 6.86601 6.97600 Alpha virt. eigenvalues -- 7.00587 7.13547 7.31345 7.91149 17.32880 Alpha virt. eigenvalues -- 17.37624 17.56692 23.86877 23.92383 49.92649 Alpha virt. eigenvalues -- 189.06758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015729 0.033533 0.095041 -0.006415 -0.006458 -0.026116 2 C 0.033533 5.427049 0.031584 -0.009965 0.371281 0.402381 3 S 0.095041 0.031584 15.849683 0.277987 -0.045833 -0.038604 4 H -0.006415 -0.009965 0.277987 0.656508 -0.007214 0.005287 5 H -0.006458 0.371281 -0.045833 -0.007214 0.575710 -0.030284 6 H -0.026116 0.402381 -0.038604 0.005287 -0.030284 0.546877 7 O 0.230622 -0.126871 0.018028 0.000034 0.004092 0.005120 8 H -0.004897 0.012201 -0.002743 -0.000025 -0.000360 -0.000517 9 H 0.411452 -0.026520 -0.002009 -0.001074 0.007123 -0.009531 10 H 0.462522 -0.070374 -0.013524 0.003686 -0.009363 0.007786 7 8 9 10 1 C 0.230622 -0.004897 0.411452 0.462522 2 C -0.126871 0.012201 -0.026520 -0.070374 3 S 0.018028 -0.002743 -0.002009 -0.013524 4 H 0.000034 -0.000025 -0.001074 0.003686 5 H 0.004092 -0.000360 0.007123 -0.009363 6 H 0.005120 -0.000517 -0.009531 0.007786 7 O 8.148843 0.239628 -0.042959 -0.045488 8 H 0.239628 0.504747 -0.007892 -0.005418 9 H -0.042959 -0.007892 0.609116 -0.058525 10 H -0.045488 -0.005418 -0.058525 0.624918 Mulliken charges: 1 1 C -0.205015 2 C -0.044298 3 S -0.169610 4 H 0.081192 5 H 0.141306 6 H 0.137601 7 O -0.431049 8 H 0.265276 9 H 0.120818 10 H 0.103780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019583 2 C 0.234608 3 S -0.088418 7 O -0.165773 APT charges: 1 1 C 0.500442 2 C 0.135699 3 S -0.103329 4 H 0.015584 5 H -0.025448 6 H 0.001057 7 O -0.651723 8 H 0.242401 9 H -0.050324 10 H -0.064357 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385760 2 C 0.111307 3 S -0.087745 7 O -0.409322 Electronic spatial extent (au): = 521.8839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1572 Y= -1.4672 Z= 0.4895 Tot= 1.9317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2039 YY= -32.9277 ZZ= -32.2514 XY= -3.5089 XZ= -2.1082 YZ= -1.5168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0762 YY= 0.2000 ZZ= 0.8762 XY= -3.5089 XZ= -2.1082 YZ= -1.5168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.7101 YYY= 0.8746 ZZZ= 1.2080 XYY= 4.9374 XXY= -17.1150 XXZ= 0.2309 XZZ= 1.1707 YZZ= 0.0217 YYZ= 0.7865 XYZ= 3.1767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.0646 YYYY= -89.8047 ZZZZ= -56.5463 XXXY= -24.4297 XXXZ= -10.1130 YYYX= -1.5773 YYYZ= -2.8087 ZZZX= -2.9670 ZZZY= -2.2360 XXYY= -105.3575 XXZZ= -102.6248 YYZZ= -22.2645 XXYZ= -4.6366 YYXZ= -1.5601 ZZXY= -0.5136 N-N= 1.624454233549D+02 E-N=-1.634869072751D+03 KE= 5.520893978062D+02 Exact polarizability: 62.933 1.518 47.112 -0.622 0.299 43.395 Approx polarizability: 80.043 4.646 68.738 -0.729 -1.699 65.752 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 -0.000045537 -0.000229370 -0.000040876 2 6 0.000002733 0.000036715 0.000004348 3 16 -0.000004849 -0.000003468 0.000001652 4 1 0.000001029 -0.000000838 -0.000001404 5 1 -0.000007336 0.000004390 0.000005706 6 1 -0.000006010 0.000004264 -0.000004285 7 8 0.007380154 -0.006444160 -0.001032101 8 1 -0.007261459 0.006639714 0.001058586 9 1 -0.000029913 -0.000000110 0.000012155 10 1 -0.000028811 -0.000007136 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.007380154 RMS 0.002549864 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 162.5498605293 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= 1.01D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44374/Gau-2071039.chk" B after Tr= -0.000160 0.000145 0.000023 Rot= 1.000000 0.000000 0.000006 -0.000033 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) = -553.313081179 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.29866213D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404593. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.29D+01 1.94D+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= 5.37D+00 5.63D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 7.40D-02 5.12D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 2.35D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 5.19D-07 1.01D-04. 21 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 5.57D-10 3.76D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 5.45D-13 1.33D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 50.97 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 -- -88.84955 -19.13455 -10.23008 -10.20718 -7.93585 Alpha occ. eigenvalues -- -5.89975 -5.89627 -5.88962 -1.03667 -0.80564 Alpha occ. eigenvalues -- -0.70419 -0.61404 -0.53064 -0.49395 -0.43587 Alpha occ. eigenvalues -- -0.42163 -0.38496 -0.35780 -0.33854 -0.29229 Alpha occ. eigenvalues -- -0.24825 Alpha virt. eigenvalues -- -0.01193 0.00066 0.01445 0.03106 0.03903 Alpha virt. eigenvalues -- 0.05361 0.06732 0.06914 0.07590 0.08308 Alpha virt. eigenvalues -- 0.09706 0.10740 0.12938 0.13663 0.16221 Alpha virt. eigenvalues -- 0.16872 0.17603 0.18645 0.20521 0.21891 Alpha virt. eigenvalues -- 0.23738 0.24616 0.26586 0.29201 0.31329 Alpha virt. eigenvalues -- 0.32690 0.34093 0.34251 0.35382 0.38369 Alpha virt. eigenvalues -- 0.39478 0.40081 0.43759 0.45989 0.48230 Alpha virt. eigenvalues -- 0.49833 0.55970 0.56921 0.58145 0.59555 Alpha virt. eigenvalues -- 0.62301 0.64066 0.67320 0.69913 0.72181 Alpha virt. eigenvalues -- 0.77289 0.80463 0.83923 0.85493 0.90758 Alpha virt. eigenvalues -- 0.93644 0.98149 0.98671 1.03572 1.05196 Alpha virt. eigenvalues -- 1.10948 1.19859 1.21780 1.26423 1.27654 Alpha virt. eigenvalues -- 1.33470 1.39456 1.47117 1.48712 1.51359 Alpha virt. eigenvalues -- 1.53310 1.56598 1.60202 1.69069 1.71028 Alpha virt. eigenvalues -- 1.71881 1.74752 1.77721 1.89425 1.96729 Alpha virt. eigenvalues -- 2.03400 2.04616 2.06146 2.07941 2.15798 Alpha virt. eigenvalues -- 2.19902 2.21562 2.22520 2.24402 2.27649 Alpha virt. eigenvalues -- 2.28386 2.31524 2.34545 2.38141 2.39612 Alpha virt. eigenvalues -- 2.48387 2.49222 2.60534 2.67647 2.70907 Alpha virt. eigenvalues -- 2.75627 2.76697 2.80992 2.97018 3.12661 Alpha virt. eigenvalues -- 3.22519 3.24826 3.25357 3.34473 3.42276 Alpha virt. eigenvalues -- 3.43719 3.46989 3.49571 3.54560 3.57084 Alpha virt. eigenvalues -- 3.73328 3.89578 4.18084 4.21090 4.43628 Alpha virt. eigenvalues -- 4.99930 5.36676 5.79992 6.86550 6.97373 Alpha virt. eigenvalues -- 7.00561 7.13459 7.30739 7.91141 17.32873 Alpha virt. eigenvalues -- 17.37617 17.56682 23.86873 23.92364 49.93741 Alpha virt. eigenvalues -- 189.06750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017351 0.031809 0.095229 -0.006353 -0.006292 -0.026064 2 C 0.031809 5.428480 0.031693 -0.010004 0.371108 0.402336 3 S 0.095229 0.031693 15.849493 0.277950 -0.045841 -0.038621 4 H -0.006353 -0.010004 0.277950 0.656529 -0.007217 0.005287 5 H -0.006292 0.371108 -0.045841 -0.007217 0.575708 -0.030252 6 H -0.026064 0.402336 -0.038621 0.005287 -0.030252 0.546875 7 O 0.231243 -0.126597 0.017930 0.000034 0.004050 0.005099 8 H -0.006448 0.013137 -0.002686 -0.000026 -0.000352 -0.000528 9 H 0.411664 -0.026682 -0.002070 -0.001073 0.007113 -0.009506 10 H 0.462544 -0.070401 -0.013517 0.003685 -0.009337 0.007775 7 8 9 10 1 C 0.231243 -0.006448 0.411664 0.462544 2 C -0.126597 0.013137 -0.026682 -0.070401 3 S 0.017930 -0.002686 -0.002070 -0.013517 4 H 0.000034 -0.000026 -0.001073 0.003685 5 H 0.004050 -0.000352 0.007113 -0.009337 6 H 0.005099 -0.000528 -0.009506 0.007775 7 O 8.142679 0.244055 -0.042827 -0.045505 8 H 0.244055 0.501801 -0.007831 -0.005274 9 H -0.042827 -0.007831 0.608495 -0.058320 10 H -0.045505 -0.005274 -0.058320 0.624352 Mulliken charges: 1 1 C -0.204683 2 C -0.044880 3 S -0.169561 4 H 0.081188 5 H 0.141312 6 H 0.137598 7 O -0.430160 8 H 0.264152 9 H 0.121038 10 H 0.103997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020351 2 C 0.234030 3 S -0.088373 7 O -0.166009 APT charges: 1 1 C 0.501652 2 C 0.136751 3 S -0.102986 4 H 0.015571 5 H -0.025636 6 H 0.000887 7 O -0.659676 8 H 0.247479 9 H -0.050030 10 H -0.064012 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.387610 2 C 0.112002 3 S -0.087415 7 O -0.412197 Electronic spatial extent (au): = 521.6868 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1406 Y= -1.4587 Z= 0.4910 Tot= 1.9157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2829 YY= -32.9274 ZZ= -32.2281 XY= -3.4630 XZ= -2.1008 YZ= -1.5207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1368 YY= 0.2188 ZZ= 0.9180 XY= -3.4630 XZ= -2.1008 YZ= -1.5207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4026 YYY= 0.8572 ZZZ= 1.2028 XYY= 4.9174 XXY= -16.9311 XXZ= 0.2609 XZZ= 1.2317 YZZ= 0.0100 YYZ= 0.7878 XYZ= 3.1633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.0041 YYYY= -89.7148 ZZZZ= -56.5068 XXXY= -23.8047 XXXZ= -10.0119 YYYX= -1.6395 YYYZ= -2.8072 ZZZX= -2.9849 ZZZY= -2.2300 XXYY= -105.4109 XXZZ= -102.4262 YYZZ= -22.2383 XXYZ= -4.6775 YYXZ= -1.5576 ZZXY= -0.5510 N-N= 1.625498605293D+02 E-N=-1.635087472585D+03 KE= 5.521241477435D+02 Exact polarizability: 62.517 1.667 47.007 -0.597 0.285 43.378 Approx polarizability: 79.587 4.855 68.515 -0.697 -1.730 65.723 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 0.000049280 0.000229449 0.000040720 2 6 -0.000002820 -0.000035298 -0.000003877 3 16 0.000005193 0.000002190 -0.000001310 4 1 -0.000000532 -0.000000456 0.000001708 5 1 0.000006737 -0.000004737 -0.000005492 6 1 0.000005016 -0.000004300 0.000004687 7 8 -0.007920217 0.006943390 0.001111033 8 1 0.007796374 -0.007138928 -0.001138652 9 1 0.000030837 0.000001008 -0.000012285 10 1 0.000030131 0.000007682 0.000003468 ------------------------------------------------------------------- Cartesian Forces: Max 0.007920217 RMS 0.002740313 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 24 Difference= 5.4257726982D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 23 Difference= 3.1530773940D-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 -- 120.9207 204.4404 211.9533 Red. masses -- 3.3826 1.0601 1.1210 Frc consts -- 0.0291 0.0261 0.0297 IR Inten -- 12.3267 41.7305 87.4383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.23 -0.02 0.01 -0.01 0.03 -0.02 -0.05 2 6 0.00 0.04 -0.24 -0.00 0.03 -0.03 0.01 -0.04 0.03 3 16 -0.00 -0.02 0.09 0.00 0.01 0.02 -0.01 -0.00 -0.00 4 1 0.18 0.17 0.21 0.31 -0.56 -0.32 -0.28 0.49 0.29 5 1 0.12 0.12 -0.30 0.03 0.05 -0.04 0.01 -0.11 0.07 6 1 -0.12 -0.04 -0.32 -0.03 -0.00 -0.06 0.01 0.03 0.10 7 8 -0.00 -0.03 0.24 -0.01 -0.01 -0.03 0.00 0.03 -0.04 8 1 0.00 0.00 0.02 -0.01 -0.13 0.68 0.04 -0.05 0.72 9 1 0.21 0.24 -0.37 -0.02 -0.02 0.01 0.03 0.04 -0.09 10 1 -0.22 -0.14 -0.42 -0.03 0.05 0.02 0.05 -0.07 -0.10 4 5 6 A A A Frequencies -- 245.8205 382.8545 718.2633 Red. masses -- 3.5890 8.3005 1.8546 Frc consts -- 0.1278 0.7168 0.5637 IR Inten -- 11.1788 7.5147 15.0885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.18 0.00 0.23 0.19 0.03 0.01 -0.05 -0.01 2 6 -0.05 0.26 0.07 -0.06 0.06 -0.00 0.18 0.12 -0.05 3 16 0.10 -0.11 -0.03 -0.29 -0.04 -0.00 -0.08 -0.04 -0.01 4 1 0.03 0.33 0.24 -0.24 -0.13 -0.06 0.47 0.14 0.10 5 1 -0.15 0.20 0.11 -0.25 0.08 0.01 0.09 -0.33 0.22 6 1 -0.10 0.31 0.10 -0.24 0.10 0.01 0.40 0.43 0.26 7 8 0.02 -0.17 -0.04 0.47 -0.12 -0.01 -0.05 0.01 0.01 8 1 -0.18 -0.39 0.07 0.19 -0.42 -0.02 0.05 0.12 0.00 9 1 -0.32 0.24 -0.01 0.21 0.17 0.04 0.05 -0.22 0.08 10 1 -0.29 0.16 -0.03 0.20 0.20 0.03 -0.09 0.12 0.13 7 8 9 A A A Frequencies -- 764.7542 879.2055 1007.5834 Red. masses -- 1.6477 1.1314 2.6726 Frc consts -- 0.5678 0.5153 1.5986 IR Inten -- 8.3024 3.4945 6.1451 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.00 -0.02 0.06 -0.04 0.25 0.06 2 6 0.16 0.10 0.09 -0.06 -0.02 0.02 0.17 -0.21 -0.05 3 16 -0.05 -0.03 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 4 1 -0.27 -0.10 -0.05 0.69 0.22 0.12 -0.01 -0.00 0.00 5 1 0.27 0.53 -0.17 -0.31 0.10 -0.03 0.07 -0.25 -0.02 6 1 0.13 -0.34 -0.30 0.27 -0.14 -0.04 0.33 -0.19 -0.01 7 8 -0.04 0.00 -0.01 0.02 0.01 -0.02 -0.05 -0.00 -0.01 8 1 0.04 0.08 0.03 0.01 -0.01 0.01 -0.51 -0.48 -0.06 9 1 -0.15 0.29 -0.14 -0.07 0.29 -0.11 -0.05 0.34 0.00 10 1 0.09 -0.29 -0.20 0.14 -0.31 -0.19 -0.03 0.14 -0.04 10 11 12 A A A Frequencies -- 1034.9019 1096.4837 1210.3084 Red. masses -- 5.7811 1.3867 1.1839 Frc consts -- 3.6480 0.9823 1.0218 IR Inten -- 124.2568 10.8646 14.4072 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.14 0.04 0.02 0.04 -0.10 0.01 -0.03 0.09 2 6 -0.05 0.05 -0.02 -0.02 -0.04 0.13 -0.05 0.03 -0.01 3 16 -0.00 0.01 0.01 -0.02 0.00 -0.03 -0.00 -0.00 -0.01 4 1 -0.01 -0.01 -0.01 0.51 0.20 0.09 0.06 0.03 0.01 5 1 -0.46 0.12 -0.00 0.48 0.20 -0.06 0.52 -0.08 0.01 6 1 -0.26 0.17 0.05 -0.28 -0.24 -0.08 -0.18 0.12 0.05 7 8 -0.31 -0.20 -0.03 -0.02 -0.01 0.03 -0.00 0.02 -0.04 8 1 0.04 0.19 0.03 -0.08 -0.07 -0.02 -0.24 -0.24 -0.04 9 1 0.35 0.15 0.02 -0.00 -0.30 0.09 0.62 0.15 -0.07 10 1 0.32 0.00 -0.06 0.13 0.30 0.16 -0.22 -0.25 -0.12 13 14 15 A A A Frequencies -- 1231.0206 1288.9906 1309.6419 Red. masses -- 1.1825 1.2561 1.1065 Frc consts -- 1.0558 1.2296 1.1181 IR Inten -- 23.6809 3.3933 0.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.06 0.01 0.07 0.01 -0.00 0.00 -0.05 2 6 -0.06 0.07 0.00 -0.12 -0.01 -0.01 0.01 -0.01 0.07 3 16 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.17 -0.06 -0.03 -0.10 -0.03 -0.01 -0.02 -0.02 -0.00 5 1 -0.03 0.07 -0.00 0.53 -0.07 -0.04 -0.39 0.21 -0.01 6 1 0.48 0.00 -0.00 0.66 -0.05 0.04 0.33 -0.22 -0.07 7 8 -0.01 0.03 0.03 -0.00 -0.05 -0.01 0.00 0.00 -0.02 8 1 -0.42 -0.41 -0.05 0.34 0.32 0.05 0.00 0.00 -0.01 9 1 0.11 -0.21 0.02 -0.05 0.08 0.01 0.54 -0.17 -0.01 10 1 0.56 -0.00 0.05 -0.07 0.08 0.01 -0.53 0.16 0.03 16 17 18 A A A Frequencies -- 1438.5976 1480.1910 1519.0977 Red. masses -- 1.3668 1.1021 1.0889 Frc consts -- 1.6666 1.4227 1.4805 IR Inten -- 2.7685 3.5550 2.0691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.01 -0.03 0.02 0.00 -0.01 -0.08 -0.01 2 6 0.04 0.01 0.00 0.02 -0.08 -0.01 -0.00 -0.01 -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 -0.00 0.00 0.00 0.00 5 1 -0.10 -0.12 0.08 0.01 0.58 -0.37 -0.01 0.09 -0.06 6 1 -0.12 -0.10 -0.11 0.04 0.49 0.47 -0.00 0.08 0.07 7 8 -0.01 -0.06 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 8 1 0.29 0.27 0.04 0.04 0.04 0.01 -0.01 -0.01 -0.00 9 1 0.59 -0.03 -0.01 0.08 -0.11 0.05 0.10 0.59 -0.36 10 1 0.62 -0.04 -0.00 0.08 -0.09 -0.07 0.10 0.49 0.48 19 20 21 A A A Frequencies -- 2662.2278 2991.3075 3031.6438 Red. masses -- 1.0386 1.0589 1.1043 Frc consts -- 4.3368 5.5823 5.9801 IR Inten -- 3.2845 40.6690 28.4505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.06 -0.02 -0.00 -0.01 -0.09 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 3 16 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 -0.51 0.86 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.06 -0.10 6 1 0.00 0.01 -0.01 0.01 0.04 -0.05 0.01 0.06 -0.07 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 0.01 0.01 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.04 -0.21 -0.43 0.07 0.42 0.76 10 1 0.00 -0.00 -0.00 -0.08 -0.57 0.66 -0.04 -0.31 0.33 22 23 24 A A A Frequencies -- 3067.2711 3117.1895 3837.4620 Red. masses -- 1.0577 1.1078 1.0666 Frc consts -- 5.8631 6.3423 9.2546 IR Inten -- 12.4088 8.7301 37.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.07 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 5 1 0.05 0.32 0.58 0.06 0.37 0.63 0.00 -0.00 -0.00 6 1 0.06 0.47 -0.57 -0.06 -0.43 0.49 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.04 0.01 8 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.73 -0.67 -0.11 9 1 0.00 0.01 0.03 0.01 0.06 0.10 0.00 0.00 -0.00 10 1 0.00 0.03 -0.03 -0.01 -0.06 0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 66.284786 758.454053 791.989636 X 0.999883 -0.011036 -0.010555 Y 0.010455 0.998511 -0.053539 Z 0.011130 0.053422 0.998510 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.30669 0.11420 0.10936 Rotational constants (GHZ): 27.22708 2.37950 2.27874 Zero-point vibrational energy 208462.0 (Joules/Mol) 49.82362 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.98 294.14 304.95 353.68 550.84 (Kelvin) 1033.42 1100.31 1264.98 1449.69 1488.99 1577.60 1741.36 1771.16 1854.57 1884.28 2069.82 2129.66 2185.64 3830.35 4303.82 4361.86 4413.12 4484.94 5521.25 Zero-point correction= 0.079399 (Hartree/Particle) Thermal correction to Energy= 0.085258 Thermal correction to Enthalpy= 0.086202 Thermal correction to Gibbs Free Energy= 0.050452 Sum of electronic and zero-point Energies= -553.233784 Sum of electronic and thermal Energies= -553.227925 Sum of electronic and thermal Enthalpies= -553.226981 Sum of electronic and thermal Free Energies= -553.262731 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.500 18.778 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.191 Vibrational 51.723 12.816 11.073 Vibration 1 0.609 1.932 3.086 Vibration 2 0.640 1.834 2.093 Vibration 3 0.643 1.823 2.027 Vibration 4 0.660 1.770 1.760 Vibration 5 0.752 1.507 1.028 Q Log10(Q) Ln(Q) Total Bot 0.621869D-23 -23.206301 -53.434483 Total V=0 0.206381D+14 13.314669 30.658159 Vib (Bot) 0.321447D-35 -35.492890 -81.725400 Vib (Bot) 1 0.168965D+01 0.227796 0.524521 Vib (Bot) 2 0.973650D+00 -0.011597 -0.026704 Vib (Bot) 3 0.936338D+00 -0.028567 -0.065779 Vib (Bot) 4 0.795520D+00 -0.099349 -0.228759 Vib (Bot) 5 0.471311D+00 -0.326692 -0.752236 Vib (V=0) 0.106679D+02 1.028080 2.367242 Vib (V=0) 1 0.226208D+01 0.354507 0.816283 Vib (V=0) 2 0.159453D+01 0.202632 0.466578 Vib (V=0) 3 0.156147D+01 0.193535 0.445631 Vib (V=0) 4 0.143960D+01 0.158243 0.364367 Vib (V=0) 5 0.118712D+01 0.074495 0.171531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.714294D+05 4.853877 11.176465 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000023 0.000000076 -0.000000182 2 6 -0.000000151 -0.000000150 0.000000182 3 16 0.000000101 -0.000000289 0.000000478 4 1 0.000000365 -0.000000330 0.000000515 5 1 -0.000000197 -0.000000124 0.000000217 6 1 -0.000000428 -0.000000080 0.000000119 7 8 -0.000000136 0.000000270 -0.000000397 8 1 -0.000000025 0.000000387 -0.000000587 9 1 0.000000101 0.000000151 -0.000000215 10 1 0.000000348 0.000000090 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000587 RMS 0.000000272 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.0721858010412 -0.5060153461755 -0.0300055233407 C 0.0193146807603 0.5846812282755 0.0447050739748 S -1.6945336553103 -0.0650260137108 -0.0432026969997 H -1.6955550157657 -0.6889539111957 1.1475004554296 H 0.1436410589265 1.1820497164808 0.9470324693163 H 0.1139650617620 1.2530320570188 -0.8119835950984 O 2.3473707278149 0.1375655647796 0.0074514654915 H 3.0378441853585 -0.5290644316878 -0.0686337384658 H 0.9455115250567 -1.0803051727166 -0.9538036195973 H 0.9609076379774 -1.1938104573526 0.8171579199963 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.991923 Inertia moments : X= 66.28479 , Y= 758.45405 , Z= 791.98964 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 QUARTIC force constant i= 7,j= 7,k= 22,l= 22 - Fjjii = -1.24059477 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 5,j= 5,k= 20,l= 20 - Fjjii = 0.12783807 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 4,j= 4,k= 20,l= 20 - Fjjii = 0.16418263 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 6,l= 6 - Fjjii = 0.05768742 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 2,l= 2 - Fjjii is NULL while Fiijj = -0.04888229 cm^-1 WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 24 - Fjik and Fijk differ by 10.9% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 23 - Fjik and Fijk differ by 10.2% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 18 - Fjik and Fijk differ by 12.8% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 16 - Fjik and Fijk differ by 33.8% Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.415238D-01 0.000000D+00 4 -0.249085D-02 -0.157700D-02 0.348286D-02 0.000000D+00 5 0.000000D+00 0.496977D-02 0.136337D-02 0.318991D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.381271D-02 0.000000D+00 0.173421D-02 7 0.128765D-02 -0.297444D+00 -0.190711D-01 -0.897460D+00 -0.269628D+00 8 0.000000D+00 0.924553D+00 0.448671D-01 -0.304581D+00 -0.773627D-01 9 0.683779D-02 0.189503D+00 0.799665D-02 0.680327D-01 0.308168D-01 10 0.715078D-02 -0.560634D-02 -0.309112D+00 -0.662528D-01 0.245460D+00 11 0.769408D-02 0.250608D-01 -0.137747D-01 -0.190199D-01 -0.472549D-02 12 -0.222806D-02 0.451764D-01 0.317970D-01 0.103546D+00 -0.150251D+00 13 -0.225939D-01 0.121688D-01 -0.118815D+00 -0.593918D-01 0.338527D+00 14 0.156774D-01 -0.234739D-01 0.309378D+00 0.148066D+00 -0.436657D+00 15 -0.257374D-02 0.432591D-01 0.245738D-01 -0.307477D-01 -0.648690D-01 16 0.113686D-01 -0.454839D-02 0.307066D-01 0.154386D-01 -0.108099D+00 17 -0.158075D-01 -0.200248D-01 0.197551D+00 -0.125443D+00 0.453263D+00 18 0.116598D-01 -0.154226D-02 -0.607150D+00 0.118905D+00 -0.319373D+00 19 0.110525D-01 0.699833D-01 -0.491675D+00 0.346804D-01 -0.180735D+00 20 -0.967255D-02 -0.764627D-02 -0.802909D-02 0.890681D-02 -0.554180D-02 21 -0.521059D-01 0.497240D-02 -0.493271D-01 -0.134305D-01 0.330875D-01 22 -0.484256D+00 -0.106987D-01 -0.117112D+00 -0.248049D-01 0.955779D-01 23 -0.465746D+00 0.148922D-01 0.478574D-01 0.938960D-02 -0.517430D-01 24 -0.758429D-01 0.895429D-02 -0.856536D-01 0.508428D-01 -0.175085D+00 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 -0.229680D-01 0.175584D-02 0.000000D+00 9 -0.766252D-02 -0.440297D-02 -0.175905D-02 0.000000D+00 10 -0.137387D-01 0.657661D-01 0.723903D-01 0.454804D-01 0.000000D+00 11 0.278987D-01 0.000000D+00 0.201473D-02 0.000000D+00 -0.180218D-01 12 0.596377D-01 0.104418D-01 -0.165687D-01 -0.542522D-01 0.677801D-01 13 -0.287441D-01 -0.283222D-01 0.295664D-01 0.106280D+00 0.365887D-01 14 -0.193998D+00 -0.204230D-01 0.231248D-01 -0.999836D-01 -0.192318D-01 15 -0.889137D-02 -0.410565D-02 0.612028D-02 -0.789514D-02 -0.979656D-02 16 -0.123789D-02 -0.648093D-02 0.954869D-02 -0.142316D-01 0.192269D+00 17 -0.224816D+00 0.440400D-01 -0.480519D-01 0.572239D-01 -0.180382D-02 18 -0.552596D-01 -0.326373D-01 0.221383D-01 -0.229919D-01 -0.714468D-01 19 -0.137721D+00 -0.159190D-01 0.759745D-02 -0.461778D-02 0.718689D-01 20 0.393649D-01 -0.115902D-02 -0.158950D-02 0.118087D-02 -0.118508D-01 21 -0.269056D+00 0.239620D-02 -0.620824D-02 0.137863D-01 0.710207D-01 22 -0.540675D+00 -0.577011D-02 -0.277764D-01 0.160759D+00 -0.214506D-01 23 0.636776D+00 -0.908027D-02 -0.224930D-01 0.170811D+00 0.105016D-01 24 0.120613D+00 0.312702D-01 -0.290790D-01 0.155766D+00 0.123594D-02 11 12 13 14 15 11 0.000000D+00 12 -0.331608D-01 0.000000D+00 13 0.727634D-01 -0.561409D-01 0.000000D+00 14 -0.583717D-01 0.129680D+00 0.331217D-01 0.000000D+00 15 -0.662663D-02 -0.453733D-01 0.100846D+00 -0.620483D-01 0.000000D+00 16 0.000000D+00 -0.504143D-01 0.166257D+00 -0.298294D+00 -0.155864D-01 17 0.453066D-01 -0.142005D-01 0.238932D-01 0.308647D-01 -0.485414D-01 18 -0.546788D-01 -0.428412D-01 -0.600412D-01 0.135377D+00 0.243846D-01 19 -0.189253D-01 -0.419153D-01 0.171560D-01 -0.147171D+00 -0.160526D-01 20 0.713975D-02 0.451940D-01 -0.906200D-01 0.370798D-01 0.387455D-02 21 0.247483D-01 0.101125D+00 -0.137390D+00 -0.115375D+00 -0.232695D-01 22 0.148860D+00 -0.230463D+00 -0.896769D-01 -0.456532D-01 -0.827678D-01 23 0.215660D+00 -0.274902D+00 -0.184334D+00 -0.465170D-01 -0.719902D-01 24 0.181817D+00 -0.441298D-01 -0.240767D-01 0.146116D-01 -0.321128D+00 16 17 18 19 20 16 0.000000D+00 17 -0.439768D-01 0.000000D+00 18 -0.315857D-01 0.139323D-01 0.000000D+00 19 -0.724574D-01 0.000000D+00 0.589017D-01 0.000000D+00 20 0.262332D-02 -0.434383D-01 0.125931D-01 -0.989731D-02 0.000000D+00 21 0.737518D-01 -0.102854D+00 0.323696D-01 0.562907D-01 0.262859D-02 22 0.404913D+00 0.190948D-01 -0.123554D+00 0.120340D+00 -0.115480D+00 23 0.148585D+00 -0.812352D-02 0.651768D-02 0.177750D-01 -0.100413D+00 24 -0.457834D-01 -0.102116D+00 -0.142583D+00 0.930824D-01 0.286735D+00 21 22 23 24 21 0.000000D+00 22 -0.692753D-01 0.000000D+00 23 -0.194029D+00 0.559834D-01 0.000000D+00 24 0.746091D+00 -0.182550D+00 0.110280D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.188981D-02 0.000000D+00 3 0.000000D+00 -0.558287D-02 0.000000D+00 4 -0.369100D-02 0.000000D+00 0.525789D-02 0.000000D+00 5 -0.137852D-02 -0.457511D-02 0.138267D-02 -0.784054D-02 0.000000D+00 6 0.000000D+00 0.522336D-02 0.333823D-02 0.129105D-02 0.268894D-02 7 0.000000D+00 0.284159D-01 0.349527D-02 0.161121D+00 0.444425D-01 8 0.581660D-02 -0.747248D-01 -0.229855D-01 -0.962102D-01 -0.204601D-01 9 -0.361610D-01 -0.472255D-01 -0.770608D-02 0.691680D+00 0.187651D+00 10 0.703593D-02 0.593325D-01 -0.344626D+00 -0.209580D+00 0.561594D+00 11 -0.419505D-01 0.672029D+00 0.800320D-01 -0.160477D+00 -0.511531D-01 12 0.619816D-01 0.302388D+00 0.285224D+00 0.188269D+00 0.287682D+00 13 0.773094D-02 0.284134D+00 -0.379468D+00 0.295555D+00 -0.377056D+00 14 0.282276D-01 0.149728D+00 -0.375176D+00 -0.145315D-01 0.107568D+00 15 0.214828D-01 0.153420D+00 -0.455587D-01 0.343971D-01 0.224900D-01 16 -0.327564D-01 -0.100043D-01 -0.945007D-01 0.397033D-02 0.695720D-02 17 -0.159016D-01 0.341095D-01 0.311081D+00 0.000000D+00 0.759277D-01 18 0.227929D-01 -0.269932D-01 0.924573D-01 0.669280D-01 -0.737304D-01 19 0.000000D+00 0.393791D-01 0.159760D+00 -0.112380D-01 -0.584947D-01 20 0.555873D-02 -0.696345D-01 0.000000D+00 0.330021D-02 -0.150213D-02 21 -0.379221D-01 -0.572105D-01 0.156260D-01 -0.778088D-01 -0.141819D-01 22 -0.512274D+00 0.412419D-02 0.987802D-02 0.180069D-01 0.369683D-02 23 -0.488073D+00 0.356300D-02 -0.308149D-01 -0.110242D-01 -0.549634D-02 24 -0.874391D-01 -0.906888D-02 0.881331D-01 -0.478612D-01 0.145603D+00 6 7 8 9 10 6 0.000000D+00 7 0.205424D-02 0.000000D+00 8 0.136768D-02 -0.688751D-02 0.000000D+00 9 0.345656D-02 0.448511D-01 0.127487D-01 0.000000D+00 10 0.211790D-01 0.379079D+00 0.309565D+00 0.184637D+00 0.000000D+00 11 -0.862008D-01 0.000000D+00 -0.718132D-01 -0.664615D-02 0.164589D+00 12 -0.148097D+00 0.210041D+00 -0.145190D+00 -0.148606D+00 0.629539D-01 13 0.519944D-01 -0.323540D+00 0.160709D+00 0.278000D+00 0.600519D-01 14 0.393564D+00 -0.197715D-01 0.341287D+00 -0.242019D+00 0.152242D-01 15 0.368849D-02 -0.106467D-02 0.383052D-01 -0.475564D-01 -0.105965D+00 16 -0.258738D-02 -0.197071D-01 0.855589D-01 -0.551149D-01 0.913656D-01 17 0.571414D+00 0.151121D+00 -0.248480D+00 0.170286D+00 0.838478D-01 18 0.150521D+00 -0.914811D-01 -0.310562D-01 -0.103755D+00 0.921521D-01 19 0.351404D+00 -0.417553D-01 -0.878363D-01 -0.547039D-01 -0.118103D+00 20 0.169690D-01 -0.399792D-02 0.154489D-02 -0.212654D-02 0.120126D+00 21 -0.279587D-01 0.445853D-02 0.000000D+00 -0.132394D-01 -0.352645D-01 22 -0.217541D+00 0.248363D-01 0.432169D-01 -0.159900D+00 0.149222D-01 23 0.252259D+00 -0.635098D-02 0.463399D-01 -0.193386D+00 -0.790969D-02 24 -0.903653D-01 0.679665D-01 -0.243795D-01 -0.782977D-01 -0.100750D-01 11 12 13 14 15 11 0.000000D+00 12 0.330811D-01 0.000000D+00 13 -0.743026D-01 0.106991D-01 0.000000D+00 14 0.204904D+00 0.281469D-01 0.716856D-01 0.000000D+00 15 0.267000D-02 0.154596D+00 -0.243371D+00 0.220354D+00 0.000000D+00 16 0.394409D-01 0.119749D-01 0.148341D-01 -0.133344D+00 -0.769759D-01 17 0.597407D-01 0.127349D+00 0.463176D-01 -0.443680D-01 0.134036D+00 18 -0.250167D+00 -0.196188D+00 -0.137402D+00 -0.189442D+00 -0.765120D-01 19 -0.235585D+00 -0.192939D+00 -0.625813D-01 0.127133D+00 -0.385675D-01 20 -0.198063D-01 -0.214341D-01 -0.791290D-02 0.577285D-01 0.341461D-01 21 -0.217282D-01 0.108164D+00 -0.670026D-01 -0.727667D-01 0.430878D-02 22 -0.238126D+00 0.348254D+00 0.185065D+00 -0.722703D-01 -0.931832D-01 23 -0.214554D+00 0.208247D+00 0.153796D+00 0.194181D+00 0.722586D-01 24 -0.476639D-02 -0.156718D+00 -0.802626D-01 -0.768345D-01 0.549770D+00 16 17 18 19 20 16 0.000000D+00 17 -0.367651D-02 0.000000D+00 18 -0.747991D-01 -0.119637D+00 0.000000D+00 19 0.247485D-01 0.154407D-01 -0.711274D-01 0.000000D+00 20 -0.123576D-01 0.405870D-01 -0.183958D-01 0.711580D-02 0.000000D+00 21 0.489221D-01 -0.794384D-01 0.467931D-01 -0.166775D+00 0.205808D-01 22 -0.119870D+00 -0.144694D+00 0.605081D-01 -0.234392D+00 0.148754D+00 23 -0.244545D+00 0.190707D+00 0.208513D-01 0.171801D+00 0.499970D-01 24 0.249040D+00 0.170956D+00 0.403657D+00 -0.406791D+00 0.833000D-01 21 22 23 24 21 0.000000D+00 22 -0.827734D-02 0.000000D+00 23 0.567203D-01 -0.541653D-02 0.000000D+00 24 0.328107D+00 -0.128663D+00 0.955459D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.197966D-02 0.000000D+00 0.000000D+00 4 -0.201813D-02 0.000000D+00 0.000000D+00 0.000000D+00 5 0.400804D-02 0.000000D+00 0.127838D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 0.260487D-02 0.221986D-02 0.104199D-02 0.179686D-02 7 -0.302899D-02 0.545077D-02 -0.134106D-01 0.125171D-01 0.149109D-01 8 -0.585062D-01 -0.263958D-01 0.549865D-01 0.288587D-01 -0.952267D-01 9 0.373658D+00 -0.801594D-02 -0.647536D-01 -0.943128D-01 0.492694D+00 10 -0.189954D-02 -0.229316D+00 0.179321D-02 0.428823D+00 0.159949D+00 11 0.436556D+00 0.388208D-01 0.501807D+00 0.214286D-02 -0.815372D-01 12 -0.542285D+00 0.204373D+00 0.243510D+00 0.620083D-01 0.271204D+00 13 -0.313447D+00 -0.304545D+00 0.128654D+00 -0.246129D+00 0.276380D-01 14 -0.744300D-01 -0.224805D+00 0.500588D-01 0.376622D-01 0.417976D-01 15 -0.207371D+00 -0.318376D-01 0.103086D+00 -0.244455D-02 0.380190D-01 16 0.392060D+00 -0.617593D-01 -0.246812D-01 -0.229849D-02 0.759520D-02 17 -0.187792D-01 0.242913D+00 0.650591D-01 0.641395D-01 0.486575D-01 18 -0.870041D-01 -0.802358D-02 -0.136297D-01 -0.936663D-01 -0.876060D-02 19 0.103150D+00 0.518497D-01 0.521860D-01 -0.547389D-01 -0.335585D-01 20 -0.136545D+00 0.000000D+00 -0.486807D-01 0.000000D+00 -0.996082D-02 21 -0.145932D+00 0.548630D-02 -0.338420D-01 0.207872D-01 -0.629768D-01 22 -0.269208D-02 -0.877341D-02 0.140893D-02 0.106830D-01 0.178878D-01 23 -0.563743D-01 -0.139744D-01 0.120796D-02 -0.205725D-02 -0.988419D-02 24 -0.978211D-02 0.594058D-01 0.883758D-02 0.666046D-01 0.336482D-01 6 7 8 9 10 6 0.000000D+00 7 0.301532D-02 0.000000D+00 8 -0.100321D-02 0.136051D+00 0.000000D+00 9 0.106996D-02 -0.647599D+00 -0.226964D+00 0.000000D+00 10 0.158376D-01 0.275416D-01 0.490953D-01 0.608235D-02 0.000000D+00 11 -0.450247D-01 -0.276055D-01 0.678081D+00 0.997239D-01 -0.334737D-01 12 -0.788337D-01 -0.358243D+00 0.194502D+00 0.231043D-01 0.825889D-01 13 0.297916D-01 -0.250383D+00 0.163680D+00 0.227597D-01 -0.248651D+00 14 0.208609D+00 -0.554754D-01 0.133149D+00 -0.383124D-01 0.541048D+00 15 0.176533D-02 -0.579030D-01 0.105183D+00 0.288480D+00 0.513239D-01 16 0.000000D+00 -0.137181D-01 -0.979150D-01 0.114479D+00 0.101775D+00 17 0.294138D+00 -0.329350D-01 0.197077D-01 0.143478D-01 -0.296348D+00 18 0.803406D-01 -0.262165D-01 -0.380469D-01 -0.602789D-01 -0.484880D-01 19 0.182796D+00 0.119168D-02 0.229952D-01 0.500834D-01 -0.145905D+00 20 0.905143D-02 0.344251D-01 -0.518519D-01 -0.108326D-01 0.132862D-01 21 -0.133247D-01 0.115060D+00 -0.429004D-01 0.138182D-01 -0.348837D-01 22 -0.111974D+00 -0.210739D-01 0.790549D-02 -0.268203D-01 -0.838315D-01 23 0.130034D+00 0.116227D-01 0.292078D-02 -0.161581D-01 0.431579D-01 24 -0.469875D-01 0.252012D-02 0.119206D-02 -0.468358D-02 0.860776D-01 11 12 13 14 15 11 0.000000D+00 12 -0.969220D-01 0.000000D+00 13 -0.268841D-01 0.328278D-01 0.000000D+00 14 -0.311380D-01 0.347008D-01 0.286326D-01 0.000000D+00 15 0.210107D+00 -0.213445D+00 -0.143972D+00 0.603071D-01 0.000000D+00 16 -0.508139D-01 -0.498903D-01 -0.719524D-01 -0.102279D+00 0.432723D+00 17 -0.115644D-01 -0.126989D+00 0.300598D+00 0.421101D-01 0.151248D-01 18 0.525634D-01 0.428084D+00 -0.357640D+00 -0.175780D+00 -0.220758D+00 19 -0.157719D-01 0.745615D-02 -0.428637D+00 -0.787910D-01 0.226917D+00 20 -0.435878D-01 0.123183D+00 0.582611D-01 0.304499D-01 -0.430373D+00 21 0.488233D-02 0.177029D-01 0.358177D-01 0.170935D+00 -0.453352D+00 22 -0.691586D-01 -0.558566D-01 0.495127D-01 0.185333D+00 0.107432D+00 23 0.321298D-01 0.137720D+00 -0.292639D-01 -0.269873D+00 -0.543278D-01 24 0.621372D-02 0.505296D-01 -0.843515D-01 -0.906184D-01 0.365617D-01 16 17 18 19 20 16 0.000000D+00 17 0.152020D+00 0.000000D+00 18 0.314020D+00 0.200184D+00 0.000000D+00 19 -0.408903D+00 0.174822D+00 -0.306496D-01 0.000000D+00 20 0.122985D+00 -0.912433D-02 -0.425829D-01 0.416898D-01 0.000000D+00 21 -0.420127D+00 -0.301990D-01 -0.384647D+00 0.528213D+00 0.875715D-01 22 0.816698D-01 0.450685D+00 0.223795D+00 0.122140D+00 0.000000D+00 23 -0.964238D-01 -0.474873D+00 -0.168081D+00 -0.187691D+00 0.118359D-01 24 0.788839D-02 0.950380D-01 -0.912299D-01 -0.135232D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.446475D-01 0.000000D+00 23 -0.384597D-01 0.377029D-02 0.000000D+00 24 0.521444D-01 0.734665D-01 -0.910966D-01 0.000000D+00 264 Coriolis couplings larger than .100D-02 along the X axis 267 Coriolis couplings larger than .100D-02 along the Y axis 264 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553313D+03 : : (cm-1): -0.252108D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 3 2 0.04152 x 4 1 -0.00249 x 4 2 -0.00158 x 4 3 0.00348 x 5 2 0.00497 x 5 3 0.00136 x 5 4 0.03190 x 6 3 -0.00381 x 6 5 0.00173 x 7 1 0.00129 x 7 2 -0.29744 x 7 3 -0.01907 x 7 4 -0.89746 x 7 5 -0.26963 x 8 2 0.92455 x 8 3 0.04487 x 8 4 -0.30458 x 8 5 -0.07736 x 8 6 -0.02297 x 8 7 0.00176 x 9 1 0.00684 x 9 2 0.18950 x 9 3 0.00800 x 9 4 0.06803 x 9 5 0.03082 x 9 6 -0.00766 x 9 7 -0.00440 x 9 8 -0.00176 x 10 1 0.00715 x 10 2 -0.00561 x 10 3 -0.30911 x 10 4 -0.06625 x 10 5 0.24546 x 10 6 -0.01374 x 10 7 0.06577 x 10 8 0.07239 x 10 9 0.04548 x 11 1 0.00769 x 11 2 0.02506 x 11 3 -0.01377 x 11 4 -0.01902 x 11 5 -0.00473 x 11 6 0.02790 x 11 8 0.00201 x 11 10 -0.01802 x 12 1 -0.00223 x 12 2 0.04518 x 12 3 0.03180 x 12 4 0.10355 x 12 5 -0.15025 x 12 6 0.05964 x 12 7 0.01044 x 12 8 -0.01657 x 12 9 -0.05425 x 12 10 0.06778 x 12 11 -0.03316 x 13 1 -0.02259 x 13 2 0.01217 x 13 3 -0.11882 x 13 4 -0.05939 x 13 5 0.33853 x 13 6 -0.02874 x 13 7 -0.02832 x 13 8 0.02957 x 13 9 0.10628 x 13 10 0.03659 x 13 11 0.07276 x 13 12 -0.05614 x 14 1 0.01568 x 14 2 -0.02347 x 14 3 0.30938 x 14 4 0.14807 x 14 5 -0.43666 x 14 6 -0.19400 x 14 7 -0.02042 x 14 8 0.02312 x 14 9 -0.09998 x 14 10 -0.01923 x 14 11 -0.05837 x 14 12 0.12968 x 14 13 0.03312 x 15 1 -0.00257 x 15 2 0.04326 x 15 3 0.02457 x 15 4 -0.03075 x 15 5 -0.06487 x 15 6 -0.00889 x 15 7 -0.00411 x 15 8 0.00612 x 15 9 -0.00790 x 15 10 -0.00980 x 15 11 -0.00663 x 15 12 -0.04537 x 15 13 0.10085 x 15 14 -0.06205 x 16 1 0.01137 x 16 2 -0.00455 x 16 3 0.03071 x 16 4 0.01544 x 16 5 -0.10810 x 16 6 -0.00124 x 16 7 -0.00648 x 16 8 0.00955 x 16 9 -0.01423 x 16 10 0.19227 x 16 12 -0.05041 x 16 13 0.16626 x 16 14 -0.29829 x 16 15 -0.01559 x 17 1 -0.01581 x 17 2 -0.02002 x 17 3 0.19755 x 17 4 -0.12544 x 17 5 0.45326 x 17 6 -0.22482 x 17 7 0.04404 x 17 8 -0.04805 x 17 9 0.05722 x 17 10 -0.00180 x 17 11 0.04531 x 17 12 -0.01420 x 17 13 0.02389 x 17 14 0.03086 x 17 15 -0.04854 x 17 16 -0.04398 x 18 1 0.01166 x 18 2 -0.00154 x 18 3 -0.60715 x 18 4 0.11890 x 18 5 -0.31937 x 18 6 -0.05526 x 18 7 -0.03264 x 18 8 0.02214 x 18 9 -0.02299 x 18 10 -0.07145 x 18 11 -0.05468 x 18 12 -0.04284 x 18 13 -0.06004 x 18 14 0.13538 x 18 15 0.02438 x 18 16 -0.03159 x 18 17 0.01393 x 19 1 0.01105 x 19 2 0.06998 x 19 3 -0.49167 x 19 4 0.03468 x 19 5 -0.18073 x 19 6 -0.13772 x 19 7 -0.01592 x 19 8 0.00760 x 19 9 -0.00462 x 19 10 0.07187 x 19 11 -0.01893 x 19 12 -0.04192 x 19 13 0.01716 x 19 14 -0.14717 x 19 15 -0.01605 x 19 16 -0.07246 x 19 18 0.05890 x 20 1 -0.00967 x 20 2 -0.00765 x 20 3 -0.00803 x 20 4 0.00891 x 20 5 -0.00554 x 20 6 0.03936 x 20 7 -0.00116 x 20 8 -0.00159 x 20 9 0.00118 x 20 10 -0.01185 x 20 11 0.00714 x 20 12 0.04519 x 20 13 -0.09062 x 20 14 0.03708 x 20 15 0.00387 x 20 16 0.00262 x 20 17 -0.04344 x 20 18 0.01259 x 20 19 -0.00990 x 21 1 -0.05211 x 21 2 0.00497 x 21 3 -0.04933 x 21 4 -0.01343 x 21 5 0.03309 x 21 6 -0.26906 x 21 7 0.00240 x 21 8 -0.00621 x 21 9 0.01379 x 21 10 0.07102 x 21 11 0.02475 x 21 12 0.10113 x 21 13 -0.13739 x 21 14 -0.11538 x 21 15 -0.02327 x 21 16 0.07375 x 21 17 -0.10285 x 21 18 0.03237 x 21 19 0.05629 x 21 20 0.00263 x 22 1 -0.48426 x 22 2 -0.01070 x 22 3 -0.11711 x 22 4 -0.02480 x 22 5 0.09558 x 22 6 -0.54067 x 22 7 -0.00577 x 22 8 -0.02778 x 22 9 0.16076 x 22 10 -0.02145 x 22 11 0.14886 x 22 12 -0.23046 x 22 13 -0.08968 x 22 14 -0.04565 x 22 15 -0.08277 x 22 16 0.40491 x 22 17 0.01909 x 22 18 -0.12355 x 22 19 0.12034 x 22 20 -0.11548 x 22 21 -0.06928 x 23 1 -0.46575 x 23 2 0.01489 x 23 3 0.04786 x 23 4 0.00939 x 23 5 -0.05174 x 23 6 0.63678 x 23 7 -0.00908 x 23 8 -0.02249 x 23 9 0.17081 x 23 10 0.01050 x 23 11 0.21566 x 23 12 -0.27490 x 23 13 -0.18433 x 23 14 -0.04652 x 23 15 -0.07199 x 23 16 0.14858 x 23 17 -0.00812 x 23 18 0.00652 x 23 19 0.01777 x 23 20 -0.10041 x 23 21 -0.19403 x 23 22 0.05598 x 24 1 -0.07584 x 24 2 0.00895 x 24 3 -0.08565 x 24 4 0.05084 x 24 5 -0.17508 x 24 6 0.12061 x 24 7 0.03127 x 24 8 -0.02908 x 24 9 0.15577 x 24 10 0.00124 x 24 11 0.18182 x 24 12 -0.04413 x 24 13 -0.02408 x 24 14 0.01461 x 24 15 -0.32113 x 24 16 -0.04578 x 24 17 -0.10212 x 24 18 -0.14258 x 24 19 0.09308 x 24 20 0.28674 x 24 21 0.74609 x 24 22 -0.18255 x 24 23 0.11028 y 2 1 -0.00189 y 3 2 -0.00558 y 4 1 -0.00369 y 4 3 0.00526 y 5 1 -0.00138 y 5 2 -0.00458 y 5 3 0.00138 y 5 4 -0.00784 y 6 2 0.00522 y 6 3 0.00334 y 6 4 0.00129 y 6 5 0.00269 y 7 2 0.02842 y 7 3 0.00350 y 7 4 0.16112 y 7 5 0.04444 y 7 6 0.00205 y 8 1 0.00582 y 8 2 -0.07472 y 8 3 -0.02299 y 8 4 -0.09621 y 8 5 -0.02046 y 8 6 0.00137 y 8 7 -0.00689 y 9 1 -0.03616 y 9 2 -0.04723 y 9 3 -0.00771 y 9 4 0.69168 y 9 5 0.18765 y 9 6 0.00346 y 9 7 0.04485 y 9 8 0.01275 y 10 1 0.00704 y 10 2 0.05933 y 10 3 -0.34463 y 10 4 -0.20958 y 10 5 0.56159 y 10 6 0.02118 y 10 7 0.37908 y 10 8 0.30956 y 10 9 0.18464 y 11 1 -0.04195 y 11 2 0.67203 y 11 3 0.08003 y 11 4 -0.16048 y 11 5 -0.05115 y 11 6 -0.08620 y 11 8 -0.07181 y 11 9 -0.00665 y 11 10 0.16459 y 12 1 0.06198 y 12 2 0.30239 y 12 3 0.28522 y 12 4 0.18827 y 12 5 0.28768 y 12 6 -0.14810 y 12 7 0.21004 y 12 8 -0.14519 y 12 9 -0.14861 y 12 10 0.06295 y 12 11 0.03308 y 13 1 0.00773 y 13 2 0.28413 y 13 3 -0.37947 y 13 4 0.29556 y 13 5 -0.37706 y 13 6 0.05199 y 13 7 -0.32354 y 13 8 0.16071 y 13 9 0.27800 y 13 10 0.06005 y 13 11 -0.07430 y 13 12 0.01070 y 14 1 0.02823 y 14 2 0.14973 y 14 3 -0.37518 y 14 4 -0.01453 y 14 5 0.10757 y 14 6 0.39356 y 14 7 -0.01977 y 14 8 0.34129 y 14 9 -0.24202 y 14 10 0.01522 y 14 11 0.20490 y 14 12 0.02815 y 14 13 0.07169 y 15 1 0.02148 y 15 2 0.15342 y 15 3 -0.04556 y 15 4 0.03440 y 15 5 0.02249 y 15 6 0.00369 y 15 7 -0.00106 y 15 8 0.03831 y 15 9 -0.04756 y 15 10 -0.10596 y 15 11 0.00267 y 15 12 0.15460 y 15 13 -0.24337 y 15 14 0.22035 y 16 1 -0.03276 y 16 2 -0.01000 y 16 3 -0.09450 y 16 4 0.00397 y 16 5 0.00696 y 16 6 -0.00259 y 16 7 -0.01971 y 16 8 0.08556 y 16 9 -0.05511 y 16 10 0.09137 y 16 11 0.03944 y 16 12 0.01197 y 16 13 0.01483 y 16 14 -0.13334 y 16 15 -0.07698 y 17 1 -0.01590 y 17 2 0.03411 y 17 3 0.31108 y 17 5 0.07593 y 17 6 0.57141 y 17 7 0.15112 y 17 8 -0.24848 y 17 9 0.17029 y 17 10 0.08385 y 17 11 0.05974 y 17 12 0.12735 y 17 13 0.04632 y 17 14 -0.04437 y 17 15 0.13404 y 17 16 -0.00368 y 18 1 0.02279 y 18 2 -0.02699 y 18 3 0.09246 y 18 4 0.06693 y 18 5 -0.07373 y 18 6 0.15052 y 18 7 -0.09148 y 18 8 -0.03106 y 18 9 -0.10376 y 18 10 0.09215 y 18 11 -0.25017 y 18 12 -0.19619 y 18 13 -0.13740 y 18 14 -0.18944 y 18 15 -0.07651 y 18 16 -0.07480 y 18 17 -0.11964 y 19 2 0.03938 y 19 3 0.15976 y 19 4 -0.01124 y 19 5 -0.05849 y 19 6 0.35140 y 19 7 -0.04176 y 19 8 -0.08784 y 19 9 -0.05470 y 19 10 -0.11810 y 19 11 -0.23558 y 19 12 -0.19294 y 19 13 -0.06258 y 19 14 0.12713 y 19 15 -0.03857 y 19 16 0.02475 y 19 17 0.01544 y 19 18 -0.07113 y 20 1 0.00556 y 20 2 -0.06963 y 20 4 0.00330 y 20 5 -0.00150 y 20 6 0.01697 y 20 7 -0.00400 y 20 8 0.00154 y 20 9 -0.00213 y 20 10 0.12013 y 20 11 -0.01981 y 20 12 -0.02143 y 20 13 -0.00791 y 20 14 0.05773 y 20 15 0.03415 y 20 16 -0.01236 y 20 17 0.04059 y 20 18 -0.01840 y 20 19 0.00712 y 21 1 -0.03792 y 21 2 -0.05721 y 21 3 0.01563 y 21 4 -0.07781 y 21 5 -0.01418 y 21 6 -0.02796 y 21 7 0.00446 y 21 9 -0.01324 y 21 10 -0.03526 y 21 11 -0.02173 y 21 12 0.10816 y 21 13 -0.06700 y 21 14 -0.07277 y 21 15 0.00431 y 21 16 0.04892 y 21 17 -0.07944 y 21 18 0.04679 y 21 19 -0.16678 y 21 20 0.02058 y 22 1 -0.51227 y 22 2 0.00412 y 22 3 0.00988 y 22 4 0.01801 y 22 5 0.00370 y 22 6 -0.21754 y 22 7 0.02484 y 22 8 0.04322 y 22 9 -0.15990 y 22 10 0.01492 y 22 11 -0.23813 y 22 12 0.34825 y 22 13 0.18507 y 22 14 -0.07227 y 22 15 -0.09318 y 22 16 -0.11987 y 22 17 -0.14469 y 22 18 0.06051 y 22 19 -0.23439 y 22 20 0.14875 y 22 21 -0.00828 y 23 1 -0.48807 y 23 2 0.00356 y 23 3 -0.03081 y 23 4 -0.01102 y 23 5 -0.00550 y 23 6 0.25226 y 23 7 -0.00635 y 23 8 0.04634 y 23 9 -0.19339 y 23 10 -0.00791 y 23 11 -0.21455 y 23 12 0.20825 y 23 13 0.15380 y 23 14 0.19418 y 23 15 0.07226 y 23 16 -0.24454 y 23 17 0.19071 y 23 18 0.02085 y 23 19 0.17180 y 23 20 0.05000 y 23 21 0.05672 y 23 22 -0.00542 y 24 1 -0.08744 y 24 2 -0.00907 y 24 3 0.08813 y 24 4 -0.04786 y 24 5 0.14560 y 24 6 -0.09037 y 24 7 0.06797 y 24 8 -0.02438 y 24 9 -0.07830 y 24 10 -0.01007 y 24 11 -0.00477 y 24 12 -0.15672 y 24 13 -0.08026 y 24 14 -0.07683 y 24 15 0.54977 y 24 16 0.24904 y 24 17 0.17096 y 24 18 0.40366 y 24 19 -0.40679 y 24 20 0.08330 y 24 21 0.32811 y 24 22 -0.12866 y 24 23 0.09555 z 3 1 -0.00198 z 4 1 -0.00202 z 5 1 0.00401 z 5 3 0.00128 z 6 2 0.00260 z 6 3 0.00222 z 6 4 0.00104 z 6 5 0.00180 z 7 1 -0.00303 z 7 2 0.00545 z 7 3 -0.01341 z 7 4 0.01252 z 7 5 0.01491 z 7 6 0.00302 z 8 1 -0.05851 z 8 2 -0.02640 z 8 3 0.05499 z 8 4 0.02886 z 8 5 -0.09523 z 8 6 -0.00100 z 8 7 0.13605 z 9 1 0.37366 z 9 2 -0.00802 z 9 3 -0.06475 z 9 4 -0.09431 z 9 5 0.49269 z 9 6 0.00107 z 9 7 -0.64760 z 9 8 -0.22696 z 10 1 -0.00190 z 10 2 -0.22932 z 10 3 0.00179 z 10 4 0.42882 z 10 5 0.15995 z 10 6 0.01584 z 10 7 0.02754 z 10 8 0.04910 z 10 9 0.00608 z 11 1 0.43656 z 11 2 0.03882 z 11 3 0.50181 z 11 4 0.00214 z 11 5 -0.08154 z 11 6 -0.04502 z 11 7 -0.02761 z 11 8 0.67808 z 11 9 0.09972 z 11 10 -0.03347 z 12 1 -0.54229 z 12 2 0.20437 z 12 3 0.24351 z 12 4 0.06201 z 12 5 0.27120 z 12 6 -0.07883 z 12 7 -0.35824 z 12 8 0.19450 z 12 9 0.02310 z 12 10 0.08259 z 12 11 -0.09692 z 13 1 -0.31345 z 13 2 -0.30454 z 13 3 0.12865 z 13 4 -0.24613 z 13 5 0.02764 z 13 6 0.02979 z 13 7 -0.25038 z 13 8 0.16368 z 13 9 0.02276 z 13 10 -0.24865 z 13 11 -0.02688 z 13 12 0.03283 z 14 1 -0.07443 z 14 2 -0.22481 z 14 3 0.05006 z 14 4 0.03766 z 14 5 0.04180 z 14 6 0.20861 z 14 7 -0.05548 z 14 8 0.13315 z 14 9 -0.03831 z 14 10 0.54105 z 14 11 -0.03114 z 14 12 0.03470 z 14 13 0.02863 z 15 1 -0.20737 z 15 2 -0.03184 z 15 3 0.10309 z 15 4 -0.00244 z 15 5 0.03802 z 15 6 0.00177 z 15 7 -0.05790 z 15 8 0.10518 z 15 9 0.28848 z 15 10 0.05132 z 15 11 0.21011 z 15 12 -0.21345 z 15 13 -0.14397 z 15 14 0.06031 z 16 1 0.39206 z 16 2 -0.06176 z 16 3 -0.02468 z 16 4 -0.00230 z 16 5 0.00760 z 16 7 -0.01372 z 16 8 -0.09792 z 16 9 0.11448 z 16 10 0.10178 z 16 11 -0.05081 z 16 12 -0.04989 z 16 13 -0.07195 z 16 14 -0.10228 z 16 15 0.43272 z 17 1 -0.01878 z 17 2 0.24291 z 17 3 0.06506 z 17 4 0.06414 z 17 5 0.04866 z 17 6 0.29414 z 17 7 -0.03293 z 17 8 0.01971 z 17 9 0.01435 z 17 10 -0.29635 z 17 11 -0.01156 z 17 12 -0.12699 z 17 13 0.30060 z 17 14 0.04211 z 17 15 0.01512 z 17 16 0.15202 z 18 1 -0.08700 z 18 2 -0.00802 z 18 3 -0.01363 z 18 4 -0.09367 z 18 5 -0.00876 z 18 6 0.08034 z 18 7 -0.02622 z 18 8 -0.03805 z 18 9 -0.06028 z 18 10 -0.04849 z 18 11 0.05256 z 18 12 0.42808 z 18 13 -0.35764 z 18 14 -0.17578 z 18 15 -0.22076 z 18 16 0.31402 z 18 17 0.20018 z 19 1 0.10315 z 19 2 0.05185 z 19 3 0.05219 z 19 4 -0.05474 z 19 5 -0.03356 z 19 6 0.18280 z 19 7 0.00119 z 19 8 0.02300 z 19 9 0.05008 z 19 10 -0.14590 z 19 11 -0.01577 z 19 12 0.00746 z 19 13 -0.42864 z 19 14 -0.07879 z 19 15 0.22692 z 19 16 -0.40890 z 19 17 0.17482 z 19 18 -0.03065 z 20 1 -0.13655 z 20 3 -0.04868 z 20 5 -0.00996 z 20 6 0.00905 z 20 7 0.03443 z 20 8 -0.05185 z 20 9 -0.01083 z 20 10 0.01329 z 20 11 -0.04359 z 20 12 0.12318 z 20 13 0.05826 z 20 14 0.03045 z 20 15 -0.43037 z 20 16 0.12298 z 20 17 -0.00912 z 20 18 -0.04258 z 20 19 0.04169 z 21 1 -0.14593 z 21 2 0.00549 z 21 3 -0.03384 z 21 4 0.02079 z 21 5 -0.06298 z 21 6 -0.01332 z 21 7 0.11506 z 21 8 -0.04290 z 21 9 0.01382 z 21 10 -0.03488 z 21 11 0.00488 z 21 12 0.01770 z 21 13 0.03582 z 21 14 0.17093 z 21 15 -0.45335 z 21 16 -0.42013 z 21 17 -0.03020 z 21 18 -0.38465 z 21 19 0.52821 z 21 20 0.08757 z 22 1 -0.00269 z 22 2 -0.00877 z 22 3 0.00141 z 22 4 0.01068 z 22 5 0.01789 z 22 6 -0.11197 z 22 7 -0.02107 z 22 8 0.00791 z 22 9 -0.02682 z 22 10 -0.08383 z 22 11 -0.06916 z 22 12 -0.05586 z 22 13 0.04951 z 22 14 0.18533 z 22 15 0.10743 z 22 16 0.08167 z 22 17 0.45069 z 22 18 0.22380 z 22 19 0.12214 z 22 21 0.04465 z 23 1 -0.05637 z 23 2 -0.01397 z 23 3 0.00121 z 23 4 -0.00206 z 23 5 -0.00988 z 23 6 0.13003 z 23 7 0.01162 z 23 8 0.00292 z 23 9 -0.01616 z 23 10 0.04316 z 23 11 0.03213 z 23 12 0.13772 z 23 13 -0.02926 z 23 14 -0.26987 z 23 15 -0.05433 z 23 16 -0.09642 z 23 17 -0.47487 z 23 18 -0.16808 z 23 19 -0.18769 z 23 20 0.01184 z 23 21 -0.03846 z 23 22 0.00377 z 24 1 -0.00978 z 24 2 0.05941 z 24 3 0.00884 z 24 4 0.06660 z 24 5 0.03365 z 24 6 -0.04699 z 24 7 0.00252 z 24 8 0.00119 z 24 9 -0.00468 z 24 10 0.08608 z 24 11 0.00621 z 24 12 0.05053 z 24 13 -0.08435 z 24 14 -0.09062 z 24 15 0.03656 z 24 16 0.00789 z 24 17 0.09504 z 24 18 -0.09123 z 24 19 -0.13523 z 24 21 0.05214 z 24 22 0.07347 z 24 23 -0.09110 Num. of Coriolis couplings larger than 0.100D-02: 795 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 3837.46200 8.67638 0.55729 2 2 3117.18954 5.72501 0.36772 3 3 3067.27107 5.54312 0.35604 4 4 3031.64376 5.41510 0.34781 5 5 2991.30749 5.27196 0.33862 6 6 2662.22781 4.17581 0.26821 7 7 1519.09771 1.35963 0.08733 8 8 1480.19101 1.29088 0.08291 9 9 1438.59765 1.21935 0.07832 10 10 1309.64187 1.01054 0.06491 11 11 1288.99056 0.97893 0.06288 12 12 1231.02061 0.89285 0.05735 13 13 1210.30835 0.86306 0.05543 14 14 1096.48369 0.70836 0.04550 15 15 1034.90190 0.63103 0.04053 16 16 1007.58345 0.59815 0.03842 17 17 879.20553 0.45544 0.02925 18 18 764.75419 0.34458 0.02213 19 19 718.26329 0.30396 0.01952 20 20 382.85447 0.08636 0.00555 21 21 245.82049 0.03560 0.00229 22 22 211.95330 0.02647 0.00170 23 23 204.44042 0.02463 0.00158 24 24 120.92072 0.00861 0.00055 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 -2585.19646 -62.35864 -2.11953 2 1 1 -0.59477 -0.01293 -0.00044 2 2 1 0.15106 0.00296 0.00010 2 2 2 -237.24437 -4.18965 -0.14240 3 1 1 1.12057 0.02417 0.00082 3 2 2 1345.79009 23.57510 0.80130 3 3 1 0.29499 0.00569 0.00019 3 3 2 72.27372 1.25589 0.04269 3 3 3 1334.16803 22.99724 0.78166 4 1 1 -4.56324 -0.09783 -0.00333 4 2 1 -0.88053 -0.01701 -0.00058 4 2 2 57.90350 1.00843 0.03428 4 3 1 0.08769 0.00168 0.00006 4 3 2 -217.13958 -3.75122 -0.12750 4 3 3 -4.73414 -0.08113 -0.00276 4 4 1 -5.81126 -0.11074 -0.00376 4 4 2 124.00657 2.12981 0.07239 4 4 3 -33.27386 -0.56688 -0.01927 4 4 4 1126.87796 19.08671 0.64874 5 1 1 5.79602 0.12344 0.00420 5 2 2 -97.37456 -1.68452 -0.05726 5 3 1 -0.30564 -0.00582 -0.00020 5 3 2 -53.52739 -0.91855 -0.03122 5 3 3 -82.76725 -1.40889 -0.04789 5 4 1 0.54166 0.01025 0.00035 5 4 2 -160.20622 -2.73318 -0.09290 5 4 3 -6.11890 -0.10355 -0.00352 5 4 4 -1087.64134 -18.29917 -0.62198 5 5 1 -3.60562 -0.06780 -0.00230 5 5 2 -92.42314 -1.56625 -0.05324 5 5 3 -74.82714 -1.25786 -0.04275 5 5 4 -345.62366 -5.77618 -0.19633 5 5 5 -1504.27509 -24.97214 -0.84879 6 1 1 0.31789 0.00639 0.00022 6 2 2 -11.44429 -0.18677 -0.00635 6 3 2 -23.19103 -0.37544 -0.01276 6 3 3 -16.36772 -0.26285 -0.00893 6 4 2 1.87788 0.03022 0.00103 6 4 3 3.64867 0.05825 0.00198 6 4 4 1.53696 0.02439 0.00083 6 5 2 1.77183 0.02833 0.00096 6 5 3 1.85696 0.02945 0.00100 6 5 4 0.83432 0.01315 0.00045 6 5 5 2.79039 0.04370 0.00149 6 6 1 -0.13654 -0.00228 -0.00008 6 6 2 -20.41966 -0.30797 -0.01047 6 6 3 -13.16474 -0.19696 -0.00669 6 6 4 2.96290 0.04407 0.00150 6 6 5 -0.41773 -0.00617 -0.00021 6 6 6 -1637.44687 -22.82296 -0.77574 7 1 1 -4.06652 -0.06172 -0.00210 7 2 2 -12.38977 -0.15274 -0.00519 7 3 1 0.19934 0.00270 0.00009 7 3 2 0.16667 0.00204 0.00007 7 3 3 3.25144 0.03944 0.00134 7 4 1 -0.09742 -0.00131 -0.00004 7 4 2 26.62292 0.32367 0.01100 7 4 3 1.79879 0.02169 0.00074 7 4 4 149.86734 1.79686 0.06107 7 5 2 8.02659 0.09693 0.00329 7 5 3 1.00244 0.01201 0.00041 7 5 4 45.09956 0.53712 0.01826 7 5 5 23.62971 0.27954 0.00950 7 6 2 0.18261 0.00208 0.00007 7 6 4 -0.29949 -0.00336 -0.00011 7 6 6 -1.13083 -0.01191 -0.00040 7 7 1 1.04553 0.00998 0.00034 7 7 2 -2.71053 -0.02333 -0.00079 7 7 3 8.32546 0.07107 0.00242 7 7 4 -49.09893 -0.41671 -0.01416 7 7 5 139.16137 1.17320 0.03988 7 7 6 -0.53179 -0.00423 -0.00014 7 7 7 -107.93986 -0.64848 -0.02204 8 1 1 -6.93268 -0.10386 -0.00353 8 2 2 125.58538 1.52826 0.05194 8 3 1 -0.16545 -0.00222 -0.00008 8 3 2 5.61760 0.06781 0.00230 8 3 3 -13.64071 -0.16334 -0.00555 8 4 1 0.12865 0.00171 0.00006 8 4 2 -15.40784 -0.18491 -0.00628 8 4 3 -0.74568 -0.00888 -0.00030 8 4 4 20.46710 0.24223 0.00823 8 5 1 -0.46623 -0.00617 -0.00021 8 5 2 -3.22246 -0.03841 -0.00131 8 5 3 0.72200 0.00854 0.00029 8 5 4 8.85239 0.10407 0.00354 8 5 5 -4.31295 -0.05037 -0.00171 8 6 2 -1.30359 -0.01466 -0.00050 8 6 3 -0.20176 -0.00225 -0.00008 8 6 4 0.26648 0.00296 0.00010 8 6 6 1.37122 0.01425 0.00048 8 7 1 0.90733 0.00855 0.00029 8 7 2 -2.45798 -0.02088 -0.00071 8 7 3 28.19556 0.23760 0.00808 8 7 4 -8.97886 -0.07522 -0.00256 8 7 5 22.83033 0.18999 0.00646 8 7 6 0.21605 0.00170 0.00006 8 7 7 -17.73109 -0.10515 -0.00357 8 8 1 1.80493 0.01679 0.00057 8 8 2 14.39477 0.12071 0.00410 8 8 3 -180.08963 -1.49803 -0.05092 8 8 4 -7.05407 -0.05834 -0.00198 8 8 5 19.76738 0.16238 0.00552 8 8 6 -2.40950 -0.01867 -0.00063 8 8 7 8.55728 0.05009 0.00170 8 8 8 -87.23778 -0.50410 -0.01713 9 1 1 34.42837 0.50847 0.01728 9 2 2 38.79975 0.46548 0.01582 9 3 1 -0.14059 -0.00186 -0.00006 9 3 2 -2.19956 -0.02618 -0.00089 9 3 3 11.45041 0.13517 0.00459 9 4 1 -0.55877 -0.00733 -0.00025 9 4 2 -1.29367 -0.01531 -0.00052 9 4 3 0.27225 0.00320 0.00011 9 4 4 31.61009 0.36882 0.01254 9 5 1 1.73583 0.02263 0.00077 9 5 2 -0.20260 -0.00238 -0.00008 9 5 3 0.56018 0.00653 0.00022 9 5 4 -1.23192 -0.01428 -0.00049 9 5 5 35.75955 0.41168 0.01399 9 6 2 -0.46126 -0.00511 -0.00017 9 6 3 -0.26784 -0.00295 -0.00010 9 6 6 3.10446 0.03181 0.00108 9 7 1 -3.80607 -0.03537 -0.00120 9 7 2 -0.39164 -0.00328 -0.00011 9 7 3 4.43998 0.03689 0.00125 9 7 4 1.43810 0.01188 0.00040 9 7 5 -10.53523 -0.08643 -0.00294 9 7 7 3.14130 0.01837 0.00062 9 8 1 -14.08681 -0.12921 -0.00439 9 8 2 1.67579 0.01385 0.00047 9 8 3 -28.62785 -0.23476 -0.00798 9 8 4 13.32641 0.10865 0.00369 9 8 5 -44.01652 -0.35646 -0.01212 9 8 6 -0.18892 -0.00144 -0.00005 9 8 7 13.87209 0.08006 0.00272 9 8 8 -2.83154 -0.01613 -0.00055 9 9 1 95.57627 0.86427 0.02938 9 9 2 -1.88650 -0.01537 -0.00052 9 9 3 -4.47195 -0.03615 -0.00123 9 9 4 -56.83934 -0.45684 -0.01553 9 9 5 204.29927 1.63107 0.05544 9 9 6 -1.09623 -0.00826 -0.00028 9 9 7 -42.41892 -0.24134 -0.00820 9 9 8 -20.86371 -0.11717 -0.00398 9 9 9 2.71764 0.01505 0.00051 10 1 1 0.28728 0.00405 0.00014 10 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15 8 -1.18080 -0.00163 -0.00006 24 15 10 15.67041 0.02036 0.00069 24 15 11 -1.24873 -0.00161 -0.00005 24 15 12 3.12920 0.00394 0.00013 24 15 13 -7.80207 -0.00974 -0.00033 24 16 1 -7.64038 -0.01676 -0.00057 24 16 2 -0.71924 -0.00142 -0.00005 24 16 3 24.35898 0.04778 0.00162 24 16 4 -3.68482 -0.00719 -0.00024 24 16 5 28.96908 0.05612 0.00191 24 16 8 -1.40797 -0.00192 -0.00007 24 16 9 -0.90524 -0.00122 -0.00004 24 16 11 -1.02828 -0.00131 -0.00004 24 16 13 -4.69777 -0.00579 -0.00020 24 16 14 7.30055 0.00856 0.00029 24 16 15 1.41283 0.00161 0.00005 24 16 16 4.14747 0.00466 0.00016 24 17 1 13.15247 0.02696 0.00092 24 17 2 -9.49583 -0.01754 -0.00060 24 17 3 -47.89570 -0.08776 -0.00298 24 17 4 44.25865 0.08063 0.00274 24 17 5 -103.42903 -0.18716 -0.00636 24 17 6 -148.27953 -0.25313 -0.00860 24 17 7 6.03197 0.00778 0.00026 24 17 8 8.85718 0.01127 0.00038 24 17 9 4.80253 0.00603 0.00020 24 17 10 3.91372 0.00469 0.00016 24 17 12 3.40414 0.00395 0.00013 24 17 13 5.20777 0.00599 0.00020 24 17 14 1.50793 0.00165 0.00006 24 17 15 -3.30637 -0.00352 -0.00012 24 17 16 -9.06670 -0.00952 -0.00032 24 17 17 5.16315 0.00507 0.00017 24 18 1 -11.91676 -0.02278 -0.00077 24 18 2 7.14974 0.01232 0.00042 24 18 3 -105.39419 -0.18011 -0.00612 24 18 4 -18.76851 -0.03189 -0.00108 24 18 5 96.25720 0.16245 0.00552 24 18 6 -43.63680 -0.06947 -0.00236 24 18 7 -7.72134 -0.00929 -0.00032 24 18 8 1.95804 0.00232 0.00008 24 18 9 -7.64779 -0.00895 -0.00030 24 18 10 7.34023 0.00820 0.00028 24 18 11 6.89996 0.00764 0.00026 24 18 12 -2.01678 -0.00218 -0.00007 24 18 15 10.51832 0.01044 0.00035 24 18 17 5.50471 0.00504 0.00017 24 18 18 -21.10731 -0.01801 -0.00061 24 19 1 -10.81063 -0.02003 -0.00068 24 19 2 -3.73330 -0.00623 -0.00021 24 19 3 -113.16308 -0.18742 -0.00637 24 19 4 -21.18107 -0.03488 -0.00119 24 19 5 56.86624 0.09301 0.00316 24 19 6 -106.02721 -0.16359 -0.00556 24 19 7 -5.52244 -0.00644 -0.00022 24 19 8 4.40767 0.00507 0.00017 24 19 9 -6.35071 -0.00720 -0.00024 24 19 10 -5.97872 -0.00647 -0.00022 24 19 11 10.23877 0.01099 0.00037 24 19 12 2.87274 0.00301 0.00010 24 19 13 -1.52086 -0.00158 -0.00005 24 19 14 -4.79344 -0.00475 -0.00016 24 19 15 11.51747 0.01108 0.00038 24 19 16 -3.23929 -0.00307 -0.00010 24 19 17 -14.39532 -0.01276 -0.00043 24 19 18 3.17165 0.00262 0.00009 24 19 19 12.32578 0.00988 0.00034 24 20 1 10.75459 0.01455 0.00049 24 20 2 21.71386 0.02647 0.00090 24 20 4 -9.97389 -0.01199 -0.00041 24 20 6 8.11423 0.00914 0.00031 24 20 10 -3.57269 -0.00282 -0.00010 24 20 12 3.86830 0.00296 0.00010 24 20 13 -1.99832 -0.00152 -0.00005 24 20 14 -4.49532 -0.00325 -0.00011 24 20 17 8.32404 0.00539 0.00018 24 20 18 -13.22840 -0.00799 -0.00027 24 20 19 -10.06552 -0.00589 -0.00020 24 21 1 74.04895 0.08025 0.00273 24 21 2 9.98407 0.00975 0.00033 24 21 3 -21.72938 -0.02105 -0.00072 24 21 4 -63.15499 -0.06083 -0.00207 24 21 5 -35.09236 -0.03358 -0.00114 24 21 6 -100.28533 -0.09052 -0.00308 24 21 7 3.40467 0.00232 0.00008 24 21 8 2.99803 0.00202 0.00007 24 21 9 -10.20362 -0.00677 -0.00023 24 21 10 -14.28829 -0.00905 -0.00031 24 21 11 -5.64734 -0.00355 -0.00012 24 21 12 13.01351 0.00799 0.00027 24 21 13 6.99372 0.00426 0.00014 24 21 14 8.09882 0.00469 0.00016 24 21 16 -8.98821 -0.00499 -0.00017 24 21 17 -7.08841 -0.00368 -0.00012 24 21 21 6.88534 0.00189 0.00006 24 22 1 743.91124 0.74860 0.02544 24 22 2 -1.58345 -0.00144 -0.00005 24 22 3 -39.28658 -0.03534 -0.00120 24 22 4 29.82335 0.02667 0.00091 24 22 5 -49.37949 -0.04387 -0.00149 24 22 6 -148.80113 -0.12472 -0.00424 24 22 7 16.59323 0.01051 0.00036 24 22 8 24.67705 0.01542 0.00052 24 22 9 -114.96329 -0.07083 -0.00241 24 22 10 4.60803 0.00271 0.00009 24 22 11 -113.78647 -0.06636 -0.00226 24 22 12 135.22920 0.07707 0.00262 24 22 13 84.44450 0.04772 0.00162 24 22 14 27.32969 0.01470 0.00050 24 22 15 8.83171 0.00462 0.00016 24 22 16 -90.24813 -0.04654 -0.00158 24 22 17 9.82868 0.00473 0.00016 24 22 18 9.11383 0.00409 0.00014 24 22 20 9.43840 0.00300 0.00010 24 22 21 12.31180 0.00314 0.00011 24 22 22 -6.55054 -0.00155 -0.00005 24 23 1 727.61548 0.71911 0.02444 24 23 2 2.84092 0.00253 0.00009 24 23 3 35.67632 0.03152 0.00107 24 23 4 -13.45246 -0.01182 -0.00040 24 23 5 29.64161 0.02586 0.00088 24 23 6 180.27395 0.14840 0.00504 24 23 7 3.60280 0.00224 0.00008 24 23 8 20.24614 0.01243 0.00042 24 23 9 -122.78580 -0.07430 -0.00253 24 23 11 -124.26344 -0.07118 -0.00242 24 23 12 143.10908 0.08011 0.00272 24 23 13 72.64624 0.04032 0.00137 24 23 14 6.34196 0.00335 0.00011 24 23 15 24.12935 0.01238 0.00042 24 23 16 -74.86097 -0.03791 -0.00129 24 23 17 -10.83450 -0.00513 -0.00017 24 23 18 9.51820 0.00420 0.00014 24 23 19 -23.83779 -0.01019 -0.00035 24 23 21 4.90904 0.00123 0.00004 24 23 23 -5.64113 -0.00129 -0.00004 24 24 1 146.70673 0.11151 0.00379 24 24 2 3.24223 0.00222 0.00008 24 24 3 -64.69774 -0.04396 -0.00149 24 24 4 -92.49154 -0.06249 -0.00212 24 24 5 337.92737 0.22677 0.00771 24 24 6 118.35380 0.07493 0.00255 24 24 7 11.31767 0.00541 0.00018 24 24 8 19.61867 0.00926 0.00031 24 24 9 -118.36622 -0.05509 -0.00187 24 24 11 -39.76276 -0.01752 -0.00060 24 24 12 19.11646 0.00823 0.00028 24 24 13 4.04825 0.00173 0.00006 24 24 14 -26.62931 -0.01082 -0.00037 24 24 15 203.06697 0.08015 0.00272 24 24 16 7.27046 0.00283 0.00010 24 24 17 -5.40998 -0.00197 -0.00007 24 24 18 -21.60246 -0.00733 -0.00025 24 24 19 15.53630 0.00511 0.00017 24 24 20 28.84102 0.00692 0.00024 24 24 21 9.56263 0.00184 0.00006 Num. of 3rd derivatives larger than 0.371D-04: 2365 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 1538.63038 395.95533 7.12180 2 1 1 1 0.44105 0.10230 0.00184 2 2 1 1 -0.02444 -0.00511 -0.00009 2 2 2 1 -0.05625 -0.01060 -0.00019 2 2 2 2 559.77928 95.05325 1.70966 3 1 1 1 -1.26868 -0.29189 -0.00525 3 2 2 1 0.23357 0.04365 0.00079 3 2 2 2 -64.32189 -10.83436 -0.19487 3 3 2 2 533.68612 89.17128 1.60387 3 3 3 1 0.24344 0.04477 0.00081 3 3 3 2 58.84311 9.75280 0.17542 3 3 3 3 527.50906 86.72772 1.55992 4 1 1 1 2.50960 0.57403 0.01032 4 2 1 1 0.06381 0.01315 0.00024 4 2 2 2 -84.27020 -14.11178 -0.25382 4 3 1 1 -0.01642 -0.00336 -0.00006 4 3 2 2 12.42054 2.06321 0.03711 4 3 3 2 -81.27508 -13.39226 -0.24088 4 3 3 3 -6.28586 -1.02744 -0.01848 4 4 1 1 0.55165 0.11215 0.00202 4 4 2 1 -0.10979 -0.02012 -0.00036 4 4 2 2 27.50038 4.54155 0.08169 4 4 3 2 -4.19122 -0.68659 -0.01235 4 4 3 3 13.96626 2.26952 0.04082 4 4 4 1 -0.87358 -0.15786 -0.00284 4 4 4 2 98.48449 16.03948 0.28849 4 4 4 3 -17.21113 -2.78052 -0.05001 4 4 4 4 735.23244 118.08771 2.12397 5 1 1 1 -2.51103 -0.57052 -0.01026 5 2 2 2 -14.81561 -2.46444 -0.04433 5 3 1 1 0.05659 0.01150 0.00021 5 3 2 2 -27.30700 -4.50575 -0.08104 5 3 3 1 -0.01613 -0.00293 -0.00005 5 3 3 2 -20.77151 -3.39982 -0.06115 5 3 3 3 -31.56438 -5.12483 -0.09218 5 4 1 1 0.02411 0.00487 0.00009 5 4 2 2 0.44946 0.07373 0.00133 5 4 3 3 3.61562 0.58362 0.01050 5 4 4 1 0.49168 0.08825 0.00159 5 4 4 2 -25.24598 -4.08419 -0.07346 5 4 4 3 21.69894 3.48215 0.06263 5 4 4 4 -247.81338 -39.53632 -0.71111 5 5 1 1 0.44051 0.08837 0.00159 5 5 2 1 -0.03370 -0.00609 -0.00011 5 5 2 2 13.68031 2.22917 0.04009 5 5 3 1 -0.01657 -0.00297 -0.00005 5 5 3 2 5.08710 0.82227 0.01479 5 5 3 3 4.66382 0.74779 0.01345 5 5 4 1 -0.23900 -0.04261 -0.00077 5 5 4 2 63.95999 10.27812 0.18487 5 5 4 3 12.25606 1.95367 0.03514 5 5 4 4 379.47345 60.13736 1.08165 5 5 5 1 0.19028 0.03370 0.00061 5 5 5 2 60.52314 9.66092 0.17376 5 5 5 3 37.29106 5.90468 0.10620 5 5 5 4 262.01109 41.24526 0.74185 5 5 5 5 702.99549 109.92548 1.97716 6 1 1 1 -0.22902 -0.04909 -0.00088 6 2 2 2 -8.64383 -1.35643 -0.02440 6 3 2 2 -4.76882 -0.74233 -0.01335 6 3 3 2 -9.33017 -1.44069 -0.02591 6 3 3 3 -6.73497 -1.03160 -0.01855 6 4 2 2 1.31161 0.20298 0.00365 6 4 3 3 1.40978 0.21468 0.00386 6 4 4 2 -0.21094 -0.03219 -0.00058 6 4 4 3 -0.16362 -0.02477 -0.00045 6 4 4 4 0.29757 0.04479 0.00081 6 5 2 2 0.56343 0.08661 0.00156 6 5 3 3 0.71278 0.10782 0.00194 6 5 4 4 -0.63574 -0.09505 -0.00171 6 5 5 2 -0.23560 -0.03548 -0.00064 6 5 5 3 -0.15759 -0.02354 -0.00042 6 5 5 4 -0.62720 -0.09314 -0.00168 6 5 5 5 -1.44211 -0.21273 -0.00383 6 6 1 1 0.02884 0.00515 0.00009 6 6 2 2 0.38176 0.05536 0.00100 6 6 3 2 0.08499 0.01223 0.00022 6 6 3 3 0.32511 0.04639 0.00083 6 6 4 2 -0.07723 -0.01105 -0.00020 6 6 4 4 0.05621 0.00793 0.00014 6 6 5 4 0.09192 0.01288 0.00023 6 6 5 5 0.12907 0.01796 0.00032 6 6 6 1 0.06334 0.00942 0.00017 6 6 6 2 10.89464 1.46011 0.02626 6 6 6 3 8.04009 1.06888 0.01923 6 6 6 4 -1.49727 -0.19789 -0.00356 6 6 6 5 0.38669 0.05077 0.00091 6 6 6 6 834.03512 103.29956 1.85798 7 1 1 1 0.62128 0.10059 0.00181 7 2 2 2 1.45789 0.17282 0.00311 7 3 1 1 -0.06431 -0.00931 -0.00017 7 3 2 2 -4.96654 -0.58400 -0.01050 7 3 3 1 -0.01786 -0.00231 -0.00004 7 3 3 2 -0.21513 -0.02509 -0.00045 7 3 3 3 2.28028 0.26384 0.00475 7 4 2 2 0.33701 0.03940 0.00071 7 4 4 1 0.60749 0.07771 0.00140 7 4 4 2 4.96902 0.57286 0.01030 7 4 4 3 -2.42415 -0.27722 -0.00499 7 4 4 4 39.78621 4.52341 0.08136 7 5 1 1 0.03855 0.00551 0.00010 7 5 2 2 -1.01181 -0.11749 -0.00211 7 5 3 3 -0.13360 -0.01527 -0.00027 7 5 4 4 -37.19351 -4.20042 -0.07555 7 5 5 1 0.23841 0.03009 0.00054 7 5 5 2 -4.49556 -0.51138 -0.00920 7 5 5 3 -1.02419 -0.11557 -0.00208 7 5 5 4 -25.71690 -2.88493 -0.05189 7 5 5 5 -17.75789 -1.97879 -0.03559 7 6 2 2 0.04736 0.00519 0.00009 7 6 4 4 -0.03713 -0.00396 -0.00007 7 6 5 5 0.14457 0.01520 0.00027 7 6 6 4 -0.04653 -0.00465 -0.00008 7 6 6 5 -0.11543 -0.01145 -0.00021 7 6 6 6 0.19791 0.01852 0.00033 7 7 1 1 0.41783 0.04256 0.00077 7 7 2 1 0.03087 0.00283 0.00005 7 7 2 2 -12.37961 -1.02442 -0.01843 7 7 3 1 0.02418 0.00220 0.00004 7 7 3 2 -0.35806 -0.02939 -0.00053 7 7 3 3 -6.04911 -0.49255 -0.00886 7 7 4 1 0.37585 0.03403 0.00061 7 7 4 2 -34.61040 -2.82447 -0.05080 7 7 4 3 0.47578 0.03852 0.00069 7 7 4 4 -236.19515 -19.00897 -0.34190 7 7 5 1 -0.61667 -0.05546 -0.00100 7 7 5 2 -7.71393 -0.62531 -0.01125 7 7 5 3 -10.07722 -0.81032 -0.01457 7 7 5 4 -13.54989 -1.08322 -0.01948 7 7 5 5 -186.09559 -14.77769 -0.26580 7 7 6 2 0.11221 0.00858 0.00015 7 7 6 3 0.06825 0.00518 0.00009 7 7 6 4 0.03953 0.00298 0.00005 7 7 6 5 0.32648 0.02446 0.00044 7 7 6 6 0.04697 0.00332 0.00006 7 7 7 2 -0.60691 -0.03506 -0.00063 7 7 7 3 2.30335 0.13199 0.00237 7 7 7 4 -12.86145 -0.73271 -0.01318 7 7 7 5 42.88008 2.42655 0.04364 7 7 7 6 0.13066 0.00698 0.00013 7 7 7 7 20.09025 0.81018 0.01457 8 1 1 1 5.01442 0.80144 0.01441 8 2 1 1 0.01887 0.00272 0.00005 8 2 2 1 0.04602 0.00597 0.00011 8 2 2 2 -9.09810 -1.06458 -0.01915 8 3 2 2 37.51160 4.35399 0.07831 8 3 3 1 0.03500 0.00447 0.00008 8 3 3 2 2.66441 0.30677 0.00552 8 3 3 3 -8.31832 -0.95005 -0.01709 8 4 1 1 -0.08575 -0.01218 -0.00022 8 4 2 2 1.58528 0.18293 0.00329 8 4 3 3 -0.53401 -0.06064 -0.00109 8 4 4 1 0.14595 0.01843 0.00033 8 4 4 2 0.20462 0.02329 0.00042 8 4 4 3 0.53826 0.06076 0.00109 8 4 4 4 3.08891 0.34666 0.00624 8 5 1 1 0.22494 0.03174 0.00057 8 5 2 2 -1.81204 -0.20770 -0.00374 8 5 3 3 0.67194 0.07579 0.00136 8 5 4 4 -2.77246 -0.30907 -0.00556 8 5 5 1 0.10929 0.01362 0.00024 8 5 5 2 -0.32917 -0.03696 -0.00066 8 5 5 3 -0.24241 -0.02700 -0.00049 8 5 5 4 -3.13027 -0.34663 -0.00623 8 5 5 5 0.66798 0.07347 0.00132 8 6 2 2 -0.43213 -0.04673 -0.00084 8 6 5 5 0.07158 0.00743 0.00013 8 6 6 5 -0.02170 -0.00212 -0.00004 8 6 6 6 -0.41417 -0.03825 -0.00069 8 7 1 1 -0.29982 -0.03015 -0.00054 8 7 2 2 35.23882 2.87846 0.05177 8 7 3 3 28.72088 2.30848 0.04152 8 7 4 4 -36.59168 -2.90694 -0.05229 8 7 5 5 -28.69071 -2.24894 -0.04045 8 7 6 6 0.20062 0.01400 0.00025 8 7 7 1 0.06746 0.00427 0.00008 8 7 7 2 0.08937 0.00510 0.00009 8 7 7 3 -1.30904 -0.07405 -0.00133 8 7 7 4 -1.84240 -0.10361 -0.00186 8 7 7 5 6.09521 0.34048 0.00612 8 7 7 7 2.91156 0.11590 0.00208 8 8 1 1 -2.50103 -0.24826 -0.00447 8 8 2 2 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8 -0.97551 -0.00235 -0.00004 24 24 17 9 2.96515 0.00705 0.00013 24 24 17 10 2.66080 0.00603 0.00011 24 24 17 12 -8.41028 -0.01849 -0.00033 24 24 17 13 18.29128 0.03987 0.00072 24 24 17 14 -11.30045 -0.02345 -0.00042 24 24 17 15 -9.72954 -0.01961 -0.00035 24 24 17 16 -9.30823 -0.01851 -0.00033 24 24 17 17 62.28729 0.11572 0.00208 24 24 18 1 -1.18210 -0.00428 -0.00008 24 24 18 2 1.07882 0.00352 0.00006 24 24 18 6 0.74277 0.00224 0.00004 24 24 18 9 1.68886 0.00374 0.00007 24 24 18 10 -5.50780 -0.01165 -0.00021 24 24 18 11 -4.07223 -0.00854 -0.00015 24 24 18 12 9.88246 0.02026 0.00036 24 24 18 13 -14.95417 -0.03040 -0.00055 24 24 18 14 14.93056 0.02889 0.00052 24 24 18 15 -1.23662 -0.00232 -0.00004 24 24 18 17 -19.27749 -0.03340 -0.00060 24 24 18 18 28.78182 0.04651 0.00084 24 24 19 1 1.39059 0.00488 0.00009 24 24 19 2 1.17709 0.00372 0.00007 24 24 19 7 1.43705 0.00317 0.00006 24 24 19 10 -3.41815 -0.00701 -0.00013 24 24 19 11 4.52676 0.00920 0.00017 24 24 19 12 2.51258 0.00499 0.00009 24 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0.00382 0.00007 24 24 21 19 7.32793 0.00651 0.00012 24 24 21 20 7.92873 0.00514 0.00009 24 24 21 21 52.95642 0.02751 0.00049 24 24 22 4 -2.16095 -0.00366 -0.00007 24 24 22 6 2.35888 0.00374 0.00007 24 24 22 9 3.21535 0.00375 0.00007 24 24 22 12 -10.64339 -0.01149 -0.00021 24 24 22 13 25.89856 0.02772 0.00050 24 24 22 14 -13.03180 -0.01328 -0.00024 24 24 22 15 -3.85375 -0.00381 -0.00007 24 24 22 16 -5.51909 -0.00539 -0.00010 24 24 22 17 43.23388 0.03944 0.00071 24 24 22 18 -5.69044 -0.00484 -0.00009 24 24 22 19 7.90519 0.00652 0.00012 24 24 22 21 78.43829 0.03783 0.00068 24 24 22 22 611.27136 0.27378 0.00492 24 24 23 1 -1.39557 -0.00261 -0.00005 24 24 23 6 -2.87706 -0.00449 -0.00008 24 24 23 9 -4.75256 -0.00545 -0.00010 24 24 23 12 3.38680 0.00359 0.00006 24 24 23 13 4.53804 0.00477 0.00009 24 24 23 14 -16.70670 -0.01671 -0.00030 24 24 23 15 2.86931 0.00279 0.00005 24 24 23 16 -2.61927 -0.00251 -0.00005 24 24 23 17 -21.34177 -0.01912 -0.00034 24 24 23 18 -9.09767 -0.00760 -0.00014 24 24 23 19 -19.59254 -0.01587 -0.00029 24 24 23 20 13.71694 0.00811 0.00015 24 24 23 21 14.01550 0.00664 0.00012 24 24 23 22 432.32722 0.19017 0.00342 24 24 23 23 617.05860 0.26657 0.00479 24 24 24 2 1.76570 0.00229 0.00004 24 24 24 4 5.25671 0.00673 0.00012 24 24 24 10 36.29794 0.03052 0.00055 24 24 24 12 49.91394 0.04069 0.00073 24 24 24 13 -81.76099 -0.06610 -0.00119 24 24 24 14 22.15444 0.01705 0.00031 24 24 24 15 4.74607 0.00355 0.00006 24 24 24 16 6.79953 0.00502 0.00009 24 24 24 17 -51.51241 -0.03549 -0.00064 24 24 24 18 28.82122 0.01852 0.00033 24 24 24 19 9.44899 0.00588 0.00011 24 24 24 20 5.20090 0.00236 0.00004 24 24 24 21 -7.69584 -0.00280 -0.00005 24 24 24 22 100.77830 0.03409 0.00061 24 24 24 23 181.34873 0.06025 0.00108 24 24 24 24 304.59580 0.07783 0.00140 Num. of 4th derivatives larger than 0.371D-04: 6136 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,795, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.151776D-06 / 2, 2, 0.433845D-06 / 3, 3, 0.466318D-06 / 4, 4, 0.627245D-06 / 5, 5, 0.152149D-05 / 6, 6, 0.535511D-05 / 7, 7, 0.607079D-05 / 8, 8, 0.802384D-05 / 9, 9, 0.105381D-04 / 10,10, 0.111173D-04 / 11,11, 0.124797D-04 / 12,12, 0.152052D-04 / 13,13, 0.157301D-04 / 14,14, 0.172465D-04 / 15,15, 0.178035D-04 / 16,16, 0.214823D-04 / 17,17, 0.227424D-04 / 18,18, 0.239537D-04 / 19,19, 0.735685D-04 / 20,20, 0.928803D-04 / 21,21, 0.954020D-04 / 22,22, 0.976575D-04 / 23,23, 0.100862D-03 / 24,24, 0.152858D-03 / 1, 2, 2, -.280991D-09 / 2, 2, 2, 0.101523D-09 / 1, 3, 3, -.338280D-09 / 2, 3, 3, 0.521456D-09 / 3, 3, 3, 0.173367D-09 / 1, 1, 4, 0.401695D-09 / 1, 2, 4, 0.536264D-09 / 2, 2, 4, -.866403D-09 / 1, 3, 4, 0.136943D-08 / 2, 3, 4, 0.163675D-08 / 3, 3, 4, -.912627D-09 / 1, 4, 4, 0.412385D-09 / 2, 4, 4, 0.873362D-09 / 3, 4, 4, -.864934D-09 / 4, 4, 4, 0.103435D-09 / 1, 1, 5, 0.151195D-08 / 2, 2, 5, -.175990D-08 / 1, 3, 5, 0.131016D-08 / 2, 3, 5, -.407538D-08 / 3, 3, 5, -.250667D-08 / 3, 4, 5, -.891232D-09 / 4, 4, 5, -.258538D-09 / 4, 5, 5, 0.743079D-09 / 5, 5, 5, -.236853D-08 / 1, 1, 6, 0.111558D-08 / 1, 2, 6, -.445124D-08 / 2, 2, 6, -.323844D-08 / 2, 3, 6, 0.603411D-08 / 3, 3, 6, -.375248D-08 / 2, 4, 6, -.818970D-09 / 3, 4, 6, 0.822866D-09 / 4, 4, 6, 0.328295D-08 / 1, 5, 6, -.257208D-08 / 2, 5, 6, 0.194172D-08 / 4, 5, 6, 0.245728D-08 / 5, 5, 6, -.183167D-08 / 1, 6, 6, 0.215704D-08 / 2, 6, 6, 0.457455D-09 / 3, 6, 6, -.158037D-08 / 5, 6, 6, -.144046D-07 / 6, 6, 6, -.843248D-08 / 1, 1, 7, -.160057D-08 / 1, 2, 7, 0.183396D-08 / 2, 2, 7, 0.719694D-09 / 1, 3, 7, 0.178802D-08 / 2, 3, 7, -.602029D-09 / 3, 3, 7, -.692939D-09 / 2, 4, 7, -.319454D-08 / 3, 4, 7, 0.417125D-08 / 4, 4, 7, -.748806D-09 / 1, 5, 7, -.348799D-08 / 2, 5, 7, 0.156994D-08 / 3, 5, 7, 0.150564D-08 / 4, 5, 7, -.293178D-08 / 5, 5, 7, 0.199393D-08 / 1, 6, 7, 0.114545D-08 / 2, 6, 7, 0.414403D-08 / 3, 6, 7, -.454110D-08 / 4, 6, 7, 0.575953D-08 / 5, 6, 7, 0.164764D-07 / 6, 6, 7, 0.275183D-07 / 1, 7, 7, -.393291D-08 / 2, 7, 7, 0.271877D-08 / 3, 7, 7, -.974913D-09 / 5, 7, 7, -.146869D-07 / 6, 7, 7, -.224861D-07 / 7, 7, 7, 0.674098D-08 / 1, 1, 8, -.429785D-09 / 1, 2, 8, -.223835D-08 / 2, 2, 8, 0.387775D-08 / 1, 3, 8, 0.206752D-08 / 2, 3, 8, -.509583D-08 / 3, 3, 8, 0.765238D-09 / 1, 4, 8, -.160580D-08 / 2, 4, 8, -.150407D-07 / 3, 4, 8, 0.128230D-07 / 4, 4, 8, 0.519373D-08 / 1, 5, 8, 0.235335D-08 / 2, 5, 8, 0.238919D-08 / 3, 5, 8, -.288941D-08 / 4, 5, 8, -.195506D-08 / 5, 5, 8, 0.494910D-09 / 1, 6, 8, -.557440D-08 / 2, 6, 8, -.431057D-08 / 3, 6, 8, 0.424271D-08 / 4, 6, 8, 0.524077D-08 / 5, 6, 8, 0.679298D-08 / 6, 6, 8, 0.254371D-08 / 1, 7, 8, 0.219953D-08 / 2, 7, 8, 0.547346D-08 / 3, 7, 8, -.339765D-08 / 4, 7, 8, -.229045D-08 / 5, 7, 8, -.658951D-08 / 6, 7, 8, -.622707D-08 / 7, 7, 8, 0.211000D-07 / 1, 8, 8, 0.110602D-08 / 2, 8, 8, 0.181127D-08 / 3, 8, 8, -.112086D-08 / 4, 8, 8, -.330210D-08 / 5, 8, 8, -.894157D-08 / 6, 8, 8, -.388220D-09 / 7, 8, 8, 0.240027D-07 / 8, 8, 8, 0.100419D-07 / 1, 1, 9, 0.618319D-09 / 1, 2, 9, -.165565D-07 / 2, 2, 9, -.975499D-08 / 1, 3, 9, -.203230D-07 / 2, 3, 9, -.241939D-07 / 3, 3, 9, -.760993D-08 / 1, 4, 9, -.217978D-08 / 2, 4, 9, -.211694D-08 / 3, 4, 9, -.159377D-08 / 4, 4, 9, 0.309002D-08 / 2, 5, 9, 0.750914D-09 / 5, 5, 9, -.939103D-09 / 1, 6, 9, -.134283D-08 / 2, 6, 9, -.261316D-08 / 3, 6, 9, 0.369486D-08 / 4, 6, 9, 0.861766D-08 / 5, 6, 9, 0.676847D-08 / 6, 6, 9, 0.730251D-08 / 2, 7, 9, -.621112D-09 / 3, 7, 9, 0.844201D-08 / 4, 7, 9, -.651468D-08 / 5, 7, 9, -.889091D-08 / 6, 7, 9, -.218748D-07 / 7, 7, 9, -.163945D-08 / 1, 8, 9, -.415838D-08 / 2, 8, 9, -.153041D-07 / 3, 8, 9, 0.837025D-09 / 4, 8, 9, 0.130303D-08 / 5, 8, 9, -.632276D-08 / 6, 8, 9, 0.807491D-08 / 7, 8, 9, 0.171750D-07 / 8, 8, 9, -.116781D-07 / 1, 9, 9, 0.101818D-08 / 2, 9, 9, 0.158837D-08 / 3, 9, 9, 0.201766D-08 / 4, 9, 9, -.194020D-08 / 5, 9, 9, -.196297D-07 / 6, 9, 9, 0.661202D-09 / 7, 9, 9, -.831735D-08 / 8, 9, 9, -.145834D-07 / 9, 9, 9, -.483574D-07 / 1, 1,10, 0.175024D-07 / 1, 2,10, 0.540839D-08 / 2, 2,10, 0.377362D-08 / 1, 3,10, 0.201560D-08 / 2, 3,10, 0.697898D-08 / 3, 3,10, 0.338558D-08 / 2, 4,10, 0.333779D-08 / 3, 4,10, -.531112D-08 / 4, 4,10, 0.981171D-08 / 2, 5,10, 0.106554D-08 / 3, 5,10, -.228626D-08 / 4, 5,10, 0.774441D-08 / 1, 6,10, 0.483880D-08 / 3, 6,10, 0.827459D-09 / 4, 6,10, -.689555D-08 / 5, 6,10, 0.427922D-08 / 6, 6,10, -.170426D-08 / 1, 7,10, 0.455981D-08 / 3, 7,10, -.737101D-09 / 4, 7,10, 0.467782D-08 / 5, 7,10, -.512734D-08 / 6, 7,10, 0.194918D-07 / 7, 7,10, -.475791D-09 / 1, 8,10, -.153686D-08 / 2, 8,10, -.176143D-08 / 3, 8,10, 0.565087D-09 / 4, 8,10, 0.176096D-08 / 5, 8,10, -.309267D-08 / 6, 8,10, 0.605503D-09 / 7, 8,10, -.153298D-07 / 8, 8,10, 0.260912D-09 / 1, 9,10, 0.703022D-09 / 2, 9,10, 0.984179D-09 / 3, 9,10, 0.235008D-08 / 4, 9,10, -.475470D-08 / 5, 9,10, -.195411D-08 / 6, 9,10, 0.107823D-07 / 7, 9,10, -.904692D-08 / 8, 9,10, 0.620584D-08 / 9, 9,10, 0.403475D-07 / 2,10,10, 0.225856D-08 / 3,10,10, -.220527D-08 / 4,10,10, 0.852491D-08 / 5,10,10, -.148637D-07 / 6,10,10, 0.380697D-08 / 7,10,10, -.733895D-08 / 8,10,10, -.199273D-07 / 9,10,10, -.883040D-07 / 10,10,10, -.826972D-07 / 1, 1,11, -.236249D-08 / 1, 2,11, 0.146318D-08 / 2, 2,11, 0.753271D-08 / 1, 3,11, 0.642015D-08 / 2, 3,11, -.612641D-08 / 3, 3,11, 0.363328D-08 / 1, 4,11, 0.204890D-08 / 2, 4,11, -.194233D-07 / 3, 4,11, 0.146353D-07 / 4, 4,11, 0.446121D-08 / 1, 5,11, -.141928D-08 / 2, 5,11, 0.248729D-08 / 3, 5,11, -.225529D-08 / 4, 5,11, -.313994D-08 / 5, 5,11, 0.315496D-09 / 1, 6,11, -.207291D-08 / 2, 6,11, -.237727D-08 / 3, 6,11, 0.415800D-08 / 4, 6,11, -.370500D-08 / 5, 6,11, -.352829D-08 / 6, 6,11, 0.164180D-08 / 2, 7,11, -.652575D-08 / 3, 7,11, 0.530667D-08 / 4, 7,11, -.526624D-08 / 5, 7,11, -.402123D-08 / 6, 7,11, 0.885618D-08 / 7, 7,11, -.689431D-09 / 1, 8,11, 0.721468D-09 / 2, 8,11, 0.872384D-09 / 3, 8,11, 0.303608D-08 / 4, 8,11, 0.104187D-07 / 5, 8,11, -.105887D-08 / 6, 8,11, -.280845D-08 / 7, 8,11, 0.168926D-07 / 8, 8,11, 0.198796D-07 / 1, 9,11, 0.373927D-08 / 2, 9,11, 0.106391D-08 / 3, 9,11, 0.209631D-07 / 4, 9,11, 0.644523D-08 / 6, 9,11, -.101057D-07 / 7, 9,11, -.577267D-08 / 8, 9,11, 0.176161D-07 / 9, 9,11, 0.811067D-08 / 3,10,11, 0.650357D-09 / 4,10,11, -.335453D-08 / 6,10,11, -.163088D-08 / 7,10,11, 0.451004D-08 / 8,10,11, 0.114287D-07 / 9,10,11, 0.982483D-08 / 10,10,11, 0.333415D-07 / 1,11,11, -.195486D-08 / 2,11,11, -.363115D-08 / 3,11,11, -.938373D-09 / 4,11,11, -.120890D-08 / 5,11,11, -.891133D-08 / 6,11,11, -.127079D-07 / 7,11,11, 0.199648D-07 / 8,11,11, 0.115750D-07 / 9,11,11, -.281968D-08 / 10,11,11, -.157595D-07 / 11,11,11, 0.386664D-08 / 1, 1,12, 0.377333D-09 / 1, 2,12, 0.176090D-07 / 2, 2,12, 0.106851D-07 / 1, 3,12, 0.208415D-07 / 2, 3,12, 0.203222D-07 / 3, 3,12, 0.106496D-07 / 1, 4,12, 0.185890D-08 / 2, 4,12, 0.175891D-08 / 3, 4,12, 0.142241D-08 / 4, 4,12, -.203009D-08 / 1, 5,12, -.662856D-09 / 2, 5,12, 0.115580D-08 / 3, 5,12, -.240322D-08 / 4, 5,12, -.307785D-08 / 5, 5,12, 0.300433D-09 / 1, 6,12, -.690983D-09 / 2, 6,12, -.336841D-08 / 3, 6,12, -.225411D-08 / 4, 6,12, 0.442054D-08 / 5, 6,12, 0.229277D-08 / 6, 6,12, 0.849779D-08 / 2, 7,12, -.420705D-08 / 3, 7,12, -.239107D-08 / 4, 7,12, 0.626899D-08 / 5, 7,12, -.722684D-09 / 6, 7,12, -.521140D-08 / 7, 7,12, -.471381D-08 / 1, 8,12, 0.261779D-08 / 3, 8,12, 0.137415D-07 / 5, 8,12, -.800623D-08 / 6, 8,12, 0.954792D-08 / 7, 8,12, -.613651D-08 / 8, 8,12, -.425569D-08 / 1, 9,12, -.252796D-08 / 2, 9,12, -.191330D-07 / 3, 9,12, -.152070D-07 / 4, 9,12, 0.303309D-08 / 5, 9,12, -.743677D-08 / 6, 9,12, -.989144D-08 / 7, 9,12, -.958842D-08 / 8, 9,12, 0.611464D-08 / 9, 9,12, -.239839D-07 / 1,10,12, -.425497D-08 / 3,10,12, -.311756D-08 / 4,10,12, -.517474D-08 / 5,10,12, -.273002D-08 / 6,10,12, 0.134019D-07 / 7,10,12, 0.199123D-07 / 8,10,12, -.152328D-07 / 9,10,12, 0.403487D-07 / 10,10,12, 0.510017D-08 / 1,11,12, -.349051D-08 / 2,11,12, -.100493D-07 / 3,11,12, -.201075D-08 / 4,11,12, -.241224D-08 / 5,11,12, 0.252635D-08 / 6,11,12, -.218321D-07 / 7,11,12, 0.274484D-07 / 8,11,12, 0.156052D-07 / 9,11,12, 0.342586D-08 / 10,11,12, 0.238263D-07 / 11,11,12, -.889365D-08 / 1,12,12, 0.550661D-08 / 2,12,12, 0.132014D-07 / 3,12,12, 0.143140D-07 / 4,12,12, 0.306952D-08 / 6,12,12, -.116889D-07 / 7,12,12, 0.822748D-08 / 8,12,12, 0.954201D-08 / 9,12,12, -.471982D-07 / 10,12,12, -.423738D-07 / 11,12,12, -.291621D-08 / 12,12,12, 0.875137D-08 / 1, 1,13, 0.179701D-08 / 1, 2,13, 0.349843D-07 / 2, 2,13, 0.146530D-07 / 1, 3,13, 0.336599D-07 / 2, 3,13, 0.413067D-07 / 3, 3,13, 0.148838D-07 / 1, 4,13, 0.348840D-08 / 2, 4,13, 0.883316D-08 / 4, 4,13, -.417083D-08 / 1, 5,13, 0.129408D-08 / 2, 5,13, -.224239D-08 / 3, 5,13, 0.252106D-08 / 4, 5,13, -.235388D-08 / 1, 6,13, 0.131632D-08 / 2, 6,13, -.274189D-08 / 5, 6,13, 0.436865D-08 / 6, 6,13, -.178283D-08 / 1, 7,13, -.953545D-09 / 2, 7,13, -.527132D-08 / 3, 7,13, -.807010D-08 / 4, 7,13, -.373958D-08 / 5, 7,13, -.321552D-08 / 6, 7,13, -.135701D-07 / 7, 7,13, 0.207836D-08 / 1, 8,13, 0.172574D-08 / 2, 8,13, 0.318286D-08 / 3, 8,13, 0.187639D-07 / 4, 8,13, 0.555915D-08 / 5, 8,13, 0.315913D-08 / 6, 8,13, -.360898D-08 / 7, 8,13, 0.428333D-08 / 8, 8,13, -.767131D-08 / 2, 9,13, 0.115876D-07 / 3, 9,13, 0.758500D-09 / 4, 9,13, 0.402226D-08 / 5, 9,13, -.122927D-07 / 6, 9,13, 0.859553D-08 / 7, 9,13, 0.118968D-08 / 8, 9,13, -.239926D-07 / 9, 9,13, -.413970D-07 / 1,10,13, 0.172110D-08 / 2,10,13, -.223660D-08 / 3,10,13, 0.102597D-08 / 4,10,13, -.454891D-08 / 5,10,13, -.508094D-08 / 6,10,13, 0.682727D-09 / 7,10,13, -.181602D-07 / 8,10,13, 0.155799D-07 / 9,10,13, 0.549728D-07 / 10,10,13, -.353282D-08 / 1,11,13, -.839091D-08 / 2,11,13, -.212946D-07 / 3,11,13, -.186292D-07 / 4,11,13, 0.147416D-08 / 5,11,13, 0.234004D-08 / 6,11,13, 0.219182D-07 / 7,11,13, -.119039D-07 / 8,11,13, -.283426D-08 / 9,11,13, -.174596D-07 / 10,11,13, -.235632D-07 / 11,11,13, -.265605D-09 / 1,12,13, 0.575818D-08 / 2,12,13, 0.169914D-07 / 3,12,13, 0.168653D-07 / 4,12,13, 0.647698D-08 / 5,12,13, -.106974D-08 / 6,12,13, -.218976D-08 / 7,12,13, -.696128D-08 / 8,12,13, 0.100572D-07 / 9,12,13, -.406366D-07 / 10,12,13, 0.359877D-07 / 11,12,13, -.179056D-07 / 12,12,13, 0.132242D-07 / 1,13,13, -.451577D-08 / 2,13,13, -.100668D-07 / 3,13,13, -.168882D-07 / 5,13,13, -.704502D-09 / 6,13,13, -.159903D-07 / 7,13,13, 0.147628D-07 / 8,13,13, -.149579D-07 / 9,13,13, -.603888D-07 / 10,13,13, -.138723D-07 / 11,13,13, 0.307486D-07 / 12,13,13, 0.753322D-08 / 13,13,13, 0.895053D-08 / 1, 1,14, -.382482D-08 / 1, 2,14, -.310843D-07 / 2, 2,14, -.222007D-07 / 1, 3,14, -.289818D-07 / 2, 3,14, -.288050D-07 / 3, 3,14, -.216659D-07 / 1, 4,14, -.154906D-08 / 2, 4,14, 0.353641D-08 / 3, 4,14, -.926734D-08 / 4, 4,14, -.598729D-09 / 2, 5,14, -.546564D-09 / 3, 5,14, 0.103296D-08 / 4, 5,14, 0.767974D-09 / 5, 5,14, 0.572680D-09 / 1, 6,14, 0.480069D-08 / 3, 6,14, 0.217857D-08 / 4, 6,14, -.237003D-08 / 5, 6,14, 0.118492D-07 / 6, 6,14, 0.568732D-08 / 1, 7,14, 0.333827D-08 / 2, 7,14, 0.683472D-08 / 3, 7,14, 0.361029D-08 / 4, 7,14, 0.384523D-08 / 5, 7,14, -.962659D-08 / 6, 7,14, -.146532D-07 / 7, 7,14, 0.546208D-08 / 2, 8,14, -.192912D-07 / 3, 8,14, -.393243D-08 / 4, 8,14, 0.657085D-09 / 5, 8,14, -.411986D-08 / 6, 8,14, -.179412D-08 / 7, 8,14, -.222580D-08 / 8, 8,14, 0.339394D-08 / 1, 9,14, -.571037D-09 / 2, 9,14, 0.699812D-08 / 3, 9,14, -.180197D-08 / 4, 9,14, 0.200479D-08 / 5, 9,14, -.830024D-08 / 6, 9,14, 0.154646D-08 / 7, 9,14, 0.563295D-08 / 8, 9,14, -.455379D-08 / 9, 9,14, -.808241D-08 / 1,10,14, -.702801D-09 / 3,10,14, 0.318035D-08 / 4,10,14, -.884065D-08 / 5,10,14, 0.160556D-08 / 6,10,14, -.509874D-08 / 7,10,14, 0.557185D-08 / 8,10,14, 0.655927D-08 / 9,10,14, 0.977693D-08 / 10,10,14, 0.317466D-07 / 2,11,14, 0.143293D-07 / 3,11,14, 0.195544D-07 / 4,11,14, 0.121799D-08 / 6,11,14, 0.172858D-07 / 7,11,14, 0.955231D-08 / 8,11,14, 0.127055D-07 / 9,11,14, -.895381D-08 / 10,11,14, -.462865D-08 / 11,11,14, -.925522D-08 / 1,12,14, -.393198D-08 / 2,12,14, -.163453D-07 / 3,12,14, -.251478D-07 / 4,12,14, -.901260D-08 / 5,12,14, -.630613D-08 / 6,12,14, 0.791947D-08 / 7,12,14, 0.266598D-07 / 8,12,14, -.253437D-08 / 9,12,14, 0.192856D-07 / 11,12,14, -.206747D-07 / 12,12,14, 0.252537D-08 / 1,13,14, 0.221812D-08 / 2,13,14, 0.989954D-08 / 3,13,14, 0.132514D-07 / 4,13,14, -.825072D-08 / 5,13,14, -.954251D-08 / 6,13,14, -.293104D-07 / 7,13,14, -.261500D-08 / 8,13,14, 0.461656D-08 / 9,13,14, 0.401204D-07 / 10,13,14, 0.496991D-08 / 11,13,14, 0.129571D-07 / 12,13,14, -.385637D-07 / 13,13,14, -.342235D-07 / 2,14,14, 0.420523D-09 / 3,14,14, 0.703289D-09 / 4,14,14, -.780612D-08 / 5,14,14, -.630531D-08 / 6,14,14, -.303273D-07 / 7,14,14, 0.199903D-07 / 8,14,14, 0.396418D-08 / 9,14,14, -.384280D-07 / 10,14,14, -.618530D-08 / 11,14,14, 0.210884D-07 / 12,14,14, 0.247474D-07 / 13,14,14, 0.240384D-07 / 14,14,14, 0.232157D-08 / 2, 2,15, 0.848152D-09 / 1, 3,15, 0.118304D-08 / 2, 3,15, -.203067D-08 / 3, 3,15, 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/ 20,25, 7, 0.737304D-01 / 20,25, 8, -.759277D-01 / 20,25, 9, -.695720D-02 / 20,25,10, -.224900D-01 / 20,25,11, -.107568D+00 / 20,25,12, 0.377056D+00 / 20,25,13, -.287682D+00 / 20,25,14, 0.511531D-01 / 20,25,15, -.561594D+00 / 20,25,16, -.187651D+00 / 20,25,17, 0.204601D-01 / 20,25,18, -.444425D-01 / 20,25,19, -.268894D-02 / 21,25, 1, 0.478612D-01 / 21,25, 2, 0.110242D-01 / 21,25, 3, -.180069D-01 / 21,25, 4, 0.778088D-01 / 21,25, 5, -.330021D-02 / 21,25, 6, 0.112380D-01 / 21,25, 7, -.669280D-01 / 21,25, 9, -.397033D-02 / 21,25,10, -.343971D-01 / 21,25,11, 0.145315D-01 / 21,25,12, -.295555D+00 / 21,25,13, -.188269D+00 / 21,25,14, 0.160477D+00 / 21,25,15, 0.209580D+00 / 21,25,16, -.691680D+00 / 21,25,17, 0.962102D-01 / 21,25,18, -.161121D+00 / 21,25,19, -.129105D-02 / 21,25,20, 0.784054D-02 / 22,25, 1, -.881331D-01 / 22,25, 2, 0.308149D-01 / 22,25, 3, -.987802D-02 / 22,25, 4, -.156260D-01 / 22,25, 6, -.159760D+00 / 22,25, 7, -.924573D-01 / 22,25, 8, -.311081D+00 / 22,25, 9, 0.945007D-01 / 22,25,10, 0.455587D-01 / 22,25,11, 0.375176D+00 / 22,25,12, 0.379468D+00 / 22,25,13, -.285224D+00 / 22,25,14, -.800320D-01 / 22,25,15, 0.344626D+00 / 22,25,16, 0.770608D-02 / 22,25,17, 0.229855D-01 / 22,25,18, -.349527D-02 / 22,25,19, -.333823D-02 / 22,25,20, -.138267D-02 / 22,25,21, -.525789D-02 / 23,25, 1, 0.906888D-02 / 23,25, 2, -.356300D-02 / 23,25, 3, -.412419D-02 / 23,25, 4, 0.572105D-01 / 23,25, 5, 0.696345D-01 / 23,25, 6, -.393791D-01 / 23,25, 7, 0.269932D-01 / 23,25, 8, -.341095D-01 / 23,25, 9, 0.100043D-01 / 23,25,10, -.153420D+00 / 23,25,11, -.149728D+00 / 23,25,12, -.284134D+00 / 23,25,13, -.302388D+00 / 23,25,14, -.672029D+00 / 23,25,15, -.593325D-01 / 23,25,16, 0.472255D-01 / 23,25,17, 0.747248D-01 / 23,25,18, -.284159D-01 / 23,25,19, -.522336D-02 / 23,25,20, 0.457511D-02 / 23,25,22, 0.558287D-02 / 24,25, 1, 0.874391D-01 / 24,25, 2, 0.488073D+00 / 24,25, 3, 0.512274D+00 / 24,25, 4, 0.379221D-01 / 24,25, 5, -.555873D-02 / 24,25, 7, -.227929D-01 / 24,25, 8, 0.159016D-01 / 24,25, 9, 0.327564D-01 / 24,25,10, -.214828D-01 / 24,25,11, -.282276D-01 / 24,25,12, -.773094D-02 / 24,25,13, -.619816D-01 / 24,25,14, 0.419505D-01 / 24,25,15, -.703593D-02 / 24,25,16, 0.361610D-01 / 24,25,17, -.581660D-02 / 24,25,20, 0.137852D-02 / 24,25,21, 0.369100D-02 / 24,25,23, 0.188981D-02 / 2,25, 1, 0.910966D-01 / 3,25, 1, -.734665D-01 / 3,25, 2, -.377029D-02 / 4,25, 1, -.521444D-01 / 4,25, 2, 0.384597D-01 / 4,25, 3, -.446475D-01 / 5,25, 2, -.118359D-01 / 5,25, 4, -.875715D-01 / 6,25, 1, 0.135232D+00 / 6,25, 2, 0.187691D+00 / 6,25, 3, -.122140D+00 / 6,25, 4, -.528213D+00 / 6,25, 5, -.416898D-01 / 7,25, 1, 0.912299D-01 / 7,25, 2, 0.168081D+00 / 7,25, 3, -.223795D+00 / 7,25, 4, 0.384647D+00 / 7,25, 5, 0.425829D-01 / 7,25, 6, 0.306496D-01 / 8,25, 1, -.950380D-01 / 8,25, 2, 0.474873D+00 / 8,25, 3, -.450685D+00 / 8,25, 4, 0.301990D-01 / 8,25, 5, 0.912433D-02 / 8,25, 6, -.174822D+00 / 8,25, 7, -.200184D+00 / 9,25, 1, -.788839D-02 / 9,25, 2, 0.964238D-01 / 9,25, 3, -.816698D-01 / 9,25, 4, 0.420127D+00 / 9,25, 5, -.122985D+00 / 9,25, 6, 0.408903D+00 / 9,25, 7, -.314020D+00 / 9,25, 8, -.152020D+00 / 10,25, 1, -.365617D-01 / 10,25, 2, 0.543278D-01 / 10,25, 3, -.107432D+00 / 10,25, 4, 0.453352D+00 / 10,25, 5, 0.430373D+00 / 10,25, 6, -.226917D+00 / 10,25, 7, 0.220758D+00 / 10,25, 8, -.151248D-01 / 10,25, 9, -.432723D+00 / 11,25, 1, 0.906184D-01 / 11,25, 2, 0.269873D+00 / 11,25, 3, -.185333D+00 / 11,25, 4, -.170935D+00 / 11,25, 5, -.304499D-01 / 11,25, 6, 0.787910D-01 / 11,25, 7, 0.175780D+00 / 11,25, 8, -.421101D-01 / 11,25, 9, 0.102279D+00 / 11,25,10, -.603071D-01 / 12,25, 1, 0.843515D-01 / 12,25, 2, 0.292639D-01 / 12,25, 3, -.495127D-01 / 12,25, 4, -.358177D-01 / 12,25, 5, -.582611D-01 / 12,25, 6, 0.428637D+00 / 12,25, 7, 0.357640D+00 / 12,25, 8, -.300598D+00 / 12,25, 9, 0.719524D-01 / 12,25,10, 0.143972D+00 / 12,25,11, -.286326D-01 / 13,25, 1, -.505296D-01 / 13,25, 2, -.137720D+00 / 13,25, 3, 0.558566D-01 / 13,25, 4, -.177029D-01 / 13,25, 5, -.123183D+00 / 13,25, 6, -.745615D-02 / 13,25, 7, -.428084D+00 / 13,25, 8, 0.126989D+00 / 13,25, 9, 0.498903D-01 / 13,25,10, 0.213445D+00 / 13,25,11, -.347008D-01 / 13,25,12, -.328278D-01 / 14,25, 1, -.621372D-02 / 14,25, 2, -.321298D-01 / 14,25, 3, 0.691586D-01 / 14,25, 4, -.488233D-02 / 14,25, 5, 0.435878D-01 / 14,25, 6, 0.157719D-01 / 14,25, 7, -.525634D-01 / 14,25, 8, 0.115644D-01 / 14,25, 9, 0.508139D-01 / 14,25,10, -.210107D+00 / 14,25,11, 0.311380D-01 / 14,25,12, 0.268841D-01 / 14,25,13, 0.969220D-01 / 15,25, 1, -.860776D-01 / 15,25, 2, -.431579D-01 / 15,25, 3, 0.838315D-01 / 15,25, 4, 0.348837D-01 / 15,25, 5, -.132862D-01 / 15,25, 6, 0.145905D+00 / 15,25, 7, 0.484880D-01 / 15,25, 8, 0.296348D+00 / 15,25, 9, -.101775D+00 / 15,25,10, -.513239D-01 / 15,25,11, -.541048D+00 / 15,25,12, 0.248651D+00 / 15,25,13, -.825889D-01 / 15,25,14, 0.334737D-01 / 16,25, 1, 0.468358D-02 / 16,25, 2, 0.161581D-01 / 16,25, 3, 0.268203D-01 / 16,25, 4, -.138182D-01 / 16,25, 5, 0.108326D-01 / 16,25, 6, -.500834D-01 / 16,25, 7, 0.602789D-01 / 16,25, 8, -.143478D-01 / 16,25, 9, -.114479D+00 / 16,25,10, -.288480D+00 / 16,25,11, 0.383124D-01 / 16,25,12, -.227597D-01 / 16,25,13, -.231043D-01 / 16,25,14, -.997239D-01 / 16,25,15, -.608235D-02 / 17,25, 1, -.119206D-02 / 17,25, 2, -.292078D-02 / 17,25, 3, -.790549D-02 / 17,25, 4, 0.429004D-01 / 17,25, 5, 0.518519D-01 / 17,25, 6, -.229952D-01 / 17,25, 7, 0.380469D-01 / 17,25, 8, -.197077D-01 / 17,25, 9, 0.979150D-01 / 17,25,10, -.105183D+00 / 17,25,11, -.133149D+00 / 17,25,12, -.163680D+00 / 17,25,13, -.194502D+00 / 17,25,14, -.678081D+00 / 17,25,15, -.490953D-01 / 17,25,16, 0.226964D+00 / 18,25, 1, -.252012D-02 / 18,25, 2, -.116227D-01 / 18,25, 3, 0.210739D-01 / 18,25, 4, -.115060D+00 / 18,25, 5, -.344251D-01 / 18,25, 6, -.119168D-02 / 18,25, 7, 0.262165D-01 / 18,25, 8, 0.329350D-01 / 18,25, 9, 0.137181D-01 / 18,25,10, 0.579030D-01 / 18,25,11, 0.554754D-01 / 18,25,12, 0.250383D+00 / 18,25,13, 0.358243D+00 / 18,25,14, 0.276055D-01 / 18,25,15, -.275416D-01 / 18,25,16, 0.647599D+00 / 18,25,17, -.136051D+00 / 19,25, 1, 0.469875D-01 / 19,25, 2, -.130034D+00 / 19,25, 3, 0.111974D+00 / 19,25, 4, 0.133247D-01 / 19,25, 5, -.905143D-02 / 19,25, 6, -.182796D+00 / 19,25, 7, -.803406D-01 / 19,25, 8, -.294138D+00 / 19,25,10, -.176533D-02 / 19,25,11, -.208609D+00 / 19,25,12, -.297916D-01 / 19,25,13, 0.788337D-01 / 19,25,14, 0.450247D-01 / 19,25,15, -.158376D-01 / 19,25,16, -.106996D-02 / 19,25,17, 0.100321D-02 / 19,25,18, -.301532D-02 / 20,25, 1, -.336482D-01 / 20,25, 2, 0.988419D-02 / 20,25, 3, -.178878D-01 / 20,25, 4, 0.629768D-01 / 20,25, 5, 0.996082D-02 / 20,25, 6, 0.335585D-01 / 20,25, 7, 0.876060D-02 / 20,25, 8, -.486575D-01 / 20,25, 9, -.759520D-02 / 20,25,10, -.380190D-01 / 20,25,11, -.417976D-01 / 20,25,12, -.276380D-01 / 20,25,13, -.271204D+00 / 20,25,14, 0.815372D-01 / 20,25,15, -.159949D+00 / 20,25,16, -.492694D+00 / 20,25,17, 0.952267D-01 / 20,25,18, -.149109D-01 / 20,25,19, -.179686D-02 / 21,25, 1, -.666046D-01 / 21,25, 2, 0.205725D-02 / 21,25, 3, -.106830D-01 / 21,25, 4, -.207872D-01 / 21,25, 6, 0.547389D-01 / 21,25, 7, 0.936663D-01 / 21,25, 8, -.641395D-01 / 21,25, 9, 0.229849D-02 / 21,25,10, 0.244455D-02 / 21,25,11, -.376622D-01 / 21,25,12, 0.246129D+00 / 21,25,13, -.620083D-01 / 21,25,14, -.214286D-02 / 21,25,15, -.428823D+00 / 21,25,16, 0.943128D-01 / 21,25,17, -.288587D-01 / 21,25,18, -.125171D-01 / 21,25,19, -.104199D-02 / 22,25, 1, -.883758D-02 / 22,25, 2, -.120796D-02 / 22,25, 3, -.140893D-02 / 22,25, 4, 0.338420D-01 / 22,25, 5, 0.486807D-01 / 22,25, 6, -.521860D-01 / 22,25, 7, 0.136297D-01 / 22,25, 8, -.650591D-01 / 22,25, 9, 0.246812D-01 / 22,25,10, -.103086D+00 / 22,25,11, -.500588D-01 / 22,25,12, -.128654D+00 / 22,25,13, -.243510D+00 / 22,25,14, -.501807D+00 / 22,25,15, -.179321D-02 / 22,25,16, 0.647536D-01 / 22,25,17, -.549865D-01 / 22,25,18, 0.134106D-01 / 22,25,19, -.221986D-02 / 22,25,20, -.127838D-02 / 23,25, 1, -.594058D-01 / 23,25, 2, 0.139744D-01 / 23,25, 3, 0.877341D-02 / 23,25, 4, -.548630D-02 / 23,25, 6, -.518497D-01 / 23,25, 7, 0.802358D-02 / 23,25, 8, -.242913D+00 / 23,25, 9, 0.617593D-01 / 23,25,10, 0.318376D-01 / 23,25,11, 0.224805D+00 / 23,25,12, 0.304545D+00 / 23,25,13, -.204373D+00 / 23,25,14, -.388208D-01 / 23,25,15, 0.229316D+00 / 23,25,16, 0.801594D-02 / 23,25,17, 0.263958D-01 / 23,25,18, -.545077D-02 / 23,25,19, -.260487D-02 / 24,25, 1, 0.978211D-02 / 24,25, 2, 0.563743D-01 / 24,25, 3, 0.269208D-02 / 24,25, 4, 0.145932D+00 / 24,25, 5, 0.136545D+00 / 24,25, 6, -.103150D+00 / 24,25, 7, 0.870041D-01 / 24,25, 8, 0.187792D-01 / 24,25, 9, -.392060D+00 / 24,25,10, 0.207371D+00 / 24,25,11, 0.744300D-01 / 24,25,12, 0.313447D+00 / 24,25,13, 0.542285D+00 / 24,25,14, -.436556D+00 / 24,25,15, 0.189954D-02 / 24,25,16, -.373658D+00 / 24,25,17, 0.585062D-01 / 24,25,18, 0.302899D-02 / 24,25,20, -.400804D-02 / 24,25,21, 0.201813D-02 / 24,25,22, 0.197966D-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) 0.86601 0.96011 0.95312 0.10867 -0.10046 1.79342 Q( 2) 0.15825 -0.01828 0.19474 -0.18202 -1.13787 -0.03657 Q( 3) -2.78336 0.16644 -1.89635 0.01955 -0.09314 -0.95131 Q( 4) -0.90035 0.06501 -0.82939 0.25964 1.48134 -0.13692 Q( 5) 3.02435 -0.23318 2.16630 0.04748 0.51800 1.17754 Q( 6) 2.68982 0.00005 2.10156 -0.00290 1.11389 0.58676 Q( 7) 0.03167 0.41637 0.92071 0.01915 0.16086 -1.49184 Q( 8) 0.04391 0.37621 1.51396 -0.04900 0.15145 -1.75474 Q( 9) -1.08259 1.11360 0.10916 0.00351 0.11260 -1.55650 Q( 10) -0.08574 0.22098 -0.16078 -3.07076 1.28105 0.17810 Q( 11) -2.11241 -1.05244 1.96723 0.43055 0.22313 0.19251 Q( 12) 2.48390 0.81435 -1.48360 0.50072 -0.51378 1.03710 Q( 13) 1.29381 0.58678 -0.85967 0.13693 0.80864 0.67106 Q( 14) -0.79850 0.81595 -0.22449 -2.39104 -1.90236 -1.80850 Q( 15) 0.77602 -4.58246 4.38529 -0.46558 -0.20567 4.94074 Q( 16) 4.86708 2.69764 4.07043 -0.05742 -0.58171 8.77128 Q( 17) -0.13586 1.84223 0.36294 -0.83601 0.15534 -0.11887 Q( 18) -1.94607 2.85391 -2.91494 0.31237 0.40133 -4.79055 Q( 19) 2.09483 -2.37982 3.37150 -0.55313 0.09527 5.08694 Q( 20) -0.64275 0.80140 26.15445 0.01841 0.09626 25.63072 Q( 21) 1.16659 -0.91426 -7.98466 0.04376 -0.51497 -7.48178 Q( 22) -0.33008 -0.01292 3.35278 0.57056 -0.67478 1.88679 Q( 23) 0.19590 0.16632 -3.21385 -0.75728 1.09453 -1.39885 Q( 24) -0.00439 -0.06758 0.04885 0.04886 0.03947 0.19831 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00136 0.00002 0.00002 Q( 2) 0.00017 -0.00001 -0.00000 Q( 3) 0.00108 0.00000 -0.00000 Q( 4) 0.00065 -0.00004 -0.00003 Q( 5) 0.00152 -0.00005 -0.00004 Q( 6) 0.00234 -0.00000 -0.00000 Q( 7) 0.00234 -0.00001 -0.00013 Q( 8) 0.00193 0.00000 -0.00006 Q( 9) -0.00011 0.00005 0.00021 Q( 10) 0.00131 0.00000 -0.00004 Q( 11) 0.00053 0.00004 0.00009 Q( 12) -0.00085 0.00004 0.00006 Q( 13) 0.00097 0.00005 0.00003 Q( 14) -0.00255 0.00005 0.00009 Q( 15) 0.00178 0.00026 0.00008 Q( 16) 0.00584 0.00017 0.00031 Q( 17) 0.00083 0.00009 0.00007 Q( 18) 0.00049 0.00019 0.00021 Q( 19) 0.00055 0.00019 0.00020 Q( 20) -0.00222 0.00009 0.00010 Q( 21) -0.02063 -0.00001 0.00005 Q( 22) 0.00146 0.00010 0.00007 Q( 23) 0.00411 0.00008 0.00006 Q( 24) 0.02080 -0.00000 -0.00012 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 40.83544 0.47691 0.68538 Q( 2) 5.04603 -0.23896 -0.13187 Q( 3) 32.50432 0.00371 -0.12163 Q( 4) 19.51588 -1.10610 -0.97371 Q( 5) 45.63553 -1.45492 -1.25528 Q( 6) 70.03303 -0.06729 -0.12245 Q( 7) 70.02792 -0.42349 -4.00957 Q( 8) 57.72476 0.01062 -1.82365 Q( 9) -3.38982 1.54465 6.42237 Q( 10) 39.16384 0.13210 -1.15820 Q( 11) 15.74321 1.31442 2.55601 Q( 12) -25.41950 1.33907 1.70613 Q( 13) 29.09164 1.37659 1.01415 Q( 14) -76.49473 1.63746 2.80311 Q( 15) 53.35580 7.69518 2.45522 Q( 16) 175.14136 5.22506 9.39995 Q( 17) 24.95829 2.57780 2.04202 Q( 18) 14.73550 5.80466 6.37152 Q( 19) 16.52918 5.72606 5.95969 Q( 20) -66.48742 2.81135 3.11646 Q( 21) -618.49194 -0.33450 1.53038 Q( 22) 43.76450 3.04976 2.21615 Q( 23) 123.08509 2.29230 1.84812 Q( 24) 623.49384 -0.13629 -3.51264 ================================================== 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 -0.1284923919D-04 -0.3852105000D+00 TauP bbaa 0.1354579414D-06 0.4060926921D-02 TauP bbbb -0.5930844232D-07 -0.1778022370D-02 TauP ccaa 0.1389312436D-06 0.4165053902D-02 TauP ccbb -0.5199315818D-07 -0.1558715669D-02 TauP cccc -0.4540723328D-07 -0.1361274608D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9919228079 | [2B-A-C]/[A-C] Delta : 0.0040385960 | [B-C]/[A-C] Sigma : 494.2109586057 | [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 : 0.1308945945D-07 0.3924121223D-03 DELTA K : 0.3294087723D-05 0.9875426554D-01 DELTA JK : -0.9486738506D-07 -0.2844052655D-02 delta J : 0.8688255650D-09 0.2604673517D-04 delta K : 0.2209392038D-07 0.6623590696D-03 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 0.908197649 0.908197648 27227.08054 b 0.079371567 0.079371612 2379.50107 c 0.076010700 0.076010655 2278.74211 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1306666697D-07 0.3917288210D-03 DJK -0.9473063020D-07 -0.2839952848D-02 DK 0.3293973761D-05 0.9875084904D-01 dJ 0.8688255650D-09 0.2604673517D-04 R5 0.2173313946D-09 0.6515431298D-05 R6 -0.1139623817D-10 -0.3416506253D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.1306710673D-07 0.3917420045D-03 D JK : -0.9473326873D-07 -0.2840031949D-02 D K : 0.3293975960D-05 0.9875091495D-01 d 1 : -0.8688255650D-09 -0.2604673517D-04 d 2 : -0.1117636102D-10 -0.3350588742D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.908197649 0.908197649 27227.08054 b 0.079371567 0.079371568 2379.49974 c 0.076010700 0.076010699 2278.74343 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1482711058D-07 0.4445055926D-03 DJK -0.9738319186D-07 -0.2919474646D-02 DK 0.3294865879D-05 0.9877759406D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.1306666697D-07 0.3917288210D-03 DJK -0.9473063020D-07 -0.2839952848D-02 DK 0.3293973761D-05 0.9875084904D-01 dJ 0.8688255650D-09 0.2604673517D-04 R5 0.2173313946D-09 0.6515431298D-05 R6 -0.1139623817D-10 -0.3416506253D-06 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.9081976 A00= 0.8963544 A0= 0.8963544 Be= 0.0793716 B00= 0.0787168 B0= 0.0787168 Ce= 0.0760107 C00= 0.0753933 C0= 0.0753933 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 27227.081 A00= 26872.030 A0= 26872.030 Be= 2379.500 B00= 2359.872 B0= 2359.872 Ce= 2278.743 C00= 2260.235 C0= 2260.235 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.5530653217D-11 0.1658048122D+00 Phi aab -0.1507782628D-11 -0.4520218602D-01 Phi aac -0.1566111658D-11 -0.4695084636D-01 Phi abb -0.5439916765D-13 -0.1630846018D-02 Phi abc -0.8772314833D-13 -0.2629873826D-02 Phi acc -0.2002479264D-14 -0.6003281805D-04 Phi bbb 0.4111893379D-14 0.1232714623D-03 Phi bbc 0.4082779487D-14 0.1223986498D-03 Phi bcc 0.2975087913D-14 0.8919089183D-04 Phi ccc 0.1362663200D-14 0.4085161501D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9919228079 | [2B-A-C]/[A-C] Delta : 0.0040385960 | [B-C]/[A-C] Sigma : 494.2109586057 | [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 : 0.2737278289D-14 0.8206153865D-04 Phi K : 0.8709449316D-11 0.2611027218D+00 Phi JK : 0.7206336340D-15 0.2160405285D-04 Phi KJ : -0.3182254011D-11 -0.9540157518D-01 phi j : 0.6873075447D-15 0.2060496182D-04 phi k : 0.2419282830D-10 0.7252827461D+00 phi jk : 0.8906949994D-13 0.2670236432D-02 rho : 0.2198771504D-12 mu : 0.6029132744D-16 nu : 0.9889299378D-18 lambda : -0.2837391216D-16 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.2621406268D-14 0.7858778285D-04 H K : 0.8537300410D-11 0.2559418275D+00 H JK : -0.7236223679D-13 -0.2169365283D-02 H KJ : -0.2936906362D-11 -0.8804623772D-01 h 1 : 0.6779772549D-15 0.2032524677D-04 h 2 : 0.5793601064D-16 0.1736877904D-05 h 3 : 0.9330289814D-17 0.2797150517D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015687 0.015687 0.066886 2 0.019312 0.019312 0.101368 3 0.019626 0.019626 0.104694 4 0.019857 0.019857 0.107169 5 0.020125 0.020125 0.110079 6 0.022613 0.022613 0.138974 7 0.039629 0.039681 0.426829 8 0.040670 0.040735 0.449562 9 0.041846 0.041927 0.475934 10 0.045967 0.046132 0.574275 11 0.046703 0.046889 0.592824 12 0.048902 0.049160 0.649972 13 0.049739 0.050029 0.672409 14 0.054902 0.055458 0.819258 15 0.058169 0.058963 0.919659 16 0.059747 0.060678 0.970204 17 0.068471 0.070467 1.274220 18 0.078718 0.082748 1.684153 19 0.083813 0.089218 1.909229 20 0.157239 0.216084 6.719823 21 0.244893 0.460204 16.300058 22 0.284023 0.602967 21.925269 23 0.294461 0.644592 23.566320 24 0.497844 1.754479 67.363382 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.063393 -0.159783 2 0.000191 -0.000829 3 -0.015898 -0.011775 4 -0.005705 -0.001396 5 0.019001 0.002288 6 -0.030143 -0.095518 7 -0.006058 -0.008494 8 -0.005875 -0.009529 9 0.009669 0.038474 10 -0.001081 -0.002110 11 0.019015 0.043174 12 -0.008330 -0.023521 13 -0.006875 -0.016986 14 -0.015335 -0.018597 15 0.002024 -0.048491 16 0.063504 0.073042 17 -0.013198 -0.019434 18 -0.023909 -0.017804 19 0.025241 0.027541 20 0.100984 0.103517 21 -0.014133 -0.014783 22 0.013686 0.015327 23 -0.031788 -0.055450 24 0.027961 0.044722 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040000 0.046464 Y(1) (Angs) 0.040410 0.048542 Z(1) (Angs) 0.052826 0.092015 X(2) (Angs) 0.036740 0.038053 Y(2) (Angs) 0.048569 0.061967 Z(2) (Angs) 0.055099 0.096295 X(3) (Angs) 0.027656 0.033318 Y(3) (Angs) 0.017201 0.023284 Z(3) (Angs) 0.020137 0.036408 X(4) (Angs) 0.170216 0.217042 Y(4) (Angs) 0.226839 0.329993 Z(4) (Angs) 0.137942 0.192400 X(5) (Angs) 0.124041 0.132823 Y(5) (Angs) 0.117654 0.131135 Z(5) (Angs) 0.107233 0.149935 X(6) (Angs) 0.124394 0.133195 Y(6) (Angs) 0.114579 0.124370 Z(6) (Angs) 0.110493 0.153415 X(7) (Angs) 0.039185 0.044543 Y(7) (Angs) 0.030035 0.039184 Z(7) (Angs) 0.051514 0.094807 X(8) (Angs) 0.098653 0.102801 Y(8) (Angs) 0.111935 0.127589 Z(8) (Angs) 0.271819 0.398958 X(9) (Angs) 0.127194 0.151154 Y(9) (Angs) 0.118234 0.141537 Z(9) (Angs) 0.113346 0.169388 X(10) (Angs) 0.127293 0.153000 Y(10) (Angs) 0.112254 0.129262 Z(10) (Angs) 0.119863 0.179747 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.072186 1.077429 1.081011 Y(1) (Angs) -0.506015 -0.507924 -0.505795 Z(1) (Angs) -0.030006 -0.028559 -0.027250 X(2) (Angs) 0.019315 0.018508 0.017449 Y(2) (Angs) 0.584681 0.589549 0.589658 Z(2) (Angs) 0.044705 0.047118 0.048069 X(3) (Angs) -1.694534 -1.701240 -1.701293 Y(3) (Angs) -0.065026 -0.066218 -0.066643 Z(3) (Angs) -0.043203 -0.043642 -0.043207 X(4) (Angs) -1.695555 -1.714716 -1.721672 Y(4) (Angs) -0.688954 -0.676634 -0.655210 Z(4) (Angs) 1.147500 1.135793 1.108137 X(5) (Angs) 0.143641 0.142559 0.137839 Y(5) (Angs) 1.182050 1.188876 1.185250 Z(5) (Angs) 0.947032 0.955922 0.957311 X(6) (Angs) 0.113965 0.115127 0.115044 Y(6) (Angs) 1.253032 1.264918 1.266696 Z(6) (Angs) -0.811984 -0.812072 -0.806895 X(7) (Angs) 2.347371 2.358056 2.357279 Y(7) (Angs) 0.137566 0.134493 0.128826 Z(7) (Angs) 0.007451 0.005441 0.004085 X(8) (Angs) 3.037844 3.038083 3.016810 Y(8) (Angs) -0.529064 -0.492881 -0.443204 Z(8) (Angs) -0.068634 -0.071518 -0.074391 X(9) (Angs) 0.945512 0.948986 0.957236 Y(9) (Angs) -1.080305 -1.090234 -1.088615 Z(9) (Angs) -0.953804 -0.955494 -0.947184 X(10) (Angs) 0.960908 0.966636 0.975394 Y(10) (Angs) -1.193810 -1.199762 -1.193831 Z(10) (Angs) 0.817158 0.824527 0.821002 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.517807 0.000000 3 S 2.801675 1.834972 0.000000 4 H 3.013366 2.403972 1.344270 0.000000 5 H 2.160176 1.089266 2.432005 2.631251 0.000000 6 H 2.150331 1.090673 2.366214 3.299280 1.760698 7 O 1.428879 2.370895 4.047295 4.281132 2.613462 8 H 1.966173 3.219440 4.755142 4.889746 3.512250 9 H 1.095106 2.151056 2.971502 3.397627 3.061768 10 H 1.096873 2.155531 3.010937 2.724115 2.515850 6 7 8 9 10 6 H 0.000000 7 O 2.627516 0.000000 8 H 3.503927 0.962776 0.000000 9 H 2.481138 2.091036 2.337787 0.000000 10 H 3.059159 2.085777 2.353759 1.774662 0.000000 Interatomic angles: C1-C2-S3=113.0228 C1-C2-H4= 97.8568 C1-S3-H4= 85.6138 C2-S3-H4= 97.0429 C1-C2-H5=110.8358 C1-H5-S3= 74.9312 S3-C2-H5=109.9052 C1-H5-H4= 77.2469 H4-C2-H5= 89.5394 H4-S3-H5= 82.9878 C1-C2-H6=109.9676 C1-H6-S3= 76.5121 S3-C2-H6=105.0934 H4-C1-H6= 77.4361 H4-C2-H6=138.3215 H4-S3-H6=123.1549 C1-H6-H5= 66.1842 H5-C2-H6=107.7402 S3-H6-H5= 70.4783 H4-H5-H6= 95.3362 C2-C1-O7=107.1042 S3-C1-O7=144.1478 S3-C2-O7=148.1671 H4-C1-O7=146.803 H4-C2-O7=127.4273 H5-C1-O7= 91.1336 H5-C2-O7= 90.25 S3-H5-O7=106.6194 H4-H5-O7=109.4269 H6-C1-O7= 92.2217 H6-C2-O7= 91.0318 S3-H6-O7=108.1712 H6-H5-O7= 70.8011 C2-C1-H8=134.6592 S3-C1-H8=171.5007 H4-C1-H8=157.7005 H5-C1-H8=116.6014 H6-C1-H8=116.6118 C1-O7-H8=109.0317 C2-O7-H8=146.7232 H5-O7-H8=155.487 H6-O7-H8=151.51 C2-C1-H9=109.7628 S3-C1-H9= 87.9564 S3-C2-H9= 96.0765 H4-C1-H9=101.0434 H4-C2-H9= 96.3159 H4-S3-H9= 96.5188 H5-C1-H9=137.8699 H5-C2-H9=139.4532 H5-S3-H9= 68.1893 H6-C1-H9= 94.0528 H6-C2-H9= 94.1485 S3-H6-H9= 75.5742 H5-H6-H9= 90.776 O7-C1-H9=111.1952 C2-H9-O7= 67.9422 S3-H9-O7=104.8187 H5-O7-H9= 80.371 H6-H9-O7= 69.5543 H8-C1-H9= 95.3317 C2-H9-H8= 91.5526 S3-H9-H8=126.768 H6-H9-H8= 93.2427 H8-O7-H9= 92.3611 C2-C1-H10=110.0115 S3-C1-H10= 90.1233 S3-C2-H10= 97.6443 C1-H10-H4= 94.3805 H4-C2-H10= 73.1471 S3-H4-H10= 88.7316 H5-C1-H10= 95.5706 H5-C2-H10= 96.0716 S3-H5-H10= 74.9457 H4-H5-H10= 63.8637 H6-C1-H10=138.47 H6-C2-H10=138.5186 H6-S3-H10= 68.1367 H6-H5-H10= 89.5401 O7-C1-H10=110.6539 C2-H10-O7= 67.9505 S3-H10-O7=103.6513 H4-H10-O7=125.2393 H5-H10-O7= 68.4803 H6-O7-H10= 80.0397 H8-C1-H10= 96.2719 C2-H10-H8= 91.0068 S3-H10-H8=124.3882 H4-H10-H8=148.6245 H5-H10-H8= 92.256 H8-O7-H10= 93.7514 H9-C1-H10=108.1169 C2-H9-H10= 65.7961 S3-H9-H10= 73.9638 H4-H10-H9= 95.7795 H5-H10-H9= 89.3294 H6-H9-H10= 90.3447 O7-H10-H9= 65.0104 H8-H9-H10= 68.2517 Dihedral angles: H4-S3-C2-C1= 68.33 H5-C2-S3-C1=-124.4 H5-C2-H4-C1=-110.98 H4-S3-H5-C1= 90.39 H5-C2-S3-H4= -56.07 H6-C2-S3-C1= 119.93 H6-C2-H4-C1= 132.33 H4-S3-H6-C1= 45.18 H6-C2-S3-H4=-171.75 H6-C2-H5-C1=-120.36 H5-H6-S3-C1= -69.17 H6-C2-H5-S3= 113.99 H4-H5-H6-C1= -73.39 H6-C2-H5-H4= 141.41 H5-H6-S3-H4= -24. O7-C1-C2-S3= 178.25 O7-C1-C2-H4=-150.37 O7-C1-S3-H4=-115.18 O7-C2-S3-H4= 70.23 O7-C1-C2-H5= -57.86 O7-C1-H5-S3= 162.61 O7-C2-H5-S3=-154.84 O7-C1-H5-H4=-166.06 O7-C2-H5-H4=-127.43 O7-H5-S3-H4= 100.21 O7-C1-C2-H6= 61.16 O7-C1-H6-S3=-163.89 O7-C2-H6-S3= 152.24 O7-H6-S3-H4= 36.04 O7-C1-H6-H5= -89.53 O7-C2-H6-H5= -90.59 O7-H5-H6-S3= 118.8 H8-C1-C2-S3= 177.02 H8-C1-C2-H4=-151.61 H8-C1-S3-H4=-126.84 H8-C1-C2-H5= -59.1 H8-C1-H5-S3= 173.61 H8-C1-H5-H4=-155.07 H8-C1-C2-H6= 59.92 H8-C1-H6-S3=-177.29 H8-C1-H6-H5=-102.94 H8-O7-C1-C2=-178.1 H8-O7-C1-S3=-176.3 H8-O7-C2-S3= 0.23 H8-O7-C1-H4= 136.38 H8-O7-C2-H4= 41.35 H8-O7-C1-H5= 158.38 H8-O7-C2-H5= 130.96 H8-O7-H5-S3= -74.63 H8-O7-H5-H4= -42.68 H8-O7-C1-H6=-153.4 H8-O7-C2-H6=-121.29 H8-O7-H6-S3= 79.06 H8-O7-H5-H6=-131.62 H9-C1-C2-S3= 57.42 H9-C1-C2-H4= 88.8 H9-C1-S3-H4= 120.18 H9-C2-S3-H4= 92.28 H9-C1-C2-H5=-178.69 H9-C1-H5-S3= 38.49 H9-C2-H5-S3=-126.62 H9-C1-H5-H4= 69.81 H9-C2-H5-H4= -99.2 H9-S3-H5-H4= -99.93 H9-C1-C2-H6= -59.67 H9-C1-H6-S3= 84.68 H9-C2-H6-S3= 97.44 H9-H6-S3-H4= 72.09 H9-C1-H6-H5= 159.03 H9-C2-H6-H5=-145.4 H9-H6-H5-S3= -74.39 H9-H6-H5-H4= -64.32 H9-C1-O7-C2= 119.92 O7-H9-C2-S3=-165.98 O7-H9-C2-H4=-132.07 O7-H9-S3-H4= -80.08 H9-C1-O7-H5= 143.44 O7-H9-C2-H5= -35.36 H9-O7-H5-S3= -0.37 H9-O7-H5-H4= 31.58 H9-C1-O7-H6= 95.22 O7-H9-C2-H6= 88.34 O7-H9-H6-S3=-131.43 O7-H9-H6-H5= -61.83 H8-H9-C2-S3=-160.1 H8-H9-C2-H4=-126.19 H8-H9-S3-H4= -68.38 H8-H9-C2-H5= -29.48 H8-H9-S3-H5= 11.36 H8-H9-C2-H6= 94.22 H8-H9-H6-S3=-136.94 H8-H9-H6-H5= -67.34 H9-C1-O7-H8= -58.18 H8-O7-H9-C2= 165.59 H8-O7-H9-S3= 156.74 H8-O7-H9-H6=-166.52 H10-C1-C2-S3= -61.43 H10-C1-C2-H4= -30.05 S3-H4-H10-C1= 12.41 H10-C2-S3-H4= 43.26 H10-C1-C2-H5= 62.46 H10-C1-H5-S3= -86.51 H10-C2-H5-S3=-100.42 H10-C1-H5-H4= -55.19 H10-C2-H5-H4= -73. H10-H5-S3-H4= 63.74 H10-C1-C2-H6=-178.52 H10-C1-H6-S3= -38.7 H10-C2-H6-S3= 120.87 H6-C1-H10-H4= 24.98 H10-H4-S3-H6= -36.89 H10-C1-H6-H5= 35.65 H10-C2-H6-H5=-121.97 H10-H5-H6-S3= 73.75 H10-C1-O7-C2=-119.91 O7-H10-C2-S3= 162.94 O7-C1-H10-H4= 144.2 O7-H10-C2-H4=-173.65 O7-H10-H4-S3= 39.74 H10-C1-O7-H5= -96.39 O7-H10-C2-H5= -85.98 O7-H10-H5-S3= 129.91 O7-H10-H5-H4= 160.34 H10-C1-O7-H6=-144.61 O7-H10-C2-H6= 39.68 H10-O7-H6-S3= -0.31 H6-O7-H10-H4= -16.84 O7-H10-H5-H6= 64.17 H8-H10-C2-S3= 155.79 H8-C1-H10-H4= 168.47 H8-H10-C2-H4= 179.2 H8-H10-H4-S3= 31. H8-H10-C2-H5= -93.13 H8-H10-H5-S3= 133.87 H8-H10-H5-H4= 164.31 H8-H10-C2-H6= 32.53 H8-H10-S3-H6= -13.83 H8-H10-H5-H6= 68.13 H10-C1-O7-H8= 61.99 H8-O7-H10-C2=-162.24 H8-O7-H10-S3=-151.73 H8-O7-H10-H4=-168.81 H8-O7-H10-H5= 170.26 H10-C1-H9-C2= 120.01 H10-C1-H9-S3= 89.46 H10-H9-C2-S3= -94.85 H9-C1-H10-H4= -93.81 H10-H9-C2-H4= -60.94 H9-H10-H4-S3= -23.62 H10-H9-C2-H5= 35.78 H9-H10-H5-S3= 66.62 H9-H10-H5-H4= 97.06 H10-C1-H9-H6= 144.37 H10-H9-C2-H6= 159.47 H10-H9-H6-S3= -68.7 H6-H9-H10-H4= 59.25 H10-H9-H6-H5= 0.9 H10-C1-H9-O7=-121.66 O7-H10-H9-C2= -75.94 O7-H10-H9-S3=-115.48 H9-H10-O7-H5= 99.78 O7-H10-H9-H6= -67.09 H10-C1-H9-H8= -98.39 H8-H9-H10-H4= 152.61 H8-H9-H10-H5= 92.73 H9-H10-O7-H8= -89.95 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.526922 0.000000 3 S 2.813599 1.842770 0.000000 4 H 3.029893 2.406761 1.328102 0.000000 5 H 2.173089 1.095677 2.444174 2.638551 0.000000 6 H 2.163999 1.097117 2.379411 3.303351 1.769841 7 O 1.433129 2.383757 4.064551 4.303846 2.631266 8 H 1.961182 3.209916 4.758572 4.907185 3.502570 9 H 1.102176 2.166262 2.983921 3.411723 3.081911 10 H 1.103934 2.169089 3.025922 2.749582 2.530209 6 7 8 9 10 6 H 0.000000 7 O 2.641386 0.000000 8 H 3.490265 0.928417 0.000000 9 H 2.502526 2.099722 2.345756 0.000000 10 H 3.078664 2.094561 2.365051 1.783475 0.000000 Interatomic angles: C1-C2-S3=112.8916 C1-C2-H4= 98.2627 C1-S3-H4= 86.1643 C2-S3-H4= 97.4285 C1-C2-H5=110.8389 C1-H5-S3= 74.8292 S3-C2-H5=109.9478 C1-H5-H4= 77.3875 H4-C2-H5= 89.6627 H4-S3-H5= 83.1362 C1-C2-H6=110.0332 C1-H6-S3= 76.362 S3-C2-H6=105.229 H4-C2-H6=137.861 H4-S3-H6=123.4817 C1-H6-H5= 66.1852 H5-C2-H6=107.6304 S3-H6-H5= 70.4386 H4-H5-H6= 95.0236 C2-C1-O7=107.2379 S3-C1-O7=144.3162 S3-C2-O7=147.9018 H4-C2-O7=127.8989 H5-C1-O7= 91.3559 H5-C2-O7= 90.447 S3-H5-O7=106.3601 H4-H5-O7=109.511 H6-C1-O7= 92.2191 H6-C2-O7= 90.9964 S3-H6-O7=107.9892 H6-H5-O7= 70.696 C2-C1-H8=133.5421 S3-C1-H8=170.4007 H5-C1-H8=115.7231 H6-C1-H8=115.4899 C1-O7-H8=110.4652 C2-O7-H8=148.1381 H5-O7-H8=156.5554 H6-O7-H8=152.3141 C2-C1-H9=109.9133 S3-C1-H9= 87.8993 S3-C2-H9= 95.8611 H4-C2-H9= 96.3576 H4-S3-H9= 97.0458 H5-C1-H9=138.0218 H5-C2-H9=139.4127 H5-S3-H9= 68.3579 H6-C1-H9= 94.3878 H6-C2-H9= 94.4195 S3-H6-H9= 75.3078 H5-H6-H9= 90.6676 O7-C1-H9=111.1565 C2-H9-O7= 67.9226 S3-H9-O7=104.8332 H5-O7-H9= 80.445 H6-H9-O7= 69.4177 H8-C1-H9= 95.8622 C2-H9-H8= 90.6106 S3-H9-H8=126.0465 H6-H9-H8= 92.0342 H8-O7-H9= 93.4082 C2-C1-H10=110.0317 S3-C1-H10= 90.1955 S3-C2-H10= 97.5867 C1-H10-H4= 93.7911 H4-C2-H10= 73.661 S3-H4-H10= 88.6831 H5-C1-H10= 95.5133 H5-C2-H10= 95.9958 S3-H5-H10= 74.9112 H4-H5-H10= 64.2361 H6-C1-H10=138.4681 H6-C2-H10=138.5894 H6-H5-H10= 89.641 O7-C1-H10=110.6265 C2-H10-O7= 67.9596 H4-H10-O7=124.8123 H5-H10-O7= 68.6109 H6-O7-H10= 80.1866 H8-C1-H10= 97.0115 C2-H10-H8= 90.0288 H4-H10-H8=147.1557 H5-H10-H8= 91.305 H8-O7-H10= 95.0792 H9-C1-H10=107.8847 C2-H9-H10= 65.7913 S3-H9-H10= 74.0302 H4-H10-H9= 95.2585 H5-H10-H9= 89.4632 H6-H9-H10= 90.2231 O7-H10-H9= 64.9858 H8-H9-H10= 68.3284 Dihedral angles: H4-S3-C2-C1= 68.85 H5-C2-S3-C1=-124.34 H4-S3-H5-C1= 90.99 H5-C2-S3-H4= -55.49 H6-C2-S3-C1= 120.02 H4-S3-H6-C1= 45.96 H6-C2-S3-H4=-171.13 H6-C2-H5-C1=-120.37 H5-H6-S3-C1= -69.22 H6-C2-H5-S3= 114.11 H4-H5-H6-C1= -73.72 H6-C2-H5-H4= 140.91 H5-H6-S3-H4= -23.27 O7-C1-C2-S3= 178.04 O7-C1-C2-H4=-150.92 O7-C1-S3-H4=-115.26 O7-C2-S3-H4= 70.97 O7-C1-C2-H5= -58.12 O7-C1-H5-S3= 162.49 O7-C2-H5-S3=-154.7 O7-C1-H5-H4=-166.71 O7-C2-H5-H4=-127.9 O7-H5-S3-H4= 100.82 O7-C1-C2-H6= 60.81 O7-C1-H6-S3=-164.2 O7-C2-H6-S3= 151.99 O7-H6-S3-H4= 37.03 O7-C1-H6-H5= -89.83 O7-C2-H6-H5= -90.79 O7-H5-H6-S3= 118.52 H8-C1-C2-S3= 176.7 H8-C1-C2-H4=-152.26 H8-C1-S3-H4=-126.55 H8-C1-C2-H5= -59.46 H8-C1-H5-S3= 172.84 H8-C1-H5-H4=-156.36 H8-C1-C2-H6= 59.47 H8-C1-H6-S3=-176.99 H8-C1-H6-H5=-102.62 H8-O7-C1-C2=-177.81 H8-O7-C1-S3=-175.78 H8-O7-C2-S3= 0.48 H8-O7-C2-H4= 41.44 H8-O7-C1-H5= 158.6 H8-O7-C2-H5= 131.36 H8-O7-H5-S3= -76.86 H8-O7-H5-H4= -45.48 H8-O7-C1-H6=-153.22 H8-O7-C2-H6=-120.99 H8-O7-H6-S3= 81.46 H8-O7-H5-H6=-134.01 H9-C1-C2-S3= 57.08 H9-C1-C2-H4= 88.13 H9-C1-S3-H4= 120.12 H9-C2-S3-H4= 92.66 H9-C1-C2-H5=-179.07 H9-C1-H5-S3= 38.01 H9-C2-H5-S3=-126.2 H9-C1-H5-H4= 68.81 H9-C2-H5-H4= -99.4 H9-S3-H5-H4=-100.41 H9-C1-C2-H6= -60.14 H9-C1-H6-S3= 84.38 H9-C2-H6-S3= 97.31 H9-H6-S3-H4= 72.82 H9-C1-H6-H5= 158.75 H9-C2-H6-H5=-145.47 H9-H6-H5-S3= -74.14 H9-H6-H5-H4= -64.56 H9-C1-O7-C2= 120.16 O7-H9-C2-S3=-166.08 O7-H9-C2-H4=-132.71 O7-H9-S3-H4= -80.22 H9-C1-O7-H5= 143.76 O7-H9-C2-H5= -35.77 H9-O7-H5-S3= -0.55 H9-O7-H5-H4= 30.83 H9-C1-O7-H6= 95.57 O7-H9-C2-H6= 88.09 O7-H9-H6-S3=-131.63 O7-H9-H6-H5= -62.07 H8-H9-C2-S3=-160.77 H8-H9-C2-H4=-127.41 H8-H9-S3-H4= -69.52 H8-H9-C2-H5= -30.46 H8-H9-S3-H5= 10.19 H8-H9-C2-H6= 93.4 H8-H9-H6-S3=-137.23 H8-H9-H6-H5= -67.67 H9-C1-O7-H8= -57.65 H8-O7-H9-C2= 166.46 H8-O7-H9-S3= 157.66 H8-O7-H9-H6=-165.73 H10-C1-C2-S3= -61.58 H10-C1-C2-H4= -30.54 S3-H4-H10-C1= 12.53 H10-C2-S3-H4= 43.75 H10-C1-C2-H5= 62.26 H10-C1-H5-S3= -86.64 H10-C2-H5-S3=-100.33 H10-C1-H5-H4= -55.84 H10-C2-H5-H4= -73.53 H10-H5-S3-H4= 64.31 H10-C1-C2-H6=-178.81 H10-C1-H6-S3= -39.07 H10-C2-H6-S3= 121.03 H6-C1-H10-H4= 25.32 H10-H4-S3-H6= -37.46 H10-C1-H6-H5= 35.3 H10-C2-H6-H5=-121.74 H10-H5-H6-S3= 73.68 H10-C1-O7-C2=-120. O7-H10-C2-S3= 162.63 O7-C1-H10-H4= 144.49 O7-H10-C2-H4=-174.14 O7-H10-H4-S3= 39.46 H10-C1-O7-H5= -96.41 O7-H10-C2-H5= -86.26 O7-H10-H5-S3= 129.63 O7-H10-H5-H4= 159.63 H10-C1-O7-H6=-144.59 O7-H10-C2-H6= 39.15 H10-O7-H6-S3= -0.71 H6-O7-H10-H4= -16.13 O7-H10-H5-H6= 63.87 H8-H10-C2-S3= 155.93 H8-C1-H10-H4= 167.77 H8-H10-C2-H4= 179.15 H8-H10-H4-S3= 31.28 H8-H10-C2-H5= -92.97 H8-H10-H5-S3= 133.56 H8-H10-H5-H4= 163.56 H8-H10-C2-H6= 32.44 H8-H10-H5-H6= 67.81 H10-C1-O7-H8= 62.19 H8-O7-H10-C2=-162.62 H8-O7-H10-H4=-168.61 H8-O7-H10-H5= 169.9 H10-C1-H9-C2= 119.98 H10-C1-H9-S3= 89.53 H10-H9-C2-S3= -94.96 H9-C1-H10-H4= -93.73 H10-H9-C2-H4= -61.59 H9-H10-H4-S3= -23.59 H10-H9-C2-H5= 35.35 H9-H10-H5-S3= 66.4 H9-H10-H5-H4= 96.4 H10-C1-H9-H6= 144.46 H10-H9-C2-H6= 159.21 H10-H9-H6-S3= -68.91 H6-H9-H10-H4= 59.14 H10-H9-H6-H5= 0.66 H10-C1-H9-O7=-121.45 O7-H10-H9-C2= -75.92 O7-H10-H9-S3=-115.46 H9-H10-O7-H5= 99.88 O7-H10-H9-H6= -67. H10-C1-H9-H8= -99.33 H8-H9-H10-H4= 151.24 H8-H9-H10-H5= 91.64 H9-H10-O7-H8= -90.22 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.528677 0.000000 3 S 2.816793 1.842047 0.000000 4 H 3.027616 2.387044 1.293221 0.000000 5 H 2.172226 1.093593 2.439402 2.620653 0.000000 6 H 2.163946 1.094928 2.379095 3.276369 1.766232 7 O 1.425688 2.385185 4.063552 4.297846 2.636396 8 H 1.937385 3.174582 4.733209 4.888408 3.464787 9 H 1.096028 2.165717 2.988206 3.404223 3.077170 10 H 1.097306 2.167007 3.030192 2.765271 2.525888 6 7 8 9 10 6 H 0.000000 7 O 2.641980 0.000000 8 H 3.446820 0.876560 0.000000 9 H 2.505287 2.084993 2.328125 0.000000 10 H 3.073182 2.079996 2.352137 1.771406 0.000000 Interatomic angles: C1-C2-S3=113.0422 C1-C2-H4= 98.9202 C1-S3-H4= 86.5353 C2-S3-H4= 97.628 C1-C2-H5=110.7719 C1-H5-S3= 75.0448 S3-C2-H5=109.7525 C1-H5-H4= 77.7282 H4-C2-H5= 89.7135 H4-S3-H5= 83.1248 C1-C2-H6=110.0364 C1-H6-S3= 76.4727 S3-C2-H6=105.3541 H4-C2-H6=137.2376 H4-S3-H6=123.5647 C1-H6-H5= 66.2086 H5-C2-H6=107.6161 S3-H6-H5= 70.3289 H4-H5-H6= 94.6296 C2-C1-O7=107.6232 S3-C1-O7=144.5834 S3-C2-O7=147.7328 H4-C2-O7=128.4728 H5-C1-O7= 91.8452 H5-C2-O7= 90.7198 S3-H5-O7=106.3052 H4-H5-O7=109.6782 H6-C1-O7= 92.4597 H6-C2-O7= 91.0101 S3-H6-O7=107.9408 H6-H5-O7= 70.6215 C2-C1-H8=132.316 S3-C1-H8=169.0439 H5-C1-H8=114.8168 H6-C1-H8=114.2549 C1-O7-H8=112.4016 C2-O7-H8=149.9782 H5-O7-H8=158.0143 H6-O7-H8=153.144 C2-C1-H9=110.1111 S3-C1-H9= 88.086 S3-C2-H9= 96.086 H4-C2-H9= 96.6672 H4-S3-H9= 97.3364 H5-C1-H9=138.1899 H5-C2-H9=139.1436 H5-S3-H9= 68.2129 H6-C1-H9= 94.7466 H6-C2-H9= 94.6838 S3-H6-H9= 75.3883 H5-H6-H9= 90.4722 O7-C1-H9=110.8698 C2-H9-O7= 68.2369 S3-H9-O7=105.0514 H5-O7-H9= 80.4243 H6-H9-O7= 69.5879 H8-C1-H9= 96.2919 C2-H9-H8= 89.8152 S3-H9-H8=125.3682 H6-H9-H8= 90.9035 H8-O7-H9= 94.7803 C2-C1-H10=110.1374 S3-C1-H10= 90.4047 S3-C2-H10= 97.869 C1-H10-H4= 92.9815 H4-C2-H10= 74.6008 S3-H4-H10= 88.9018 H5-C1-H10= 95.5066 H5-C2-H10= 95.9127 S3-H5-H10= 75.1962 H4-H5-H10= 64.9705 H6-C1-H10=138.5163 H6-C2-H10=138.4188 H6-H5-H10= 89.6453 O7-C1-H10=110.3822 C2-H10-O7= 68.2998 H4-H10-O7=124.3956 H5-H10-O7= 69.0567 H6-O7-H10= 80.2461 H8-C1-H10= 97.7724 C2-H10-H8= 89.1541 H4-H10-H8=145.4731 H5-H10-H8= 90.4441 H8-O7-H10= 96.8958 H9-C1-H10=107.7304 C2-H9-H10= 65.9059 S3-H9-H10= 74.1851 H4-H10-H9= 94.7081 H5-H10-H9= 89.6862 H6-H9-H10= 90.1943 O7-H10-H9= 64.9762 H8-H9-H10= 68.4809 Dihedral angles: H4-S3-C2-C1= 69.24 H5-C2-S3-C1=-124.21 H4-S3-H5-C1= 91.5 H5-C2-S3-H4= -54.97 H6-C2-S3-C1= 120.19 H4-S3-H6-C1= 46.55 H6-C2-S3-H4=-170.57 H6-C2-H5-C1=-120.33 H5-H6-S3-C1= -69.23 H6-C2-H5-S3= 114.15 H4-H5-H6-C1= -74.31 H6-C2-H5-H4= 140.24 H5-H6-S3-H4= -22.68 O7-C1-C2-S3= 177.93 O7-C1-C2-H4=-151.53 O7-C1-S3-H4=-115.21 O7-C2-S3-H4= 71.45 O7-C1-C2-H5= -58.42 O7-C1-H5-S3= 162.45 O7-C2-H5-S3=-154.56 O7-C1-H5-H4=-167.47 O7-C2-H5-H4=-128.47 O7-H5-S3-H4= 101.28 O7-C1-C2-H6= 60.45 O7-C1-H6-S3=-164.47 O7-C2-H6-S3= 151.87 O7-H6-S3-H4= 37.82 O7-C1-H6-H5= -90.27 O7-C2-H6-H5= -91.08 O7-H5-H6-S3= 118.4 H8-C1-C2-S3= 176.39 H8-C1-C2-H4=-153.06 H8-C1-S3-H4=-125.98 H8-C1-C2-H5= -59.96 H8-C1-H5-S3= 171.93 H8-C1-H5-H4=-157.99 H8-C1-C2-H6= 58.91 H8-C1-H6-S3=-176.56 H8-C1-H6-H5=-102.36 H8-O7-C1-C2=-177.28 H8-O7-C1-S3=-175.13 H8-O7-C2-S3= 1.45 H8-O7-C2-H4= 42.01 H8-O7-C1-H5= 159.06 H8-O7-C2-H5= 132.21 H8-O7-H5-S3= -79.63 H8-O7-H5-H4= -48.95 H8-O7-C1-H6=-152.83 H8-O7-C2-H6=-120.15 H8-O7-H6-S3= 85.01 H8-O7-H5-H6=-136.94 H9-C1-C2-S3= 56.97 H9-C1-C2-H4= 87.52 H9-C1-S3-H4= 120.17 H9-C2-S3-H4= 92.86 H9-C1-C2-H5=-179.38 H9-C1-H5-S3= 37.65 H9-C2-H5-S3=-125.97 H9-C1-H5-H4= 67.73 H9-C2-H5-H4= -99.89 H9-S3-H5-H4=-100.76 H9-C1-C2-H6= -60.51 H9-C1-H6-S3= 84.35 H9-C2-H6-S3= 97.63 H9-H6-S3-H4= 73.19 H9-C1-H6-H5= 158.54 H9-C2-H6-H5=-145.31 H9-H6-H5-S3= -74.28 H9-H6-H5-H4= -65.13 H9-C1-O7-C2= 120.48 O7-H9-C2-S3=-166.11 O7-H9-C2-H4=-133.43 O7-H9-S3-H4= -80.2 H9-C1-O7-H5= 144.13 O7-H9-C2-H5= -36.11 H9-O7-H5-S3= -0.7 H9-O7-H5-H4= 29.98 H9-C1-O7-H6= 96.03 O7-H9-C2-H6= 87.87 O7-H9-H6-S3=-131.88 O7-H9-H6-H5= -62.37 H8-H9-C2-S3=-161.53 H8-H9-C2-H4=-128.85 H8-H9-S3-H4= -70.68 H8-H9-C2-H5= -31.52 H8-H9-S3-H5= 8.87 H8-H9-C2-H6= 92.46 H8-H9-H6-S3=-137.59 H8-H9-H6-H5= -68.08 H9-C1-O7-H8= -56.81 H8-O7-H9-C2= 167.7 H8-O7-H9-S3= 158.94 H8-O7-H9-H6=-164.63 H10-C1-C2-S3= -61.7 H10-C1-C2-H4= -31.15 S3-H4-H10-C1= 12.68 H10-C2-S3-H4= 44.25 H10-C1-C2-H5= 61.96 H10-C1-H5-S3= -86.87 H10-C2-H5-S3=-100.57 H10-C1-H5-H4= -56.79 H10-C2-H5-H4= -74.49 H10-H5-S3-H4= 64.98 H10-C1-C2-H6=-179.17 H10-C1-H6-S3= -39.38 H10-C2-H6-S3= 121.56 H6-C1-H10-H4= 25.62 H10-H4-S3-H6= -37.81 H10-C1-H6-H5= 34.82 H10-C2-H6-H5=-121.38 H10-H5-H6-S3= 74. H10-C1-O7-C2=-120.22 O7-H10-C2-S3= 162.47 O7-C1-H10-H4= 144.91 O7-H10-C2-H4=-174.67 O7-H10-H4-S3= 39.27 H10-C1-O7-H5= -96.57 O7-H10-C2-H5= -86.6 O7-H10-H5-S3= 129.54 O7-H10-H5-H4= 158.88 H10-C1-O7-H6=-144.67 O7-H10-C2-H6= 38.51 H10-O7-H6-S3= -0.99 H6-O7-H10-H4= -15.39 O7-H10-H5-H6= 63.6 H8-H10-C2-S3= 156.26 H8-C1-H10-H4= 166.9 H8-H10-C2-H4= 179.13 H8-H10-H4-S3= 31.72 H8-H10-C2-H5= -92.81 H8-H10-H5-S3= 133.38 H8-H10-H5-H4= 162.71 H8-H10-C2-H6= 32.31 H8-H10-H5-H6= 67.44 H10-C1-O7-H8= 62.49 H8-O7-H10-C2=-163.01 H8-O7-H10-H4=-168.39 H8-O7-H10-H5= 169.58 H10-C1-H9-C2= 120.13 H10-C1-H9-S3= 89.81 H10-H9-C2-S3= -95.13 H9-C1-H10-H4= -93.9 H10-H9-C2-H4= -62.45 H9-H10-H4-S3= -23.47 H10-H9-C2-H5= 34.87 H9-H10-H5-S3= 66.34 H9-H10-H5-H4= 95.67 H10-C1-H9-H6= 144.66 H10-H9-C2-H6= 158.85 H10-H9-H6-S3= -69.11 H6-H9-H10-H4= 58.75 H10-H9-H6-H5= 0.4 H10-C1-H9-O7=-120.88 O7-H10-H9-C2= -76.25 O7-H10-H9-S3=-115.63 H9-H10-O7-H5= 99.92 O7-H10-H9-H6= -67.21 H10-C1-H9-H8=-100.26 H8-H9-H10-H4= 149.64 H8-H9-H10-H5= 90.62 H9-H10-O7-H8= -90.5 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 1.1391 Y= -1.4473 Z= 0.5557 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 1.1107 Y= -1.3361 Z= 0.5467 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 1.0907 Y= -1.2309 Z= 0.5461 ================================================== 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. 3 8 8 106.889 -180.090 3.364 4 7 7 -6.552 -49.099 80.722 5 9 9 114.112 204.299 4.580 5 7 7 -46.888 139.161 14.212 5 7 8 -7.981 22.830 8.349 7 10 22 -2.497 10.617 12.745 8 18 19 -2.826 25.673 300.611 9 13 22 16.336 -30.735 3.198 9 12 23 3.137 14.432 21.966 9 12 22 -4.376 13.004 5.331 11 14 23 -11.934 19.023 1.204 13 16 23 -1.716 -27.345 1730.326 13 16 22 -9.228 -21.345 4.127 16 18 21 -2.991 -10.682 7.601 18 20 20 -0.955 8.500 23.427 15 Active Fermi resonances over 15 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 99.83693 -119.859 4 4 5 5 80.67252 -93.663 8 8 9 9 83.18673 -10.817 3 Active 2-2 Darling-Dennison resonances over 3 (1-1) I J Freq. Diff. Darl. Denn. 4 5 40.33626 11.327 7 8 38.90670 14.137 11 13 78.68221 -41.909 11 12 57.96996 -70.797 12 13 20.71226 68.987 14 16 88.90025 -20.736 15 16 27.31845 -37.865 18 19 46.49089 -14.972 21 23 41.38007 16.402 21 22 33.86719 35.562 22 24 91.03259 39.911 22 23 7.51288 -669.890 23 24 83.51970 51.123 13 Active 1-1 Darling-Dennison resonances over 13 ================================================== 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 0.000000D+00 0.000000D+00 3 0.000000D+00 0.313723D-02 0.000000D+00 4 0.144434D-04 0.451900D-05 0.264238D-04 0.000000D+00 5 0.282936D-05 0.482261D-04 0.392945D-05 0.185821D-02 0.000000D+00 6 0.000000D+00 0.542947D-05 0.292131D-04 0.000000D+00 0.714967D-05 7 0.643783D-05 0.204206D+00 0.867358D-03 0.183154D+01 0.163973D+00 8 0.782890D-03 0.200481D+01 0.536508D-02 0.215723D+00 0.154920D-01 9 0.327328D-01 0.862003D-01 0.992347D-03 0.110641D+00 0.566040D-01 10 0.165675D-03 0.120555D-01 0.266397D+00 0.589210D-01 0.222369D+00 11 0.486337D-01 0.103449D+00 0.554955D-01 0.658999D-02 0.201775D-02 12 0.779145D-01 0.359625D-01 0.343760D-01 0.368440D-01 0.928097D-01 13 0.276664D-01 0.402844D-01 0.747110D-01 0.428107D-01 0.331970D+00 14 0.267843D-02 0.195551D-01 0.310092D+00 0.626422D-01 0.539138D+00 15 0.131715D-01 0.121885D-01 0.502090D-02 0.311701D-02 0.128540D-01 16 0.483906D-01 0.108199D-02 0.543492D-02 0.728786D-03 0.351090D-01 17 0.125784D-02 0.189144D-01 0.164024D+00 0.545921D-01 0.692019D+00 18 0.386115D-02 0.280399D-03 0.142920D+01 0.584520D-01 0.387846D+00 19 0.508577D-02 0.218254D-01 0.999043D+00 0.592919D-02 0.132246D+00 20 0.152313D-01 0.361971D-02 0.194199D-02 0.586571D-03 0.282808D-03 21 0.658133D-01 0.363048D-02 0.290868D-01 0.840660D-02 0.160695D-01 22 0.424602D+01 0.164231D-02 0.181232D+00 0.852633D-02 0.118037D+00 23 0.406887D+01 0.332705D-02 0.324840D-01 0.134125D-02 0.358884D-01 24 0.185461D+00 0.897398D-02 0.185090D+00 0.719862D-01 0.733665D+00 6 7 8 9 10 6 0.000000D+00 7 0.238362D-05 0.000000D+00 8 0.112861D-02 0.282798D-02 0.000000D+00 9 0.129970D-03 0.642050D-01 0.786562D-02 0.000000D+00 10 0.570816D-03 0.311225D-01 0.252857D-01 0.921496D-02 0.000000D+00 11 0.369874D-02 0.117416D-03 0.714021D-01 0.152801D-02 0.506119D-02 12 0.142890D-01 0.273042D-01 0.975958D-02 0.904166D-02 0.100300D-01 13 0.274028D-02 0.283201D-01 0.995901D-02 0.333559D-01 0.124418D-01 14 0.141373D+00 0.135655D-02 0.231613D-01 0.287062D-01 0.459255D-01 15 0.216508D-03 0.580790D-03 0.211119D-02 0.138418D-01 0.242285D-02 16 0.580888D-05 0.180788D-03 0.299370D-02 0.302454D-02 0.724690D-01 17 0.263268D+00 0.843417D-02 0.160046D-01 0.118914D-01 0.156372D-01 18 0.190765D-01 0.419257D-02 0.154902D-02 0.388626D-02 0.126046D-01 19 0.117566D+00 0.953970D-03 0.179492D-02 0.111984D-02 0.175897D-01 20 0.101949D-01 0.390622D-03 0.853215D-03 0.424292D-04 0.477620D-02 21 0.718915D+00 0.642452D-02 0.108218D-02 0.121089D-02 0.263197D-01 22 0.341537D+01 0.825319D-03 0.608406D-02 0.177216D+00 0.614890D-02 23 0.490675D+01 0.668388D-03 0.465262D-02 0.211677D+00 0.161888D-02 24 0.309480D+00 0.158686D-01 0.100460D-01 0.269859D+00 0.625484D-02 11 12 13 14 15 11 0.000000D+00 12 0.360298D-02 0.000000D+00 13 0.106242D-01 0.590777D-02 0.000000D+00 14 0.131717D-01 0.310618D-01 0.294737D-02 0.000000D+00 15 0.695621D-02 0.146776D-01 0.314071D-01 0.152794D-01 0.000000D+00 16 0.658961D-03 0.511868D-02 0.518896D-01 0.166628D+00 0.298584D-01 17 0.463507D-02 0.570059D-02 0.158926D-01 0.236904D-02 0.726208D-02 18 0.179857D-01 0.416097D-01 0.320982D-01 0.465497D-01 0.985217D-02 19 0.111696D-01 0.104633D-01 0.331376D-01 0.467428D-01 0.910739D-02 20 0.812799D-03 0.107373D-01 0.268509D-01 0.508858D-02 0.435912D-01 21 0.323634D-02 0.533243D-01 0.902136D-01 0.690084D-01 0.716744D-01 22 0.156081D+00 0.347452D+00 0.600805D-01 0.263941D-01 0.396219D-01 23 0.297142D+00 0.454886D+00 0.199733D+00 0.582394D-01 0.281160D-01 24 0.322903D+00 0.402115D-01 0.159583D-01 0.118090D-01 0.102150D+01 16 17 18 19 20 16 0.000000D+00 17 0.709359D-02 0.000000D+00 18 0.183678D-01 0.880164D-02 0.000000D+00 19 0.370788D-01 0.478012D-02 0.726199D-02 0.000000D+00 20 0.351787D-02 0.505606D-02 0.771218D-03 0.542272D-03 0.000000D+00 21 0.805436D-01 0.392482D-01 0.424644D-01 0.858244D-01 0.136987D-02 22 0.747357D+00 0.765121D-01 0.697863D-01 0.686923D-01 0.327269D-01 23 0.130871D+00 0.910573D-01 0.889980D-02 0.201569D-01 0.225415D-01 24 0.577408D-01 0.924320D-01 0.207629D+00 0.136785D+00 0.261917D+00 21 22 23 24 21 0.000000D+00 22 0.913033D-02 0.000000D+00 23 0.702955D-01 0.570336D-02 0.000000D+00 24 0.129852D+01 0.743222D-01 0.283003D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.181845D+03 2 0.100015D+00 -0.662472D+02 3 0.239390D-01 -0.245495D+03 -0.611306D+02 4 0.326887D+00 -0.141776D+02 -0.702797D+01 -0.883625D+02 5 0.205517D+00 -0.719906D+01 -0.304305D+01 -0.179022D+03 -0.841384D+02 6 0.199691D-01 -0.108364D+01 -0.123050D+01 0.895671D-01 0.304512D-01 7 -0.114263D+00 0.147330D+01 0.191270D+01 0.403659D+02 0.189261D+02 8 0.429830D+00 0.407843D+02 0.212723D+02 0.466271D+01 0.659763D+01 9 0.238132D+02 0.481648D+01 0.426488D+01 0.467330D+02 0.351473D+02 10 -0.519832D+00 0.203433D+02 0.174766D+02 0.331174D+02 0.278983D+02 11 0.414061D+02 0.446228D+02 0.520709D+02 0.216158D+01 0.149596D+01 12 0.665789D+02 0.139308D+02 0.175507D+02 0.918045D+01 0.249190D+02 13 0.223541D+02 0.206406D+02 0.161171D+02 0.391277D+02 0.198857D+02 14 0.146894D+01 0.262280D+02 0.225069D+02 0.166771D+02 0.131750D+02 15 0.135410D+02 0.403659D+01 0.338949D+01 0.663564D+01 0.591735D+01 16 0.430177D+02 0.193091D+01 0.129851D+01 0.135790D+01 0.190497D+01 17 0.407096D+00 0.174406D+02 0.173663D+02 0.234024D+02 0.240404D+02 18 0.321672D+01 0.405248D+02 0.403610D+02 0.198116D+02 0.160224D+02 19 0.435661D+01 0.328516D+02 0.305966D+02 0.639876D+01 0.739737D+01 20 0.154124D+02 0.272444D+01 0.240281D+01 0.878146D+00 0.738795D+00 21 0.336565D+02 0.284842D+01 0.241167D+01 0.571883D+01 0.481774D+01 22 0.755730D+03 0.710447D+01 0.699455D+01 0.724070D+01 0.795037D+01 23 0.721701D+03 0.308903D+01 0.281642D+01 0.419902D+01 0.514435D+01 24 0.349416D+02 0.121499D+02 0.113801D+02 0.449188D+02 0.464901D+02 6 7 8 9 10 6 -0.105084D+03 7 -0.727697D-01 -0.201072D+01 8 -0.395717D+00 -0.227967D+01 -0.269971D+01 9 -0.122400D+00 -0.496481D+01 -0.605348D+01 -0.483857D+01 10 -0.245524D+00 -0.305993D+01 -0.805556D+01 -0.195881D+02 -0.484213D+01 11 0.504391D+00 -0.424440D+00 -0.511506D+01 -0.845867D+01 -0.882174D+01 12 0.159711D+01 -0.318386D+01 -0.210745D+01 -0.193865D+02 -0.837577D+01 13 0.366756D+00 -0.951644D+01 -0.280176D+01 -0.117094D+02 -0.120000D+02 14 0.169375D+02 -0.100371D+02 -0.733324D+01 -0.214375D+01 -0.476214D+01 15 0.713670D-01 -0.277024D+01 -0.654795D+00 -0.860825D+01 -0.363921D+01 16 0.705148D-01 -0.207569D+01 -0.329389D+01 -0.951612D+01 -0.415048D+01 17 0.498293D+02 -0.121213D+02 -0.407512D+01 -0.435570D+01 -0.783504D+01 18 0.439525D+01 -0.102940D+02 -0.256764D+02 -0.512238D+01 -0.738865D+01 19 0.257621D+02 -0.277784D+01 -0.141008D+02 -0.284967D+01 -0.432393D+01 20 0.613231D+00 -0.286366D+00 0.254457D+00 0.192452D+00 -0.217985D+00 21 0.348184D+02 -0.564364D+00 -0.519201D+00 -0.435854D+01 -0.144548D+01 22 0.192171D+03 -0.183136D+01 -0.322717D+01 -0.216507D+02 -0.637171D+00 23 0.273957D+03 -0.405227D+00 -0.644169D+00 -0.153243D+02 -0.271669D+00 24 0.223665D+02 -0.144816D+02 -0.346050D+01 -0.793726D+01 -0.617966D+01 11 12 13 14 15 11 -0.105880D+02 12 -0.253455D+02 -0.101607D+02 13 -0.162356D+02 -0.842964D+01 -0.806638D+01 14 -0.148035D+02 -0.601926D+01 -0.863233D+01 -0.396628D+01 15 -0.448473D+01 -0.948665D+01 -0.904699D+01 -0.314839D+01 -0.143889D+02 16 -0.103581D+02 -0.152619D+02 -0.821222D+01 -0.267494D+01 -0.838638D+01 17 -0.942635D+01 -0.587878D+01 -0.608121D+01 -0.143949D+02 -0.120988D+01 18 -0.817237D+01 -0.517339D+01 -0.478895D+01 -0.121757D+02 -0.116923D+01 19 -0.834987D+01 -0.441519D+01 -0.415999D+01 -0.134557D+02 -0.117140D+01 20 -0.407138D+01 -0.507417D+01 -0.229778D+01 -0.240877D+01 -0.428714D+01 21 -0.329211D+01 -0.879529D+01 -0.356966D+01 -0.186616D+01 0.214564D+01 22 -0.449414D+02 -0.654085D+02 -0.227327D+02 -0.702410D+01 -0.156845D+02 23 -0.374041D+02 -0.619549D+02 -0.271043D+02 -0.122636D+02 -0.146820D+02 24 -0.329803D+01 -0.469332D+01 -0.125330D+02 -0.123579D+02 0.183714D+02 16 17 18 19 20 16 -0.793160D+01 17 -0.208877D+01 -0.863705D+01 18 -0.121288D+01 -0.128408D+02 -0.680985D+01 19 -0.972213D+00 -0.159650D+02 -0.219392D+02 -0.683566D+01 20 -0.547667D+01 -0.133804D+01 -0.265953D+01 -0.236279D+01 -0.788673D+00 21 -0.491353D+01 -0.483118D+01 -0.262178D+01 -0.427956D+01 -0.278079D+01 22 -0.421439D+02 -0.283855D+02 -0.126960D+02 -0.193557D+02 -0.221259D+02 23 -0.449642D+02 -0.349359D+02 -0.921082D+01 -0.223286D+02 -0.215960D+02 24 0.491278D+00 -0.155012D+02 -0.777842D+01 -0.852377D+01 0.228391D+00 21 22 23 24 21 -0.521716D+01 22 -0.970220D+02 -0.664302D+03 23 -0.121021D+03 -0.266252D+04 -0.685847D+03 24 -0.889891D+01 -0.153299D+03 -0.154480D+03 -0.214109D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.961644D+02 2 -0.611029D-02 0.349862D+02 3 0.000000D+00 0.133422D+03 0.329693D+02 4 0.137912D+00 0.687509D+01 0.349157D+01 0.459520D+02 5 0.110127D+00 0.342008D+01 0.116595D+01 0.948684D+02 0.439372D+02 6 0.721093D-02 0.954412D-01 0.812767D-01 0.140528D-01 0.322664D-01 7 0.104457D+00 -0.309490D+01 -0.151228D+01 -0.590488D+02 -0.465239D+02 8 -0.625257D+00 -0.600397D+02 -0.480634D+02 -0.502994D+01 -0.332259D+01 9 -0.281786D+02 -0.538297D+01 -0.382991D+01 -0.453572D+02 -0.446758D+02 10 -0.154210D+00 -0.224209D+02 -0.212849D+02 -0.348246D+02 -0.337856D+02 11 -0.446456D+02 -0.513180D+02 -0.507424D+02 -0.184337D+01 -0.109887D+01 12 -0.725835D+02 -0.152896D+02 -0.182185D+02 -0.117217D+02 -0.267849D+02 13 -0.246254D+02 -0.234001D+02 -0.185077D+02 -0.409700D+02 -0.228594D+02 14 -0.177121D+01 -0.285058D+02 -0.260108D+02 -0.171004D+02 -0.160636D+02 15 -0.147067D+02 -0.351563D+01 -0.296426D+01 -0.177913D+01 -0.157067D+01 16 -0.473360D+02 -0.157489D+01 -0.157741D+01 -0.137702D+01 -0.171368D+01 17 -0.234881D+00 -0.176114D+02 -0.183449D+02 -0.239927D+02 -0.263683D+02 18 -0.343880D+01 -0.413876D+02 -0.429759D+02 -0.203767D+02 -0.170532D+02 19 -0.480341D+01 -0.336864D+02 -0.332243D+02 -0.628184D+01 -0.708979D+01 20 -0.161896D+02 -0.199517D+01 -0.185189D+01 0.000000D+00 0.000000D+00 21 -0.339728D+02 -0.235663D+01 -0.204605D+01 -0.518873D+01 -0.386795D+01 22 -0.758122D+03 -0.638543D+01 -0.672037D+01 -0.272288D+01 -0.383101D+01 23 -0.725254D+03 -0.220050D+01 -0.223515D+01 -0.931037D+00 -0.155406D+01 24 -0.355719D+02 -0.120065D+02 -0.113959D+02 -0.443129D+02 -0.461273D+02 6 7 8 9 10 6 0.521272D+02 7 0.117431D-01 0.125564D+01 8 -0.333291D+00 0.484464D+00 0.139533D+01 9 -0.508939D-01 0.226983D+01 0.648441D+00 0.353296D+01 10 -0.151869D+00 0.127661D+00 0.251470D+01 0.836736D+01 0.266043D+01 11 -0.962645D+00 -0.652833D-01 0.409710D+01 0.350011D+01 0.555541D+01 12 -0.261188D+01 0.129818D+01 0.142427D+01 0.109281D+02 0.539267D+01 13 -0.354556D+00 0.359244D+01 0.155451D+01 0.932280D+01 0.859011D+01 14 -0.215938D+02 0.516745D+01 0.473798D+01 0.233743D+01 0.379846D+01 15 -0.195564D-01 0.211005D+00 0.454829D+00 0.186326D+01 -0.627494D+00 16 0.000000D+00 -0.309567D-01 0.967233D+00 0.610223D+01 0.447034D+00 17 -0.550107D+02 0.828566D+01 0.369411D+01 0.423119D+01 0.757141D+01 18 -0.479891D+01 0.661026D+01 0.195852D+02 0.423938D+01 0.602176D+01 19 -0.267503D+02 0.238668D+01 0.138719D+02 0.232687D+01 0.250480D+01 20 -0.600039D+00 -0.999744D-01 0.901414D-01 0.116409D+01 0.233055D+00 21 -0.338097D+02 0.198253D+00 0.101943D+01 0.357335D+01 0.171696D+01 22 -0.187958D+03 -0.155074D+00 0.288121D+01 0.163322D+02 0.205164D+01 23 -0.267909D+03 -0.850563D+00 0.728003D+00 0.159253D+02 0.111688D+01 24 -0.219927D+02 0.147602D+02 0.278043D+01 0.715259D+01 0.502232D+01 11 12 13 14 15 11 0.663058D+01 12 0.178283D+02 0.644243D+01 13 0.977392D+01 0.844054D+01 0.464478D+01 14 0.804104D+01 0.318352D+01 0.708860D+01 0.286476D+01 15 0.257896D+01 0.354535D+01 0.258294D+01 0.132199D+01 0.724911D+01 16 0.747137D+01 0.136392D+02 0.458166D+01 -0.269844D+00 0.520426D+01 17 0.826304D+01 0.579038D+01 0.505145D+01 0.113984D+02 0.381272D+00 18 0.815039D+01 0.444267D+01 0.481833D+01 0.978503D+01 0.599792D+00 19 0.769705D+01 0.399666D+01 0.302164D+01 0.107263D+02 0.400795D+00 20 0.412996D+01 0.471854D+01 0.173311D+01 0.467456D+00 -0.491992D+00 21 0.494267D+01 0.827559D+01 0.350151D+01 0.124732D+01 -0.470711D+01 22 0.377168D+02 0.664115D+02 0.243989D+02 0.900895D+01 0.132198D+02 23 0.355374D+02 0.624831D+02 0.231296D+02 0.111735D+02 0.130497D+02 24 0.288280D+01 0.666222D+01 0.123691D+02 0.108142D+02 -0.201090D+02 16 17 18 19 20 16 0.447616D+01 17 0.630357D+00 0.817010D+01 18 0.864485D+00 0.135409D+02 0.728810D+01 19 0.608317D+00 0.163893D+02 0.213869D+02 0.556496D+01 20 0.310344D+01 0.802062D+00 0.150228D+01 0.184038D+01 0.643700D+00 21 0.462607D+01 0.570264D+01 0.145523D+01 0.310905D+01 0.270497D+01 22 0.459324D+02 0.301063D+02 0.962337D+01 0.228409D+02 0.171966D+02 23 0.446296D+02 0.405771D+02 0.763679D+01 0.275526D+02 0.170308D+02 24 0.523272D+00 0.155718D+02 0.719545D+01 0.655821D+01 0.000000D+00 21 22 23 24 21 0.507963D+01 22 0.954083D+02 0.659351D+03 23 0.121031D+03 0.266488D+04 0.690499D+03 24 0.132391D+02 0.152818D+03 0.154265D+03 0.190372D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.856805D+02 2 0.939055D-01 -0.312610D+02 3 0.239397D-01 -0.112070D+03 -0.281613D+02 4 0.464813D+00 -0.730249D+01 -0.353638D+01 -0.424104D+02 5 0.315647D+00 -0.377893D+01 -0.187709D+01 -0.841518D+02 -0.402012D+02 6 0.271800D-01 -0.988194D+00 -0.114919D+01 0.103620D+00 0.627248D-01 7 -0.979931D-02 -0.141739D+01 0.401289D+00 -0.168513D+02 -0.274338D+02 8 -0.194644D+00 -0.172506D+02 -0.267858D+02 -0.151506D+00 0.329053D+01 9 -0.433266D+01 -0.480285D+00 0.435963D+00 0.148651D+01 -0.947194D+01 10 -0.673876D+00 -0.206557D+01 -0.354199D+01 -0.164826D+01 -0.566487D+01 11 -0.319084D+01 -0.659179D+01 0.138402D+01 0.324797D+00 0.399111D+00 12 -0.592665D+01 -0.132276D+01 -0.633409D+00 -0.250443D+01 -0.177308D+01 13 -0.224361D+01 -0.271924D+01 -0.231585D+01 -0.179950D+01 -0.264174D+01 14 -0.299587D+00 -0.225826D+01 -0.319387D+01 -0.360609D+00 -0.234946D+01 15 -0.115258D+01 0.533148D+00 0.430254D+00 0.485962D+01 0.435954D+01 16 -0.426992D+01 0.357098D+00 -0.273458D+00 -0.183884D-01 0.226409D+00 17 0.173472D+00 -0.151847D+00 -0.814515D+00 -0.535744D+00 -0.163588D+01 18 -0.218223D+00 -0.862468D+00 -0.118566D+01 -0.506661D+00 -0.642952D+00 19 -0.441708D+00 -0.813004D+00 -0.162859D+01 0.122844D+00 0.439831D+00 20 -0.761953D+00 0.732894D+00 0.552858D+00 0.878732D+00 0.739077D+00 21 -0.250436D+00 0.495422D+00 0.394708D+00 0.538503D+00 0.965855D+00 22 0.185438D+01 0.720680D+00 0.455414D+00 0.452635D+01 0.423739D+01 23 0.515786D+00 0.891856D+00 0.613751D+00 0.326932D+01 0.362618D+01 24 -0.444910D+00 0.152298D+00 0.169355D+00 0.677904D+00 0.109652D+01 6 7 8 9 10 6 -0.529566D+02 7 -0.610242D-01 -0.755080D+00 8 -0.727880D+00 -0.179238D+01 -0.130438D+01 9 -0.173164D+00 -0.263078D+01 -0.539717D+01 -0.130562D+01 10 -0.396821D+00 -0.290114D+01 -0.551558D+01 -0.112115D+02 -0.218170D+01 11 -0.454556D+00 -0.489605D+00 -0.946550D+00 -0.495704D+01 -0.326127D+01 12 -0.100049D+01 -0.185838D+01 -0.673424D+00 -0.844933D+01 -0.297307D+01 13 0.149403D-01 -0.589568D+01 -0.123728D+01 -0.235327D+01 -0.339750D+01 14 -0.451491D+01 -0.486831D+01 -0.257210D+01 0.222386D+00 -0.917751D+00 15 0.520271D-01 -0.255866D+01 -0.197855D+00 -0.673115D+01 -0.426428D+01 16 0.705207D-01 -0.210647D+01 -0.232366D+01 -0.341086D+01 -0.363098D+01 17 -0.491811D+01 -0.382721D+01 -0.365007D+00 -0.112616D+00 -0.247990D+00 18 -0.384584D+00 -0.367953D+01 -0.608966D+01 -0.879116D+00 -0.135429D+01 19 -0.870576D+00 -0.390206D+00 -0.227112D+00 -0.521680D+00 -0.180154D+01 20 0.233866D-01 -0.385949D+00 0.345451D+00 0.135659D+01 0.198468D-01 21 0.172766D+01 -0.359687D+00 0.501306D+00 -0.783981D+00 0.297807D+00 22 0.762893D+01 -0.198561D+01 -0.339867D+00 -0.514134D+01 0.142062D+01 23 0.109548D+02 -0.125512D+01 0.884868D-01 0.812642D+00 0.846831D+00 24 0.683226D+00 0.294489D+00 -0.670024D+00 -0.514808D+00 -0.115108D+01 11 12 13 14 15 11 -0.395741D+01 12 -0.751361D+01 -0.371823D+01 13 -0.645103D+01 0.168096D-01 -0.342160D+01 14 -0.674932D+01 -0.280468D+01 -0.154078D+01 -0.110152D+01 15 -0.189882D+01 -0.592662D+01 -0.643264D+01 -0.181112D+01 -0.713983D+01 16 -0.288603D+01 -0.161760D+01 -0.357868D+01 -0.277816D+01 -0.315227D+01 17 -0.115867D+01 -0.827048D-01 -0.101386D+01 -0.299405D+01 -0.821341D+00 18 -0.399304D-02 -0.689113D+00 0.614805D-01 -0.234410D+01 -0.559588D+00 19 -0.641647D+00 -0.408071D+00 -0.110522D+01 -0.268266D+01 -0.761503D+00 20 0.593931D-01 -0.344889D+00 -0.537825D+00 -0.193623D+01 -0.473554D+01 21 0.165380D+01 -0.466370D+00 0.220675D-01 -0.549830D+00 -0.248979D+01 22 -0.706856D+01 0.135044D+01 0.172622D+01 0.201125D+01 -0.242505D+01 23 -0.156947D+01 0.983070D+00 -0.377498D+01 -0.103186D+01 -0.160418D+01 24 -0.923224D-01 0.200911D+01 -0.147941D+00 -0.153188D+01 -0.716100D+00 16 17 18 19 20 16 -0.345544D+01 17 -0.145132D+01 -0.466951D+00 18 -0.330031D+00 0.708919D+00 0.478250D+00 19 -0.326817D+00 0.429066D+00 -0.545063D+00 -0.127070D+01 20 -0.236971D+01 -0.530926D+00 -0.115647D+01 -0.521868D+00 -0.144973D+00 21 -0.206918D+00 0.910711D+00 -0.112408D+01 -0.108469D+01 -0.744483D-01 22 0.453590D+01 0.179738D+01 -0.300287D+01 0.355383D+01 -0.489658D+01 23 -0.203782D+00 0.573221D+01 -0.156514D+01 0.524411D+01 -0.454267D+01 24 0.107229D+01 0.163060D+00 -0.375341D+00 -0.182878D+01 0.490308D+00 21 22 23 24 21 -0.137528D+00 22 -0.160461D+01 -0.495140D+01 23 0.803429D-01 0.236256D+01 0.465160D+01 24 0.563872D+01 -0.406536D+00 -0.186619D+00 -0.237369D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 24(1) | | 23(1) | 0.11836D+03 | 0.25562D+02 | 0.22389D+03 -- -- -- -- -- -- 1-1 | 24(1) | | 22(1) | 0.11836D+03 | 0.19956D+02 | 0.20771D+03 WARNING: Ignored excessive variational term between states: |23(1)> and |22(1)> -- -- -- -- -- -- 1-1 | 23(1) | | 21(1) | 0.22389D+03 | 0.82010D+01 | 0.24766D+03 -- -- -- -- -- -- 1-1 | 22(1) | | 21(1) | 0.20771D+03 | 0.17781D+02 | 0.24766D+03 -- -- -- -- -- -- 1-1 | 19(1) | | 18(1) | 0.71232D+03 | -0.74860D+01 | 0.75235D+03 -- -- -- -- -- -- 1-2 | 18(1) | | 20(2) | 0.75235D+03 | 0.21249D+01 | 0.74724D+03 -- -- -- -- -- -- 1-2 | 16(1) | | 18(1) 21(1) | 0.98634D+03 | -0.37766D+01 | 0.99888D+03 -- -- -- -- -- -- 1-1 | 16(1) | | 15(1) | 0.98634D+03 | -0.18933D+02 | 0.10016D+04 -- -- -- -- -- -- 1-1 | 16(1) | | 14(1) | 0.98634D+03 | -0.10368D+02 | 0.10704D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 16(1) 23(1) | 0.11798D+04 | -0.96678D+01 | 0.12100D+04 -- -- -- -- -- -- 1-2 | 13(1) | | 16(1) 22(1) | 0.11798D+04 | -0.75466D+01 | 0.11986D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.11798D+04 | 0.34494D+02 | 0.12023D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 11(1) | 0.11798D+04 | -0.20954D+02 | 0.12550D+04 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.12023D+04 | -0.35399D+02 | 0.12550D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 14(1) 23(1) | 0.12550D+04 | 0.67256D+01 | 0.12932D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 13(1) 22(1) | 0.14044D+04 | -0.10867D+02 | 0.13892D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 12(1) 23(1) | 0.14044D+04 | 0.51025D+01 | 0.14272D+04 -- -- -- -- -- -- 1-2 | 9(1) | | 12(1) 22(1) | 0.14044D+04 | 0.45975D+01 | 0.14113D+04 -- -- -- -- -- -- 2-2 | 9(2) | | 8(2) | 0.28061D+04 | -0.54083D+01 | 0.28833D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 18(1) 19(1) | 0.14430D+04 | 0.90768D+01 | 0.14641D+04 -- -- -- -- -- -- 1-1 | 8(1) | | 7(1) | 0.14430D+04 | 0.70686D+01 | 0.14766D+04 -- -- -- -- -- -- 1-2 | 7(1) | | 10(1) 22(1) | 0.14766D+04 | 0.37537D+01 | 0.14874D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 9(2) | 0.28501D+04 | 0.51075D+02 | 0.28061D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28501D+04 | 0.34790D+02 | 0.29516D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(1) 8(1) | 0.28501D+04 | 0.80717D+01 | 0.29177D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.28501D+04 | 0.56634D+01 | 0.28958D+04 -- -- -- -- -- -- 2-2 | 5(2) | | 4(2) | 0.56197D+04 | -0.46831D+02 | 0.57067D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 7(2) | 0.28958D+04 | -0.12275D+02 | 0.29516D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 8(2) | 0.29339D+04 | -0.45022D+02 | 0.28833D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58114D+04 | -0.59929D+02 | 0.58907D+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 |21(1)> has overlap of 77.6% with state 4 State |16(1)> has overlap of 68.9% with state 9 State |15(1)> has overlap of 67.8% with state 10 State |13(1)> has overlap of 62.8% with state 12 State |11(1)> has overlap of 51.5% with state 14 State |3(1)> has overlap of 74.2% with state 22 State |22(1);16(1)> has overlap of 66.6% with state 63 State |22(1);13(1)> has overlap of 76.1% with state 93 State |22(1);12(1)> has overlap of 64.6% with state 105 State |9(2)> has overlap of 65.8% with state 160 State |8(2)> has overlap of 71.8% with state 20 State |3(2)> has overlap of 77.6% with state 277 State |2(2)> has overlap of 77.6% with state 300 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |12(1)> has overlap of 34.6% with state 13 State |9(1)> has overlap of 44.6% with state 16 State |5(1)> has overlap of 44.7% with state 177 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 3(1) 2933.876 2960.271 4(1) 2895.766 2897.172 5(1) 2850.074 2870.354 7(1) 1476.556 1477.006 8(1) 1442.966 1438.437 9(1) 1404.367 1406.096 11(1) 1255.024 1282.066 12(1) 1202.280 1194.017 13(1) 1179.793 1152.729 14(1) 1070.353 1071.696 15(1) 1001.620 1014.095 16(1) 986.336 972.423 18(1) 752.346 754.319 19(1) 712.316 710.958 21(1) 247.661 257.586 22(1) 207.706 204.707 23(1) 223.888 226.852 24(1) 118.364 108.475 2(2) 5890.717 5922.929 3(2) 5811.430 5779.218 4(2) 5706.711 5727.134 5(2) 5619.745 5599.322 7(2) 2951.603 2965.524 8(2) 2883.323 2856.618 9(2) 2806.123 2769.888 20(2) 747.243 746.628 8(1) 7(1) 2917.730 2918.668 19(1) 18(1) 1464.118 1466.909 22(1) 10(1) 1487.388 1488.676 22(1) 12(1) 1411.336 1414.268 22(1) 13(1) 1389.224 1383.252 22(1) 16(1) 1198.578 1201.231 23(1) 12(1) 1427.150 1428.462 23(1) 14(1) 1293.209 1295.991 23(1) 16(1) 1210.020 1212.867 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.26589 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -3.76033 ; Kcal/mol = -0.011 ; KJ/mol = -0.045 Anharmonic : cm-1 = -2.66854 ; Kcal/mol = -0.008 ; KJ/mol = -0.032 Total X0 : cm-1 = -6.69477 ; Kcal/mol = -0.019 ; KJ/mol = -0.080 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17426.06544 ; Kcal/mol = 49.824 ; KJ/mol = 208.462 Anharmonic Pot.: cm-1 = -228.15156 ; Kcal/mol = -0.652 ; KJ/mol = -2.729 Watson+Coriolis: cm-1 = 6.14895 ; Kcal/mol = 0.018 ; KJ/mol = 0.074 Total Anharm : cm-1 = 17204.06283 ; Kcal/mol = 49.189 ; KJ/mol = 205.806 ================================================== 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 0.908198 0.079372 0.076011 Ground State 17426.065 17204.063 0.896354 0.078717 0.075393 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3837.462 3655.630 0.894992 0.078701 0.075370 2(1) active 3117.190 2976.620 0.896186 0.078725 0.075398 H 3(1) active 3067.271 2960.271 0.895270 0.078717 0.075397 4(1) active 3031.644 2897.172 0.895703 0.078754 0.075426 L 5(1) active 2991.307 2870.354 0.894832 0.078765 0.075435 6(1) active 2662.228 2559.169 0.894018 0.078719 0.075397 7(1) active 1519.098 1477.006 0.894019 0.078731 0.075527 8(1) active 1480.191 1438.437 0.894429 0.078717 0.075454 L 9(1) active 1438.598 1406.096 0.896467 0.078665 0.075179 10(1) active 1309.642 1278.261 0.895048 0.078712 0.075432 H 11(1) active 1288.991 1282.066 0.895829 0.078673 0.075308 L 12(1) active 1231.021 1194.017 0.897202 0.078672 0.075336 H 13(1) active 1210.308 1152.729 0.895384 0.078671 0.075359 14(1) active 1096.484 1071.696 0.898906 0.078662 0.075300 H 15(1) active 1034.902 1014.095 0.894575 0.078460 0.075311 H 16(1) active 1007.583 972.423 0.890512 0.078543 0.075080 17(1) active 879.206 872.898 0.895522 0.078631 0.075325 18(1) active 764.754 754.319 0.895863 0.078523 0.075181 19(1) active 718.263 710.958 0.895803 0.078526 0.075194 20(1) active 382.854 373.766 0.898572 0.078623 0.075289 H 21(1) active 245.820 257.586 0.916985 0.078728 0.075342 22(1) active 211.953 204.707 0.894895 0.078615 0.075319 23(1) active 204.440 226.852 0.892249 0.078640 0.075332 24(1) active 120.921 108.475 0.875557 0.078721 0.075510 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7674.924 7139.899 0.893630 0.078685 0.075348 H 2(2) 6234.379 5922.929 0.896018 0.078733 0.075402 H 3(2) 6134.542 5779.218 0.894186 0.078717 0.075401 4(2) 6063.288 5727.134 0.895052 0.078791 0.075458 5(2) 5982.615 5599.322 0.893310 0.078814 0.075477 6(2) 5324.456 5012.426 0.891682 0.078721 0.075401 7(2) 3038.195 2965.524 0.891683 0.078745 0.075661 H 8(2) 2960.382 2856.618 0.892503 0.078716 0.075515 H 9(2) 2877.195 2769.888 0.896581 0.078614 0.074965 10(2) 2619.284 2552.159 0.893742 0.078708 0.075471 11(2) 2577.981 2502.133 0.895304 0.078629 0.075223 12(2) 2462.041 2397.123 0.898050 0.078628 0.075279 13(2) 2420.617 2352.742 0.894414 0.078625 0.075326 14(2) 2192.967 2138.502 0.901458 0.078608 0.075206 15(2) 2069.804 1988.960 0.892795 0.078204 0.075229 16(2) 2015.167 1965.761 0.884670 0.078368 0.074766 17(2) 1758.411 1744.862 0.894689 0.078545 0.075257 18(2) 1529.508 1505.649 0.895371 0.078330 0.074968 19(2) 1436.527 1422.091 0.895252 0.078335 0.074996 20(2) 765.709 746.628 0.900790 0.078529 0.075185 21(2) 491.641 495.048 0.937616 0.078739 0.075291 22(2) 423.907 405.509 0.893435 0.078513 0.075245 23(2) 408.881 457.079 0.888143 0.078564 0.075270 24(2) 241.841 231.980 0.854759 0.078726 0.075628 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6954.652 6632.343 0.894824 0.078709 0.075375 3(1) 1(1) 6904.733 6589.530 0.893908 0.078701 0.075374 3(1) 2(1) 6184.461 5798.425 0.895102 0.078725 0.075402 4(1) 1(1) 6869.106 6551.861 0.894341 0.078738 0.075403 4(1) 2(1) 6148.833 5865.083 0.895535 0.078762 0.075430 4(1) 3(1) 6098.915 5826.106 0.894619 0.078754 0.075430 5(1) 1(1) 6828.769 6506.019 0.893470 0.078750 0.075412 5(1) 2(1) 6108.497 5822.914 0.894664 0.078773 0.075440 5(1) 3(1) 6058.579 5782.073 0.893748 0.078765 0.075439 5(1) 4(1) 6022.951 5661.688 0.894181 0.078802 0.075468 6(1) 1(1) 6499.690 6214.826 0.892656 0.078703 0.075374 6(1) 2(1) 5779.417 5534.801 0.893850 0.078727 0.075402 6(1) 3(1) 5729.499 5491.896 0.892934 0.078719 0.075401 6(1) 4(1) 5693.872 5455.039 0.893367 0.078756 0.075430 6(1) 5(1) 5653.535 5409.306 0.892496 0.078768 0.075439 7(1) 1(1) 5356.560 5132.176 0.892656 0.078715 0.075504 7(1) 2(1) 4636.287 4451.759 0.893850 0.078739 0.075531 7(1) 3(1) 4586.369 4410.834 0.892934 0.078731 0.075531 7(1) 4(1) 4550.741 4355.471 0.893368 0.078768 0.075559 7(1) 5(1) 4510.405 4299.196 0.892496 0.078780 0.075569 7(1) 6(1) 4181.326 4035.665 0.891682 0.078733 0.075531 8(1) 1(1) 5317.653 5098.401 0.893067 0.078701 0.075431 8(1) 2(1) 4597.381 4402.335 0.894261 0.078725 0.075458 8(1) 3(1) 4547.462 4350.057 0.893345 0.078716 0.075458 8(1) 4(1) 4511.835 4338.580 0.893778 0.078753 0.075487 8(1) 5(1) 4471.499 4296.330 0.892907 0.078765 0.075496 8(1) 6(1) 4142.419 4001.408 0.892093 0.078719 0.075458 8(1) 7(1) 2999.289 2918.668 0.892093 0.078731 0.075588 9(1) 1(1) 5276.060 5055.664 0.895105 0.078649 0.075156 9(1) 2(1) 4555.787 4380.507 0.896299 0.078673 0.075183 9(1) 3(1) 4505.869 4338.679 0.895383 0.078665 0.075183 9(1) 4(1) 4470.241 4301.620 0.895817 0.078702 0.075212 9(1) 5(1) 4429.905 4244.969 0.894945 0.078714 0.075221 9(1) 6(1) 4100.825 3963.363 0.894131 0.078668 0.075183 9(1) 7(1) 2957.695 2878.293 0.894132 0.078679 0.075313 9(1) 8(1) 2918.789 2841.936 0.894542 0.078665 0.075240 10(1) 1(1) 5147.104 4933.217 0.893686 0.078697 0.075409 10(1) 2(1) 4426.831 4252.815 0.894880 0.078720 0.075436 10(1) 3(1) 4376.913 4208.596 0.893964 0.078712 0.075436 10(1) 4(1) 4341.286 4172.379 0.894397 0.078749 0.075464 10(1) 5(1) 4300.949 4122.670 0.893526 0.078761 0.075474 10(1) 6(1) 3971.870 3837.034 0.892712 0.078715 0.075436 10(1) 7(1) 2828.740 2751.917 0.892712 0.078727 0.075566 10(1) 8(1) 2789.833 2715.712 0.893123 0.078712 0.075493 10(1) 9(1) 2748.240 2671.417 0.895161 0.078661 0.075218 11(1) 1(1) 5126.453 4907.463 0.894467 0.078657 0.075285 11(1) 2(1) 4406.180 4225.052 0.895661 0.078681 0.075312 11(1) 3(1) 4356.262 4190.284 0.894745 0.078673 0.075312 11(1) 4(1) 4320.634 4151.114 0.895178 0.078710 0.075340 11(1) 5(1) 4280.298 4105.497 0.894307 0.078722 0.075350 11(1) 6(1) 3951.218 3813.739 0.893493 0.078675 0.075312 11(1) 7(1) 2808.088 2731.091 0.893493 0.078687 0.075442 11(1) 8(1) 2769.182 2697.043 0.893904 0.078673 0.075369 11(1) 9(1) 2727.588 2654.434 0.895942 0.078622 0.075094 11(1) 10(1) 2598.632 2530.024 0.894523 0.078669 0.075347 12(1) 1(1) 5068.483 4851.983 0.895840 0.078656 0.075313 12(1) 2(1) 4348.210 4177.576 0.897034 0.078680 0.075341 12(1) 3(1) 4298.292 4135.522 0.896118 0.078672 0.075340 12(1) 4(1) 4262.664 4095.541 0.896551 0.078709 0.075369 12(1) 5(1) 4222.328 4050.580 0.895680 0.078721 0.075378 12(1) 6(1) 3893.248 3760.449 0.894866 0.078674 0.075340 12(1) 7(1) 2750.118 2676.978 0.894866 0.078686 0.075470 12(1) 8(1) 2711.212 2644.572 0.895277 0.078672 0.075397 12(1) 9(1) 2669.618 2598.197 0.897315 0.078621 0.075122 12(1) 10(1) 2540.662 2477.568 0.895896 0.078668 0.075375 12(1) 11(1) 2520.011 2449.790 0.896677 0.078628 0.075251 13(1) 1(1) 5047.770 4833.179 0.894022 0.078655 0.075337 13(1) 2(1) 4327.498 4153.693 0.895216 0.078679 0.075364 13(1) 3(1) 4277.579 4111.353 0.894300 0.078671 0.075363 13(1) 4(1) 4241.952 4073.759 0.894733 0.078708 0.075392 13(1) 5(1) 4201.616 4027.225 0.893862 0.078720 0.075401 13(1) 6(1) 3872.536 3738.977 0.893048 0.078673 0.075364 13(1) 7(1) 2729.406 2650.453 0.893048 0.078685 0.075493 13(1) 8(1) 2690.499 2621.521 0.893459 0.078671 0.075420 13(1) 9(1) 2648.906 2581.806 0.895497 0.078619 0.075145 13(1) 10(1) 2519.950 2454.656 0.894078 0.078667 0.075398 13(1) 11(1) 2499.299 2428.365 0.894859 0.078627 0.075274 13(1) 12(1) 2441.329 2382.089 0.896232 0.078626 0.075303 14(1) 1(1) 4933.946 4725.683 0.897544 0.078646 0.075277 14(1) 2(1) 4213.673 4044.714 0.898738 0.078670 0.075304 14(1) 3(1) 4163.755 4001.035 0.897822 0.078662 0.075304 14(1) 4(1) 4128.127 3965.758 0.898255 0.078699 0.075332 14(1) 5(1) 4087.791 3918.077 0.897384 0.078711 0.075342 14(1) 6(1) 3758.712 3625.007 0.896570 0.078665 0.075304 14(1) 7(1) 2615.581 2542.041 0.896570 0.078676 0.075434 14(1) 8(1) 2576.675 2510.747 0.896981 0.078662 0.075361 14(1) 9(1) 2535.081 2474.942 0.899019 0.078611 0.075086 14(1) 10(1) 2406.126 2347.696 0.897600 0.078658 0.075338 14(1) 11(1) 2385.474 2318.627 0.898381 0.078618 0.075215 14(1) 12(1) 2327.504 2269.828 0.899754 0.078618 0.075243 14(1) 13(1) 2306.792 2248.605 0.897936 0.078616 0.075266 15(1) 1(1) 4872.364 4656.097 0.893213 0.078444 0.075289 15(1) 2(1) 4152.091 3978.773 0.894406 0.078468 0.075316 15(1) 3(1) 4102.173 3935.926 0.893490 0.078460 0.075315 15(1) 4(1) 4066.546 3902.245 0.893924 0.078497 0.075344 15(1) 5(1) 4026.209 3856.053 0.893052 0.078509 0.075353 15(1) 6(1) 3697.130 3560.841 0.892239 0.078462 0.075315 15(1) 7(1) 2554.000 2475.618 0.892239 0.078474 0.075445 15(1) 8(1) 2515.093 2444.388 0.892649 0.078460 0.075372 15(1) 9(1) 2473.500 2399.256 0.894688 0.078409 0.075097 15(1) 10(1) 2344.544 2275.617 0.893268 0.078456 0.075350 15(1) 11(1) 2323.892 2254.745 0.894050 0.078416 0.075226 15(1) 12(1) 2265.923 2197.973 0.895423 0.078416 0.075254 15(1) 13(1) 2245.210 2174.980 0.893604 0.078414 0.075278 15(1) 14(1) 2131.386 2070.162 0.897126 0.078406 0.075218 16(1) 1(1) 4845.045 4637.696 0.889150 0.078527 0.075057 16(1) 2(1) 4124.773 3963.313 0.890344 0.078551 0.075084 16(1) 3(1) 4074.855 3919.939 0.889428 0.078542 0.075084 16(1) 4(1) 4039.227 3882.084 0.889861 0.078579 0.075112 16(1) 5(1) 3998.891 3836.636 0.888990 0.078591 0.075122 16(1) 6(1) 3669.811 3545.576 0.888176 0.078545 0.075084 16(1) 7(1) 2526.681 2460.786 0.888176 0.078557 0.075213 16(1) 8(1) 2487.774 2426.979 0.888587 0.078542 0.075141 16(1) 9(1) 2446.181 2387.292 0.890625 0.078491 0.074865 16(1) 10(1) 2317.225 2260.967 0.889206 0.078538 0.075118 16(1) 11(1) 2296.574 2238.474 0.889987 0.078499 0.074994 16(1) 12(1) 2238.604 2186.998 0.891360 0.078498 0.075023 16(1) 13(1) 2217.892 2162.550 0.889542 0.078497 0.075046 16(1) 14(1) 2104.067 2053.911 0.893064 0.078488 0.074986 16(1) 15(1) 2042.485 1984.804 0.888733 0.078286 0.074998 17(1) 1(1) 4716.668 4528.701 0.894160 0.078615 0.075302 17(1) 2(1) 3996.395 3849.366 0.895354 0.078639 0.075330 17(1) 3(1) 3946.477 3805.960 0.894438 0.078631 0.075329 17(1) 4(1) 3910.849 3768.128 0.894871 0.078668 0.075358 17(1) 5(1) 3870.513 3721.336 0.894000 0.078679 0.075367 17(1) 6(1) 3541.433 3427.149 0.893186 0.078633 0.075329 17(1) 7(1) 2398.303 2345.627 0.893186 0.078645 0.075459 17(1) 8(1) 2359.397 2315.499 0.893596 0.078631 0.075386 17(1) 9(1) 2317.803 2277.153 0.895635 0.078579 0.075111 17(1) 10(1) 2188.847 2150.911 0.894216 0.078626 0.075364 17(1) 11(1) 2168.196 2126.763 0.894997 0.078587 0.075240 17(1) 12(1) 2110.226 2075.095 0.896370 0.078586 0.075268 17(1) 13(1) 2089.514 2051.677 0.894552 0.078585 0.075291 17(1) 14(1) 1975.689 1940.257 0.898073 0.078576 0.075232 17(1) 15(1) 1914.107 1873.697 0.893742 0.078374 0.075243 17(1) 16(1) 1886.789 1857.783 0.889680 0.078457 0.075012 18(1) 1(1) 4602.216 4407.758 0.894501 0.078507 0.075158 18(1) 2(1) 3881.944 3728.104 0.895695 0.078531 0.075185 18(1) 3(1) 3832.025 3685.037 0.894779 0.078523 0.075185 18(1) 4(1) 3796.398 3647.606 0.895212 0.078560 0.075213 18(1) 5(1) 3756.062 3601.777 0.894341 0.078572 0.075223 18(1) 6(1) 3426.982 3311.131 0.893527 0.078526 0.075185 18(1) 7(1) 2283.852 2225.223 0.893527 0.078537 0.075314 18(1) 8(1) 2244.945 2189.223 0.893937 0.078523 0.075242 18(1) 9(1) 2203.352 2155.834 0.895976 0.078472 0.074967 18(1) 10(1) 2074.396 2029.253 0.894557 0.078519 0.075219 18(1) 11(1) 2053.745 2007.366 0.895338 0.078479 0.075095 18(1) 12(1) 1995.775 1953.937 0.896711 0.078479 0.075124 18(1) 13(1) 1975.063 1932.201 0.894893 0.078477 0.075147 18(1) 14(1) 1861.238 1820.355 0.898414 0.078469 0.075087 18(1) 15(1) 1799.656 1753.407 0.894083 0.078267 0.075099 18(1) 16(1) 1772.338 1738.353 0.890021 0.078349 0.074867 18(1) 17(1) 1643.960 1625.953 0.895030 0.078437 0.075113 19(1) 1(1) 4555.725 4367.505 0.894441 0.078510 0.075172 19(1) 2(1) 3835.453 3688.123 0.895635 0.078534 0.075199 19(1) 3(1) 3785.534 3644.564 0.894719 0.078526 0.075199 19(1) 4(1) 3749.907 3608.205 0.895152 0.078563 0.075227 19(1) 5(1) 3709.571 3562.830 0.894281 0.078574 0.075236 19(1) 6(1) 3380.491 3270.615 0.893467 0.078528 0.075199 19(1) 7(1) 2237.361 2188.483 0.893467 0.078540 0.075328 19(1) 8(1) 2198.454 2155.055 0.893878 0.078526 0.075255 19(1) 9(1) 2156.861 2116.162 0.895916 0.078474 0.074980 19(1) 10(1) 2027.905 1988.776 0.894497 0.078521 0.075233 19(1) 11(1) 2007.254 1966.698 0.895278 0.078482 0.075109 19(1) 12(1) 1949.284 1914.188 0.896651 0.078481 0.075138 19(1) 13(1) 1928.572 1891.004 0.894833 0.078480 0.075161 19(1) 14(1) 1814.747 1779.986 0.898355 0.078471 0.075101 19(1) 15(1) 1753.165 1713.175 0.894023 0.078269 0.075113 19(1) 16(1) 1725.847 1698.326 0.889961 0.078352 0.074881 19(1) 17(1) 1597.469 1585.644 0.894971 0.078440 0.075126 19(1) 18(1) 1483.017 1466.909 0.895312 0.078332 0.074982 20(1) 1(1) 4220.316 4028.634 0.897210 0.078607 0.075266 20(1) 2(1) 3500.044 3351.119 0.898404 0.078631 0.075294 20(1) 3(1) 3450.126 3308.195 0.897488 0.078623 0.075293 20(1) 4(1) 3414.498 3270.411 0.897921 0.078660 0.075322 20(1) 5(1) 3374.162 3224.579 0.897050 0.078672 0.075331 20(1) 6(1) 3045.082 2932.959 0.896236 0.078625 0.075293 20(1) 7(1) 1901.952 1849.937 0.896236 0.078637 0.075423 20(1) 8(1) 1863.045 1817.078 0.896647 0.078623 0.075350 20(1) 9(1) 1821.452 1779.490 0.898685 0.078572 0.075075 20(1) 10(1) 1692.496 1652.047 0.897266 0.078619 0.075328 20(1) 11(1) 1671.845 1628.849 0.898047 0.078579 0.075204 20(1) 12(1) 1613.875 1575.701 0.899420 0.078578 0.075232 20(1) 13(1) 1593.163 1553.021 0.897602 0.078577 0.075255 20(1) 14(1) 1479.338 1442.183 0.901124 0.078568 0.075196 20(1) 15(1) 1417.756 1370.651 0.896792 0.078366 0.075207 20(1) 16(1) 1390.438 1357.733 0.892730 0.078449 0.074976 20(1) 17(1) 1262.060 1246.133 0.897740 0.078537 0.075221 20(1) 18(1) 1147.609 1124.956 0.898081 0.078429 0.075077 20(1) 19(1) 1101.118 1085.561 0.898021 0.078432 0.075091 21(1) 1(1) 4083.282 3903.041 0.915623 0.078712 0.075319 21(1) 2(1) 3363.010 3224.777 0.916817 0.078736 0.075347 21(1) 3(1) 3313.092 3181.932 0.915901 0.078728 0.075346 21(1) 4(1) 3277.464 3143.966 0.916334 0.078765 0.075375 21(1) 5(1) 3237.128 3098.701 0.915463 0.078777 0.075384 21(1) 6(1) 2908.048 2808.559 0.914649 0.078730 0.075346 21(1) 7(1) 1764.918 1723.858 0.914649 0.078742 0.075476 21(1) 8(1) 1726.012 1691.129 0.915060 0.078728 0.075403 21(1) 9(1) 1684.418 1651.245 0.917098 0.078677 0.075128 21(1) 10(1) 1555.462 1526.221 0.915679 0.078724 0.075381 21(1) 11(1) 1534.811 1504.339 0.916460 0.078684 0.075257 21(1) 12(1) 1476.841 1449.475 0.917833 0.078683 0.075285 21(1) 13(1) 1456.129 1427.476 0.916015 0.078682 0.075308 21(1) 14(1) 1342.304 1317.464 0.919537 0.078673 0.075249 21(1) 15(1) 1280.722 1246.792 0.915205 0.078471 0.075260 21(1) 16(1) 1253.404 1233.791 0.911143 0.078554 0.075029 21(1) 17(1) 1125.026 1121.470 0.916153 0.078642 0.075274 21(1) 18(1) 1010.575 998.979 0.916494 0.078534 0.075130 21(1) 19(1) 964.084 958.893 0.916434 0.078537 0.075143 21(1) 20(1) 628.675 621.353 0.919203 0.078634 0.075238 22(1) 1(1) 4049.415 3865.190 0.893532 0.078599 0.075296 22(1) 2(1) 3329.143 3185.046 0.894726 0.078623 0.075324 22(1) 3(1) 3279.224 3142.037 0.893810 0.078615 0.075323 22(1) 4(1) 3243.597 3107.998 0.894244 0.078652 0.075352 22(1) 5(1) 3203.261 3062.017 0.893372 0.078664 0.075361 22(1) 6(1) 2874.181 2774.504 0.892559 0.078617 0.075323 22(1) 7(1) 1731.051 1682.276 0.892559 0.078629 0.075453 22(1) 8(1) 1692.144 1650.332 0.892969 0.078615 0.075380 22(1) 9(1) 1650.551 1606.931 0.895008 0.078564 0.075105 22(1) 10(1) 1521.595 1488.676 0.893588 0.078611 0.075358 22(1) 11(1) 1500.944 1455.661 0.894369 0.078571 0.075234 H 22(1) 12(1) 1442.974 1414.268 0.895743 0.078570 0.075262 H 22(1) 13(1) 1422.262 1383.252 0.893924 0.078569 0.075286 22(1) 14(1) 1308.437 1280.070 0.897446 0.078561 0.075226 22(1) 15(1) 1246.855 1206.901 0.893115 0.078358 0.075237 H 22(1) 16(1) 1219.537 1201.231 0.889053 0.078441 0.075006 22(1) 17(1) 1091.159 1082.401 0.894062 0.078529 0.075251 22(1) 18(1) 976.707 957.049 0.894403 0.078422 0.075107 22(1) 19(1) 930.217 923.576 0.894343 0.078424 0.075121 22(1) 20(1) 594.808 576.575 0.897112 0.078521 0.075215 22(1) 21(1) 457.774 453.763 0.915525 0.078626 0.075268 23(1) 1(1) 4041.902 3880.033 0.890887 0.078625 0.075309 23(1) 2(1) 3321.630 3201.399 0.892080 0.078648 0.075336 23(1) 3(1) 3271.711 3158.378 0.891165 0.078640 0.075336 23(1) 4(1) 3236.084 3122.923 0.891598 0.078677 0.075364 23(1) 5(1) 3195.748 3077.588 0.890727 0.078689 0.075373 23(1) 6(1) 2866.668 2794.012 0.889913 0.078643 0.075336 23(1) 7(1) 1723.538 1699.189 0.889913 0.078655 0.075465 23(1) 8(1) 1684.631 1666.942 0.890323 0.078640 0.075392 23(1) 9(1) 1643.038 1629.067 0.892362 0.078589 0.075117 23(1) 10(1) 1514.082 1502.996 0.890942 0.078636 0.075370 23(1) 11(1) 1493.431 1477.342 0.891724 0.078597 0.075246 23(1) 12(1) 1435.461 1428.462 0.893097 0.078596 0.075275 23(1) 13(1) 1414.749 1399.905 0.891278 0.078595 0.075298 23(1) 14(1) 1300.924 1295.991 0.894800 0.078586 0.075238 23(1) 15(1) 1239.342 1223.904 0.890469 0.078384 0.075250 23(1) 16(1) 1212.024 1212.867 0.886407 0.078466 0.075018 23(1) 17(1) 1083.646 1102.518 0.891416 0.078554 0.075264 23(1) 18(1) 969.195 974.669 0.891757 0.078447 0.075119 23(1) 19(1) 922.704 941.448 0.891697 0.078449 0.075133 23(1) 20(1) 587.295 593.111 0.894467 0.078547 0.075228 23(1) 21(1) 450.261 471.629 0.912879 0.078652 0.075281 23(1) 22(1) 416.394 433.956 0.890789 0.078539 0.075258 24(1) 1(1) 3958.383 3773.549 0.874195 0.078706 0.075488 24(1) 2(1) 3238.110 3095.136 0.875389 0.078729 0.075515 24(1) 3(1) 3188.192 3052.409 0.874473 0.078721 0.075514 24(1) 4(1) 3152.564 3014.808 0.874906 0.078758 0.075543 24(1) 5(1) 3112.228 2969.534 0.874035 0.078770 0.075552 24(1) 6(1) 2783.149 2678.216 0.873221 0.078724 0.075515 24(1) 7(1) 1640.018 1595.215 0.873221 0.078736 0.075644 24(1) 8(1) 1601.112 1560.660 0.873631 0.078721 0.075571 24(1) 9(1) 1559.518 1522.216 0.875670 0.078670 0.075296 24(1) 10(1) 1430.563 1395.474 0.874251 0.078717 0.075549 24(1) 11(1) 1409.911 1373.295 0.875032 0.078678 0.075425 24(1) 12(1) 1351.941 1322.652 0.876405 0.078677 0.075454 24(1) 13(1) 1331.229 1298.008 0.874587 0.078676 0.075477 24(1) 14(1) 1217.404 1187.185 0.878108 0.078667 0.075417 24(1) 15(1) 1155.823 1119.268 0.873777 0.078465 0.075429 24(1) 16(1) 1128.504 1105.772 0.869715 0.078547 0.075197 24(1) 17(1) 1000.126 991.425 0.874724 0.078635 0.075442 24(1) 18(1) 885.675 870.335 0.875065 0.078528 0.075298 24(1) 19(1) 839.184 828.851 0.875006 0.078530 0.075312 24(1) 20(1) 503.775 492.620 0.877775 0.078628 0.075406 24(1) 21(1) 366.741 371.664 0.896188 0.078733 0.075459 24(1) 22(1) 332.874 325.663 0.874097 0.078620 0.075437 24(1) 23(1) 325.361 342.065 0.871451 0.078645 0.075449 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20846D+03 kJ/mol ZPE(anh)= 0.20581D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.32145D-35 0.97166D-35 QZvib 0.10668D+02 0.11046D+02 Energy 0.22384D+03 0.22125D+03 kJ/mol Enthalpy 0.22632D+03 0.22373D+03 kJ/mol Entropy 0.31481D+03 0.31530D+03 J/(mol K) Sp.Heat(V) 0.78567D+02 0.79525D+02 J/(mol K) Sp.Heat(P) 0.86882D+02 0.87840D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.32145D-35 0.97166D-35 QZvib 0.10668D+02 0.11046D+02 Energy 0.22384D+03 0.22125D+03 kJ/mol Enthalpy 0.22632D+03 0.22373D+03 kJ/mol Entropy 0.31481D+03 0.31530D+03 J/(mol K) Sp.Heat(V) 0.78567D+02 0.79525D+02 J/(mol K) Sp.Heat(P) 0.86882D+02 0.87840D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.15686D-19 0.31617D-19 QZvib 0.93966D+02 0.99984D+02 Energy 0.24332D+03 0.24102D+03 kJ/mol Enthalpy 0.24748D+03 0.24518D+03 kJ/mol Entropy 0.36823D+03 0.36944D+03 J/(mol K) Sp.Heat(V) 0.11322D+03 0.11497D+03 J/(mol K) Sp.Heat(P) 0.12153D+03 0.12329D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.21278D-06 0.34014D-06 QZvib 0.16468D+05 0.19128D+05 Energy 0.31427D+03 0.31299D+03 kJ/mol Enthalpy 0.32258D+03 0.32130D+03 kJ/mol Entropy 0.47032D+03 0.47294D+03 J/(mol K) Sp.Heat(V) 0.16396D+03 0.16613D+03 J/(mol K) Sp.Heat(P) 0.17227D+03 0.17445D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.83806D-01 0.12960D+00 QZvib 0.15220D+07 0.19023D+07 Energy 0.40311D+03 0.40285D+03 kJ/mol Enthalpy 0.41558D+03 0.41532D+03 kJ/mol Entropy 0.54540D+03 0.54885D+03 J/(mol K) Sp.Heat(V) 0.18867D+03 0.19050D+03 J/(mol K) Sp.Heat(P) 0.19698D+03 0.19881D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.27449D+03 0.42548D+03 QZvib 0.76365D+08 0.10090D+09 Energy 0.50101D+03 0.50154D+03 kJ/mol Enthalpy 0.51764D+03 0.51817D+03 kJ/mol Entropy 0.60403D+03 0.60794D+03 J/(mol K) Sp.Heat(V) 0.20161D+03 0.20297D+03 J/(mol K) Sp.Heat(P) 0.20992D+03 0.21129D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.203930D-01 -0.931900D-02 -0.152339D-02 2(1) -0.374088D-02 -0.204087D-02 -0.158663D-01 3(1) 0.797701D-02 0.180563D-01 0.655657D-03 4(1) -0.111464D-02 -0.477890D-02 -0.255473D-01 5(1) 0.974305D-02 0.274867D-01 -0.858018D-02 6(1) -0.245720D-03 0.593536D-02 -0.789557D-02 7(1) -0.596638D-02 0.501659D-02 0.711544D-04 8(1) 0.158185D-02 -0.532373D-02 0.100170D-02 9(1) -0.733306D-02 0.295610D-02 0.175943D-02 10(1) -0.267768D-02 -0.452802D-03 0.214974D-02 11(1) 0.706908D-02 0.762194D-02 0.179870D-02 12(1) -0.221994D-01 -0.210866D-01 0.154542D-02 13(1) -0.194309D-01 -0.150993D-01 -0.137128D-02 14(1) -0.762054D-02 -0.298797D-04 -0.177480D-01 15(1) -0.828419D-01 -0.299884D-01 -0.187855D-02 16(1) 0.159395D-01 0.616888D-02 -0.106650D-02 17(1) -0.956643D-02 0.289209D-02 -0.971100D-02 18(1) -0.256934D-01 0.435318D-03 0.489868D-02 19(1) 0.380616D-01 0.672187D-02 0.310072D-03 20(1) -0.353628D-01 0.848226D-02 0.465449D-02 21(1) -0.315663D-01 0.225449D-01 0.242100D-01 22(1) -0.801809D-02 -0.178341D-03 0.200173D+00 23(1) 0.229206D-01 -0.411475D-01 0.158448D+00 24(1) -0.949493D-02 -0.177670D-01 0.994163D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.628008D-02 0.220678D-02 0.334985D-03 2(2) -0.695821D-03 -0.239415D-02 -0.429440D-03 3(2) -0.445303D-03 -0.143428D-02 -0.204136D-04 4(2) 0.121856D-03 0.202556D-02 0.116592D-02 5(2) -0.312589D-03 0.932282D-03 -0.888354D-03 6(2) 0.955915D-03 0.928749D-03 -0.123482D-02 7(2) -0.146830D-03 0.860482D-03 -0.814646D-04 8(2) -0.133369D-02 -0.401672D-02 0.852411D-03 9(2) -0.145329D-02 0.277952D-02 -0.209845D-02 10(2) -0.154591D-03 -0.339815D-03 0.165786D-03 11(2) -0.554929D-03 0.333518D-03 0.275707D-03 12(2) -0.207174D-02 0.137931D-02 0.547156D-03 13(2) -0.354544D-03 0.658242D-04 0.980575D-05 14(2) 0.335771D-03 -0.425251D-03 -0.216517D-03 15(2) 0.615566D-02 0.322607D-02 0.177983D-03 16(2) -0.346229D-02 0.895147D-03 0.266878D-03 17(2) 0.992175D-03 -0.403406D-03 -0.478053D-03 18(2) -0.400336D-03 0.115079D-02 0.374410D-03 19(2) -0.156387D-02 0.382192D-02 -0.291462D-03 20(2) -0.658323D-03 0.148831D-03 0.723238D-04 21(2) -0.111887D-02 -0.127814D-03 -0.116111D-03 22(2) -0.132343D-03 0.208390D-01 0.121485D-02 23(2) 0.388865D-03 0.219582D-01 -0.909653D-03 24(2) 0.309807D-01 -0.102478D-01 -0.135633D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.569041D-05 0.837141D-05 -0.398659D-04 3(1) 1(1) -0.644454D-04 -0.101210D-04 -0.529016D-05 3(1) 2(1) 0.309180D-03 0.187791D-03 0.258435D-02 4(1) 1(1) -0.343185D-03 0.725038D-04 -0.206783D-03 4(1) 2(1) 0.176912D-03 0.109811D-02 0.203881D-03 4(1) 3(1) -0.377333D-04 -0.532480D-06 -0.106441D-02 5(1) 1(1) 0.101810D-02 -0.113435D-03 -0.114153D-03 5(1) 2(1) 0.297314D-04 0.259590D-03 -0.847973D-04 5(1) 3(1) -0.244566D-04 0.257431D-03 -0.271001D-03 5(1) 4(1) 0.112620D-03 0.657789D-03 -0.199734D-02 6(1) 1(1) -0.124606D-04 0.424782D-05 0.342517D-05 6(1) 2(1) -0.272367D-03 -0.178434D-03 0.397824D-03 6(1) 3(1) -0.251246D-03 -0.195683D-03 0.115105D-04 6(1) 4(1) 0.170365D-04 -0.479979D-04 0.922786D-04 6(1) 5(1) 0.598282D-05 -0.141025D-03 0.199394D-03 7(1) 1(1) -0.330875D-03 0.268683D-04 0.200224D-04 7(1) 2(1) -0.372442D-04 -0.403484D-04 -0.219271D-03 7(1) 3(1) 0.115129D-03 0.787377D-04 -0.663535D-05 7(1) 4(1) -0.246934D-03 0.398658D-03 0.331021D-02 7(1) 5(1) 0.770149D-03 -0.238389D-02 0.780485D-03 7(1) 6(1) 0.561833D-04 0.103560D-03 -0.100507D-03 8(1) 1(1) -0.148434D-03 -0.177136D-03 -0.135847D-04 8(1) 2(1) 0.188977D-03 -0.568753D-04 0.248423D-02 8(1) 3(1) 0.177569D-03 -0.103184D-02 0.139353D-03 8(1) 4(1) -0.727703D-04 0.405772D-04 -0.490899D-03 8(1) 5(1) 0.277263D-03 -0.843984D-04 -0.140328D-03 8(1) 6(1) -0.956721D-04 0.742293D-05 -0.189165D-03 8(1) 7(1) -0.182257D-02 -0.222182D-02 -0.234457D-02 9(1) 1(1) 0.739087D-03 0.667658D-03 0.343189D-04 9(1) 2(1) 0.435858D-04 0.873507D-04 0.139248D-02 9(1) 3(1) -0.342645D-03 -0.102855D-02 0.129660D-04 9(1) 4(1) -0.500558D-04 -0.222180D-03 -0.103406D-03 9(1) 5(1) -0.589453D-03 0.458737D-03 0.169558D-03 9(1) 6(1) -0.179494D-04 -0.773864D-04 0.587366D-04 9(1) 7(1) 0.374865D-02 0.277866D-02 -0.635832D-03 9(1) 8(1) 0.299680D-02 0.554483D-02 -0.773113D-03 10(1) 1(1) 0.331330D-04 -0.299145D-04 -0.131061D-04 10(1) 2(1) 0.748119D-03 -0.144883D-02 -0.364072D-03 10(1) 3(1) -0.568230D-04 0.433768D-04 0.128376D-02 10(1) 4(1) -0.765906D-03 -0.288751D-03 -0.331251D-03 10(1) 5(1) -0.337619D-03 -0.156764D-03 0.129932D-02 10(1) 6(1) 0.161092D-03 0.109453D-04 0.288773D-03 10(1) 7(1) 0.738133D-04 0.289566D-03 -0.660784D-03 10(1) 8(1) 0.273059D-03 0.423123D-03 -0.104674D-02 10(1) 9(1) 0.227267D-03 -0.810269D-03 0.295030D-02 11(1) 1(1) 0.196170D-02 -0.126699D-03 -0.578113D-04 11(1) 2(1) -0.114719D-03 -0.474044D-03 -0.949171D-03 11(1) 3(1) -0.612594D-04 0.656460D-03 0.322245D-03 11(1) 4(1) -0.199558D-03 -0.214496D-03 -0.109494D-02 11(1) 5(1) 0.718005D-03 0.127570D-02 -0.291177D-03 11(1) 6(1) -0.425930D-03 -0.437365D-03 0.566828D-03 11(1) 7(1) -0.852022D-03 0.718255D-04 -0.110120D-04 11(1) 8(1) 0.183291D-02 -0.109169D-02 -0.183056D-03 11(1) 9(1) -0.528508D-03 0.125983D-02 -0.808635D-06 11(1) 10(1) -0.131140D-03 0.234568D-03 -0.128447D-03 12(1) 1(1) -0.141287D-02 -0.379877D-03 0.860504D-04 12(1) 2(1) -0.446118D-03 -0.203834D-03 0.627573D-03 12(1) 3(1) -0.285716D-04 -0.898400D-03 0.426563D-04 12(1) 4(1) 0.133142D-04 0.486071D-03 -0.157985D-03 12(1) 5(1) -0.104897D-02 0.519296D-03 -0.503247D-03 12(1) 6(1) -0.821683D-03 -0.422006D-03 0.221230D-03 12(1) 7(1) 0.129960D-02 -0.112561D-02 0.131882D-02 12(1) 8(1) 0.473262D-03 0.377851D-04 -0.217169D-03 12(1) 9(1) 0.167200D-02 -0.236718D-02 0.120481D-02 12(1) 10(1) -0.213410D-03 0.577099D-03 0.222204D-03 12(1) 11(1) 0.201356D-02 -0.246504D-02 0.876716D-05 13(1) 1(1) -0.693306D-03 -0.239850D-03 -0.119212D-03 13(1) 2(1) 0.436408D-03 -0.351936D-03 -0.896206D-04 13(1) 3(1) 0.705374D-04 -0.157421D-03 0.504612D-03 13(1) 4(1) 0.347381D-03 -0.115068D-02 -0.695962D-03 13(1) 5(1) -0.170562D-03 -0.237320D-04 0.101004D-02 13(1) 6(1) 0.293499D-03 0.117429D-03 0.101209D-03 13(1) 7(1) 0.723236D-03 -0.660737D-04 -0.219651D-02 13(1) 8(1) 0.656191D-03 0.165288D-03 -0.109062D-03 13(1) 9(1) 0.110172D-02 -0.822425D-03 -0.125758D-02 13(1) 10(1) 0.400833D-03 -0.993131D-03 0.406918D-05 13(1) 11(1) 0.965383D-03 -0.127696D-02 -0.287879D-03 13(1) 12(1) -0.267044D-02 0.202911D-02 0.472281D-04 14(1) 1(1) 0.102275D-03 -0.257092D-03 0.407932D-04 14(1) 2(1) 0.782912D-03 0.157053D-02 -0.636356D-03 14(1) 3(1) 0.403712D-03 0.936713D-03 -0.162029D-02 14(1) 4(1) 0.226323D-03 0.240666D-03 -0.798036D-04 14(1) 5(1) 0.158763D-03 0.776847D-03 -0.148359D-02 14(1) 6(1) 0.189763D-02 0.465552D-03 0.315062D-03 14(1) 7(1) -0.555282D-04 -0.408415D-03 0.714121D-03 14(1) 8(1) 0.277466D-03 -0.142803D-03 0.867922D-03 14(1) 9(1) 0.536965D-03 -0.257547D-04 0.619025D-03 14(1) 10(1) 0.603526D-03 -0.203530D-03 0.125414D-03 14(1) 11(1) 0.482631D-03 -0.321712D-03 -0.100125D-02 14(1) 12(1) -0.860935D-03 0.484104D-04 -0.192520D-03 14(1) 13(1) -0.547533D-03 0.429674D-03 -0.204014D-03 15(1) 1(1) -0.265924D-03 0.704353D-03 0.105397D-03 15(1) 2(1) 0.174444D-03 0.174537D-03 0.985468D-03 15(1) 3(1) -0.479104D-03 -0.820158D-03 -0.886270D-04 15(1) 4(1) 0.629852D-03 0.475349D-03 0.230682D-02 15(1) 5(1) -0.184077D-02 -0.208695D-02 0.411794D-03 15(1) 6(1) -0.114778D-03 -0.961113D-04 0.181751D-03 15(1) 7(1) 0.928697D-04 0.823576D-03 0.795963D-04 15(1) 8(1) 0.139995D-03 -0.727616D-04 0.317513D-04 15(1) 9(1) -0.489381D-03 -0.219357D-02 -0.411019D-04 15(1) 10(1) 0.214753D-03 -0.550834D-04 0.394630D-03 15(1) 11(1) -0.114814D-02 -0.188361D-02 -0.221408D-03 15(1) 12(1) 0.154369D-02 0.636412D-03 0.533331D-03 15(1) 13(1) 0.103030D-02 0.504416D-03 -0.796792D-03 15(1) 14(1) -0.555632D-03 -0.389107D-03 0.644798D-03 16(1) 1(1) -0.125758D-03 0.924906D-03 0.858850D-04 16(1) 2(1) 0.448983D-04 0.105346D-03 0.835534D-03 16(1) 3(1) -0.715879D-04 -0.824779D-03 -0.171090D-03 16(1) 4(1) 0.272529D-04 0.241943D-03 0.100105D-02 16(1) 5(1) 0.235889D-03 -0.945424D-03 -0.442935D-04 16(1) 6(1) 0.141303D-03 0.164596D-03 -0.162230D-03 16(1) 7(1) -0.100418D-04 -0.104424D-02 0.196131D-04 16(1) 8(1) -0.430223D-03 0.407943D-03 0.177754D-03 16(1) 9(1) -0.120742D-02 0.114978D-02 0.237281D-03 16(1) 10(1) 0.291661D-03 0.118069D-03 -0.293236D-04 16(1) 11(1) -0.210952D-02 0.218331D-02 0.183741D-04 16(1) 12(1) 0.162839D-02 -0.152843D-02 -0.226154D-03 16(1) 13(1) 0.803505D-03 -0.715570D-03 -0.292651D-03 16(1) 14(1) 0.370138D-03 -0.746451D-03 0.283810D-03 16(1) 15(1) 0.184962D-02 -0.322794D-03 0.961406D-04 17(1) 1(1) 0.158248D-03 0.476762D-04 0.209375D-04 17(1) 2(1) 0.451414D-03 -0.168081D-03 -0.476463D-03 17(1) 3(1) 0.775811D-03 0.505550D-03 0.100351D-03 17(1) 4(1) -0.922587D-03 0.495159D-03 -0.977844D-04 17(1) 5(1) -0.351992D-03 0.238362D-03 0.964387D-03 17(1) 6(1) 0.128496D-02 0.263749D-04 0.646272D-03 17(1) 7(1) 0.203257D-03 -0.220976D-04 0.194100D-03 17(1) 8(1) -0.282576D-03 0.548946D-04 0.666276D-03 17(1) 9(1) -0.128031D-04 -0.155495D-03 -0.250001D-03 17(1) 10(1) -0.186979D-02 -0.378648D-03 0.398070D-03 17(1) 11(1) 0.138040D-03 -0.208471D-03 0.597664D-03 17(1) 12(1) 0.120220D-03 0.700843D-04 0.227128D-03 17(1) 13(1) -0.386701D-03 -0.559224D-03 0.141715D-04 17(1) 14(1) 0.799813D-03 0.130582D-02 0.756939D-04 17(1) 15(1) 0.119767D-02 0.596708D-03 -0.625409D-03 17(1) 16(1) -0.309383D-03 -0.666898D-05 -0.493301D-03 18(1) 1(1) 0.640925D-03 -0.242049D-03 -0.570551D-04 18(1) 2(1) -0.114312D-03 -0.110307D-03 -0.469337D-03 18(1) 3(1) 0.166002D-03 0.479592D-03 0.467034D-03 18(1) 4(1) 0.157501D-02 -0.104435D-02 -0.182312D-03 18(1) 5(1) 0.424875D-03 -0.988165D-04 -0.530771D-03 18(1) 6(1) 0.485483D-03 0.120927D-03 0.540775D-04 18(1) 7(1) -0.162216D-04 0.126729D-03 -0.331480D-03 18(1) 8(1) -0.890430D-03 -0.167496D-03 -0.235017D-02 18(1) 9(1) -0.130452D-04 -0.792688D-03 0.734461D-04 18(1) 10(1) 0.135267D-02 0.719543D-03 0.570789D-03 18(1) 11(1) 0.122759D-02 0.495952D-03 0.439580D-04 18(1) 12(1) -0.466739D-03 0.244550D-03 0.509536D-03 18(1) 13(1) -0.318982D-03 0.991416D-03 0.581991D-04 18(1) 14(1) -0.504678D-03 -0.778419D-03 -0.827368D-03 18(1) 15(1) 0.708595D-03 0.354479D-03 0.363364D-03 18(1) 16(1) 0.189396D-03 -0.471767D-03 0.149532D-03 18(1) 17(1) 0.923958D-03 0.121172D-02 -0.779567D-03 19(1) 1(1) -0.686393D-03 0.309048D-03 0.108647D-04 19(1) 2(1) 0.301884D-03 0.919245D-03 0.127659D-03 19(1) 3(1) 0.534354D-05 -0.315141D-03 0.332766D-04 19(1) 4(1) 0.703955D-03 -0.587194D-03 0.171027D-03 19(1) 5(1) 0.279428D-03 -0.392517D-03 -0.226565D-03 19(1) 6(1) -0.516834D-03 -0.610796D-03 0.782579D-03 19(1) 7(1) -0.785157D-04 -0.333280D-03 -0.153432D-03 19(1) 8(1) 0.103971D-02 0.684776D-03 -0.217077D-02 19(1) 9(1) 0.381082D-03 0.825284D-03 -0.169212D-05 19(1) 10(1) 0.111798D-02 0.670962D-03 -0.244936D-03 19(1) 11(1) -0.213826D-02 -0.495995D-03 0.216149D-03 19(1) 12(1) -0.688209D-04 -0.103406D-02 0.743383D-05 19(1) 13(1) 0.436662D-03 0.148738D-03 0.265005D-03 19(1) 14(1) 0.975919D-03 -0.554127D-03 0.749581D-03 19(1) 15(1) -0.429326D-03 -0.636038D-03 0.161964D-03 19(1) 16(1) -0.501123D-03 0.350364D-03 0.255043D-03 19(1) 17(1) 0.694221D-03 -0.253643D-03 0.234267D-03 19(1) 18(1) -0.189205D-02 -0.122683D-02 -0.408127D-03 20(1) 1(1) 0.107304D-02 -0.715456D-03 -0.431254D-04 20(1) 2(1) 0.166227D-03 0.113199D-03 -0.216570D-03 20(1) 3(1) -0.370660D-03 0.296335D-03 -0.653207D-04 20(1) 4(1) 0.115972D-03 -0.475914D-04 -0.490646D-04 20(1) 5(1) -0.222381D-03 -0.154796D-03 -0.225058D-04 20(1) 6(1) -0.284048D-03 -0.948084D-04 0.218647D-03 20(1) 7(1) 0.661611D-03 0.311940D-03 0.481083D-05 20(1) 8(1) 0.113979D-03 0.386823D-03 -0.637237D-04 20(1) 9(1) -0.311135D-03 -0.182050D-03 -0.788434D-04 20(1) 10(1) 0.492393D-04 0.448427D-04 -0.802065D-04 20(1) 11(1) -0.568396D-03 -0.855536D-03 -0.104606D-03 20(1) 12(1) -0.114661D-02 0.138510D-02 -0.314764D-04 20(1) 13(1) -0.559294D-03 0.795450D-03 0.120353D-03 20(1) 14(1) -0.392272D-02 0.914945D-02 0.359740D-03 20(1) 15(1) -0.821263D-03 0.473389D-02 0.667718D-03 20(1) 16(1) 0.296863D-02 -0.113301D-02 -0.178770D-03 20(1) 17(1) 0.187558D-02 0.798497D-03 0.361030D-03 20(1) 18(1) 0.245353D-02 0.188680D-03 0.134465D-02 20(1) 19(1) 0.963109D-03 -0.470327D-03 0.758895D-02 21(1) 1(1) -0.142921D-03 -0.924206D-03 0.264224D-03 21(1) 2(1) 0.430486D-03 0.559645D-04 -0.183465D-03 21(1) 3(1) -0.320086D-03 0.335389D-03 0.401288D-04 21(1) 4(1) -0.681728D-03 0.498961D-03 0.395195D-03 21(1) 5(1) 0.116447D-02 -0.962874D-03 0.977764D-04 21(1) 6(1) -0.176239D-03 -0.653961D-03 -0.438129D-04 21(1) 7(1) 0.252128D-03 0.388336D-03 -0.635312D-05 21(1) 8(1) 0.777098D-03 0.528006D-03 -0.142126D-03 21(1) 9(1) -0.138109D-02 -0.153105D-03 -0.184059D-03 21(1) 10(1) 0.378823D-03 0.479169D-03 -0.416743D-04 21(1) 11(1) 0.266382D-02 -0.137447D-02 0.135724D-03 21(1) 12(1) -0.320790D-02 0.670272D-02 0.304337D-04 21(1) 13(1) -0.119051D-03 0.524969D-03 0.135241D-03 21(1) 14(1) 0.202459D-02 -0.313219D-03 -0.289829D-03 21(1) 15(1) 0.159973D-03 0.686140D-02 0.109475D-02 21(1) 16(1) -0.126983D-02 -0.253238D-02 -0.356477D-03 21(1) 17(1) -0.119129D-02 -0.375428D-03 -0.485470D-02 21(1) 18(1) 0.938669D-02 0.333011D-02 -0.531215D-03 21(1) 19(1) -0.769657D-02 -0.327331D-02 -0.129775D-02 21(1) 20(1) -0.190241D-02 0.773456D-03 -0.321419D-03 22(1) 1(1) -0.154880D-03 -0.102382D-03 0.363571D-02 22(1) 2(1) 0.533054D-03 0.231210D-03 -0.271022D-03 22(1) 3(1) -0.255278D-03 -0.265118D-03 0.240706D-03 22(1) 4(1) -0.147620D-02 0.276358D-03 -0.393239D-03 22(1) 5(1) -0.892006D-03 0.472473D-03 0.119158D-03 22(1) 6(1) 0.188244D-03 -0.102115D-02 -0.825696D-03 22(1) 7(1) 0.738943D-04 -0.819895D-04 -0.457444D-03 22(1) 8(1) -0.105571D-02 -0.210456D-03 -0.233964D-03 22(1) 9(1) 0.653307D-03 0.168483D-03 -0.147730D-02 22(1) 10(1) 0.669051D-03 0.826653D-03 -0.394439D-03 22(1) 11(1) -0.128632D-02 0.108994D-02 0.811517D-03 22(1) 12(1) 0.983166D-03 0.127753D-02 -0.466061D-03 22(1) 13(1) -0.264171D-02 -0.235009D-02 -0.195299D-03 22(1) 14(1) 0.837355D-02 0.646397D-02 -0.988093D-04 22(1) 15(1) 0.174117D-02 -0.766643D-03 -0.268595D-02 22(1) 16(1) -0.191601D-02 0.130216D-02 -0.272695D-02 22(1) 17(1) 0.679350D-02 0.149025D-02 0.625438D-02 22(1) 18(1) -0.495674D-02 -0.309104D-02 0.571867D-03 22(1) 19(1) -0.510832D-03 -0.220544D-02 -0.598462D-03 22(1) 20(1) -0.243816D-03 0.254068D-03 -0.393276D-02 22(1) 21(1) 0.213821D-03 0.128446D-02 -0.923595D-03 23(1) 1(1) -0.156987D-03 -0.463482D-03 0.347514D-02 23(1) 2(1) -0.112120D-02 -0.518624D-03 0.294609D-03 23(1) 3(1) 0.144311D-03 0.177638D-03 0.270286D-03 23(1) 4(1) -0.749363D-03 -0.410458D-03 0.337396D-03 23(1) 5(1) 0.164444D-03 -0.346348D-03 -0.244509D-03 23(1) 6(1) -0.379047D-03 0.149941D-02 0.634981D-03 23(1) 7(1) -0.243279D-03 -0.212094D-04 -0.665820D-03 23(1) 8(1) 0.925381D-03 0.760361D-04 0.322271D-03 23(1) 9(1) -0.730917D-03 0.353418D-03 -0.774608D-03 23(1) 10(1) 0.864580D-03 -0.242222D-02 0.459917D-03 23(1) 11(1) 0.763628D-03 -0.227698D-03 -0.482703D-03 23(1) 12(1) 0.179819D-02 0.275726D-04 -0.213406D-03 23(1) 13(1) -0.669460D-02 0.386100D-03 0.155990D-03 23(1) 14(1) 0.434690D-02 0.421551D-02 0.627869D-03 23(1) 15(1) 0.224652D-02 0.345094D-02 -0.243004D-02 23(1) 16(1) 0.827683D-02 0.651076D-02 -0.132291D-02 23(1) 17(1) 0.109305D-02 0.317579D-02 0.153535D-02 23(1) 18(1) -0.139869D-02 -0.620154D-04 -0.141228D-02 23(1) 19(1) -0.215624D-03 0.188155D-02 0.141606D-02 23(1) 20(1) -0.895246D-03 0.318705D-03 -0.271045D-02 23(1) 21(1) -0.168148D-02 0.306223D-02 0.180128D-02 23(1) 22(1) -0.689515D-02 0.238143D-01 0.757376D-02 24(1) 1(1) -0.610848D-04 -0.390313D-04 0.260537D-03 24(1) 2(1) -0.335555D-03 -0.715828D-03 -0.600836D-04 24(1) 3(1) -0.143270D-04 -0.186814D-03 0.888815D-03 24(1) 4(1) -0.167669D-02 -0.502507D-03 0.703173D-03 24(1) 5(1) -0.617460D-03 -0.176245D-03 -0.924862D-03 24(1) 6(1) 0.398038D-03 0.433250D-03 0.373116D-04 24(1) 7(1) -0.760034D-04 -0.740513D-04 0.126798D-02 24(1) 8(1) -0.338795D-03 -0.162641D-03 0.164594D-03 24(1) 9(1) -0.790140D-04 0.117592D-03 -0.606635D-04 24(1) 10(1) -0.109154D-02 -0.415322D-03 -0.247256D-03 24(1) 11(1) 0.631353D-04 0.246600D-03 -0.274051D-02 24(1) 12(1) 0.178068D-02 0.633324D-03 0.232808D-02 24(1) 13(1) -0.324909D-02 -0.231735D-02 0.787840D-03 24(1) 14(1) -0.119683D-02 -0.346317D-02 0.657146D-03 24(1) 15(1) -0.127347D-03 -0.613572D-03 0.295273D-02 24(1) 16(1) -0.115649D-02 -0.305808D-03 -0.261763D-02 24(1) 17(1) 0.443270D-02 0.268174D-02 -0.565784D-03 24(1) 18(1) 0.569262D-03 0.197210D-02 -0.276390D-02 24(1) 19(1) 0.164402D-02 0.179563D-02 -0.990925D-03 24(1) 20(1) 0.175189D-03 0.263898D-03 0.177796D-02 24(1) 21(1) -0.488045D-03 0.128920D-02 0.502938D-02 24(1) 22(1) 0.369075D-02 0.131230D-01 -0.263949D-03 24(1) 23(1) 0.485704D-02 0.142521D-01 0.452412D-05 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.203930D-01 -0.931900D-02 -0.152339D-02 2(1) -0.374088D-02 -0.204087D-02 -0.158663D-01 3(1) 0.742355D-02 0.172482D-01 -0.411684D-04 4(1) 0.163269D-02 0.397253D-02 -0.264889D-01 5(1) -0.565219D-02 -0.199723D-01 -0.112682D-02 6(1) -0.245720D-03 0.593536D-02 -0.789557D-02 7(1) -0.554367D-02 0.282906D-02 0.357628D-03 8(1) 0.313353D-02 -0.539954D-02 0.104638D-02 9(1) -0.462677D-02 0.223139D-02 0.156620D-02 10(1) -0.267768D-02 -0.452802D-03 0.214974D-02 11(1) 0.193846D-01 0.180341D-01 0.611689D-03 12(1) -0.157461D-01 -0.120104D-01 -0.484031D-03 13(1) -0.195240D-02 0.999159D-03 -0.258202D-02 14(1) -0.124095D-01 -0.183941D-02 -0.175218D-01 15(1) -0.748148D-01 -0.275809D-01 0.734791D-03 16(1) -0.309089D-01 -0.106262D-01 -0.351820D-02 17(1) -0.956643D-02 0.289209D-02 -0.971100D-02 18(1) -0.308480D-01 -0.677878D-03 0.459314D-02 19(1) 0.328690D-01 0.668969D-02 0.117871D-02 20(1) -0.353628D-01 0.848226D-02 0.465449D-02 21(1) -0.249159D-01 0.583048D-02 0.149610D+00 22(1) 0.224068D-03 -0.778986D-02 0.177382D+00 23(1) 0.295070D-01 -0.486789D-01 0.145972D+00 24(1) -0.135909D-01 -0.726423D-02 0.221256D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.628008D-02 0.220678D-02 0.334985D-03 2(2) -0.402077D-03 -0.142980D-02 -0.368599D-03 3(2) -0.721662D-03 -0.239683D-02 -0.221293D-03 4(2) 0.236650D-03 0.148402D-02 0.142383D-02 5(2) -0.237819D-03 0.166425D-02 -0.348233D-03 6(2) 0.955915D-03 0.928749D-03 -0.123482D-02 7(2) 0.330520D-02 0.114196D-01 0.309890D-03 8(2) 0.438066D-02 0.103780D-01 0.676406D-03 9(2) -0.681540D-02 -0.135394D-01 0.222334D-02 10(2) -0.154591D-03 -0.339815D-03 0.165786D-03 11(2) -0.554929D-03 0.333518D-03 0.275707D-03 12(2) -0.207174D-02 0.137931D-02 0.547156D-03 13(2) -0.354544D-03 0.658242D-04 0.980575D-05 14(2) 0.335771D-03 -0.425251D-03 -0.216517D-03 15(2) 0.615566D-02 0.322607D-02 0.177983D-03 16(2) -0.346229D-02 0.895147D-03 0.266878D-03 17(2) 0.992175D-03 -0.403406D-03 -0.478053D-03 18(2) -0.400336D-03 0.115079D-02 0.374410D-03 19(2) -0.156387D-02 0.382192D-02 -0.291462D-03 20(2) 0.879208D-02 0.428551D-03 -0.126970D-02 21(2) -0.111887D-02 -0.127814D-03 -0.116111D-03 22(2) -0.132343D-03 0.208390D-01 0.121485D-02 23(2) 0.388865D-03 0.219582D-01 -0.909653D-03 24(2) 0.309807D-01 -0.102478D-01 -0.135633D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.569041D-05 0.837141D-05 -0.398659D-04 3(1) 1(1) -0.644454D-04 -0.101210D-04 -0.529016D-05 3(1) 2(1) 0.309180D-03 0.187791D-03 0.258435D-02 4(1) 1(1) -0.343185D-03 0.725038D-04 -0.206783D-03 4(1) 2(1) 0.176912D-03 0.109811D-02 0.203881D-03 4(1) 3(1) -0.377333D-04 -0.532480D-06 -0.106441D-02 5(1) 1(1) 0.101810D-02 -0.113435D-03 -0.114153D-03 5(1) 2(1) 0.297314D-04 0.259590D-03 -0.847973D-04 5(1) 3(1) -0.244566D-04 0.257431D-03 -0.271001D-03 5(1) 4(1) 0.112620D-03 0.657789D-03 -0.199734D-02 6(1) 1(1) -0.124606D-04 0.424782D-05 0.342517D-05 6(1) 2(1) -0.272367D-03 -0.178434D-03 0.397824D-03 6(1) 3(1) -0.251246D-03 -0.195683D-03 0.115105D-04 6(1) 4(1) 0.170365D-04 -0.479979D-04 0.922786D-04 6(1) 5(1) 0.598282D-05 -0.141025D-03 0.199394D-03 7(1) 1(1) -0.330875D-03 0.268683D-04 0.200224D-04 7(1) 2(1) -0.372442D-04 -0.403484D-04 -0.219271D-03 7(1) 3(1) 0.115129D-03 0.787377D-04 -0.663535D-05 7(1) 4(1) -0.246934D-03 0.398658D-03 0.331021D-02 7(1) 5(1) 0.770149D-03 -0.238389D-02 0.780485D-03 7(1) 6(1) 0.561833D-04 0.103560D-03 -0.100507D-03 8(1) 1(1) -0.148434D-03 -0.177136D-03 -0.135847D-04 8(1) 2(1) 0.188977D-03 -0.568753D-04 0.248423D-02 8(1) 3(1) 0.177569D-03 -0.103184D-02 0.139353D-03 8(1) 4(1) -0.727703D-04 0.405772D-04 -0.490899D-03 8(1) 5(1) 0.277263D-03 -0.843984D-04 -0.140328D-03 8(1) 6(1) -0.956721D-04 0.742293D-05 -0.189165D-03 8(1) 7(1) -0.866082D-03 0.568164D-03 -0.537749D-02 9(1) 1(1) 0.739087D-03 0.667658D-03 0.343189D-04 9(1) 2(1) 0.435858D-04 0.873507D-04 0.139248D-02 9(1) 3(1) -0.342645D-03 -0.102855D-02 0.129660D-04 9(1) 4(1) -0.500558D-04 -0.222180D-03 -0.103406D-03 9(1) 5(1) -0.589453D-03 0.458737D-03 0.169558D-03 9(1) 6(1) -0.179494D-04 -0.773864D-04 0.587366D-04 9(1) 7(1) 0.374865D-02 0.277866D-02 -0.635832D-03 9(1) 8(1) 0.299680D-02 0.554483D-02 -0.773113D-03 10(1) 1(1) 0.331330D-04 -0.299145D-04 -0.131061D-04 10(1) 2(1) 0.748119D-03 -0.144883D-02 -0.364072D-03 10(1) 3(1) -0.568230D-04 0.433768D-04 0.128376D-02 10(1) 4(1) -0.765906D-03 -0.288751D-03 -0.331251D-03 10(1) 5(1) -0.337619D-03 -0.156764D-03 0.129932D-02 10(1) 6(1) 0.161092D-03 0.109453D-04 0.288773D-03 10(1) 7(1) 0.738133D-04 0.289566D-03 -0.660784D-03 10(1) 8(1) 0.273059D-03 0.423123D-03 -0.104674D-02 10(1) 9(1) 0.227267D-03 -0.810269D-03 0.295030D-02 11(1) 1(1) 0.196170D-02 -0.126699D-03 -0.578113D-04 11(1) 2(1) -0.114719D-03 -0.474044D-03 -0.949171D-03 11(1) 3(1) -0.612594D-04 0.656460D-03 0.322245D-03 11(1) 4(1) -0.199558D-03 -0.214496D-03 -0.109494D-02 11(1) 5(1) 0.718005D-03 0.127570D-02 -0.291177D-03 11(1) 6(1) -0.425930D-03 -0.437365D-03 0.566828D-03 11(1) 7(1) -0.852022D-03 0.718255D-04 -0.110120D-04 11(1) 8(1) 0.183291D-02 -0.109169D-02 -0.183056D-03 11(1) 9(1) -0.528508D-03 0.125983D-02 -0.808635D-06 11(1) 10(1) -0.131140D-03 0.234568D-03 -0.128447D-03 12(1) 1(1) -0.141287D-02 -0.379877D-03 0.860504D-04 12(1) 2(1) -0.446118D-03 -0.203834D-03 0.627573D-03 12(1) 3(1) -0.285716D-04 -0.898400D-03 0.426563D-04 12(1) 4(1) 0.133142D-04 0.486071D-03 -0.157985D-03 12(1) 5(1) -0.104897D-02 0.519296D-03 -0.503247D-03 12(1) 6(1) -0.821683D-03 -0.422006D-03 0.221230D-03 12(1) 7(1) 0.129960D-02 -0.112561D-02 0.131882D-02 12(1) 8(1) 0.473262D-03 0.377851D-04 -0.217169D-03 12(1) 9(1) 0.167200D-02 -0.236718D-02 0.120481D-02 12(1) 10(1) -0.213410D-03 0.577099D-03 0.222204D-03 12(1) 11(1) 0.201356D-02 -0.246504D-02 0.876716D-05 13(1) 1(1) -0.693306D-03 -0.239850D-03 -0.119212D-03 13(1) 2(1) 0.436408D-03 -0.351936D-03 -0.896206D-04 13(1) 3(1) 0.705374D-04 -0.157421D-03 0.504612D-03 13(1) 4(1) 0.347381D-03 -0.115068D-02 -0.695962D-03 13(1) 5(1) -0.170562D-03 -0.237320D-04 0.101004D-02 13(1) 6(1) 0.293499D-03 0.117429D-03 0.101209D-03 13(1) 7(1) 0.723236D-03 -0.660737D-04 -0.219651D-02 13(1) 8(1) 0.656191D-03 0.165288D-03 -0.109062D-03 13(1) 9(1) 0.110172D-02 -0.822425D-03 -0.125758D-02 13(1) 10(1) 0.400833D-03 -0.993131D-03 0.406918D-05 13(1) 11(1) 0.965383D-03 -0.127696D-02 -0.287879D-03 13(1) 12(1) -0.267044D-02 0.202911D-02 0.472281D-04 14(1) 1(1) 0.102275D-03 -0.257092D-03 0.407932D-04 14(1) 2(1) 0.782912D-03 0.157053D-02 -0.636356D-03 14(1) 3(1) 0.403712D-03 0.936713D-03 -0.162029D-02 14(1) 4(1) 0.226323D-03 0.240666D-03 -0.798036D-04 14(1) 5(1) 0.158763D-03 0.776847D-03 -0.148359D-02 14(1) 6(1) 0.189763D-02 0.465552D-03 0.315062D-03 14(1) 7(1) -0.555282D-04 -0.408415D-03 0.714121D-03 14(1) 8(1) 0.277466D-03 -0.142803D-03 0.867922D-03 14(1) 9(1) 0.536965D-03 -0.257547D-04 0.619025D-03 14(1) 10(1) 0.603526D-03 -0.203530D-03 0.125414D-03 14(1) 11(1) 0.482631D-03 -0.321712D-03 -0.100125D-02 14(1) 12(1) -0.860935D-03 0.484104D-04 -0.192520D-03 14(1) 13(1) -0.547533D-03 0.429674D-03 -0.204014D-03 15(1) 1(1) -0.265924D-03 0.704353D-03 0.105397D-03 15(1) 2(1) 0.174444D-03 0.174537D-03 0.985468D-03 15(1) 3(1) -0.479104D-03 -0.820158D-03 -0.886270D-04 15(1) 4(1) 0.629852D-03 0.475349D-03 0.230682D-02 15(1) 5(1) -0.184077D-02 -0.208695D-02 0.411794D-03 15(1) 6(1) -0.114778D-03 -0.961113D-04 0.181751D-03 15(1) 7(1) 0.928697D-04 0.823576D-03 0.795963D-04 15(1) 8(1) 0.139995D-03 -0.727616D-04 0.317513D-04 15(1) 9(1) -0.489381D-03 -0.219357D-02 -0.411019D-04 15(1) 10(1) 0.214753D-03 -0.550834D-04 0.394630D-03 15(1) 11(1) -0.114814D-02 -0.188361D-02 -0.221408D-03 15(1) 12(1) 0.154369D-02 0.636412D-03 0.533331D-03 15(1) 13(1) 0.103030D-02 0.504416D-03 -0.796792D-03 15(1) 14(1) -0.555632D-03 -0.389107D-03 0.644798D-03 16(1) 1(1) -0.125758D-03 0.924906D-03 0.858850D-04 16(1) 2(1) 0.448983D-04 0.105346D-03 0.835534D-03 16(1) 3(1) -0.715879D-04 -0.824779D-03 -0.171090D-03 16(1) 4(1) 0.272529D-04 0.241943D-03 0.100105D-02 16(1) 5(1) 0.235889D-03 -0.945424D-03 -0.442935D-04 16(1) 6(1) 0.141303D-03 0.164596D-03 -0.162230D-03 16(1) 7(1) -0.100418D-04 -0.104424D-02 0.196131D-04 16(1) 8(1) -0.430223D-03 0.407943D-03 0.177754D-03 16(1) 9(1) -0.120742D-02 0.114978D-02 0.237281D-03 16(1) 10(1) 0.291661D-03 0.118069D-03 -0.293236D-04 16(1) 11(1) -0.210952D-02 0.218331D-02 0.183741D-04 16(1) 12(1) 0.162839D-02 -0.152843D-02 -0.226154D-03 16(1) 13(1) 0.803505D-03 -0.715570D-03 -0.292651D-03 16(1) 14(1) 0.370138D-03 -0.746451D-03 0.283810D-03 16(1) 15(1) 0.184962D-02 -0.322794D-03 0.961406D-04 17(1) 1(1) 0.158248D-03 0.476762D-04 0.209375D-04 17(1) 2(1) 0.451414D-03 -0.168081D-03 -0.476463D-03 17(1) 3(1) 0.775811D-03 0.505550D-03 0.100351D-03 17(1) 4(1) -0.922587D-03 0.495159D-03 -0.977844D-04 17(1) 5(1) -0.351992D-03 0.238362D-03 0.964387D-03 17(1) 6(1) 0.128496D-02 0.263749D-04 0.646272D-03 17(1) 7(1) 0.203257D-03 -0.220976D-04 0.194100D-03 17(1) 8(1) -0.282576D-03 0.548946D-04 0.666276D-03 17(1) 9(1) -0.128031D-04 -0.155495D-03 -0.250001D-03 17(1) 10(1) -0.186979D-02 -0.378648D-03 0.398070D-03 17(1) 11(1) 0.138040D-03 -0.208471D-03 0.597664D-03 17(1) 12(1) 0.120220D-03 0.700843D-04 0.227128D-03 17(1) 13(1) -0.386701D-03 -0.559224D-03 0.141715D-04 17(1) 14(1) 0.799813D-03 0.130582D-02 0.756939D-04 17(1) 15(1) 0.119767D-02 0.596708D-03 -0.625409D-03 17(1) 16(1) -0.309383D-03 -0.666898D-05 -0.493301D-03 18(1) 1(1) 0.640925D-03 -0.242049D-03 -0.570551D-04 18(1) 2(1) -0.114312D-03 -0.110307D-03 -0.469337D-03 18(1) 3(1) 0.166002D-03 0.479592D-03 0.467034D-03 18(1) 4(1) 0.157501D-02 -0.104435D-02 -0.182312D-03 18(1) 5(1) 0.424875D-03 -0.988165D-04 -0.530771D-03 18(1) 6(1) 0.485483D-03 0.120927D-03 0.540775D-04 18(1) 7(1) -0.162216D-04 0.126729D-03 -0.331480D-03 18(1) 8(1) -0.890430D-03 -0.167496D-03 -0.235017D-02 18(1) 9(1) -0.130452D-04 -0.792688D-03 0.734461D-04 18(1) 10(1) 0.135267D-02 0.719543D-03 0.570789D-03 18(1) 11(1) 0.122759D-02 0.495952D-03 0.439580D-04 18(1) 12(1) -0.466739D-03 0.244550D-03 0.509536D-03 18(1) 13(1) -0.318982D-03 0.991416D-03 0.581991D-04 18(1) 14(1) -0.504678D-03 -0.778419D-03 -0.827368D-03 18(1) 15(1) 0.708595D-03 0.354479D-03 0.363364D-03 18(1) 16(1) 0.189396D-03 -0.471767D-03 0.149532D-03 18(1) 17(1) 0.923958D-03 0.121172D-02 -0.779567D-03 19(1) 1(1) -0.686393D-03 0.309048D-03 0.108647D-04 19(1) 2(1) 0.301884D-03 0.919245D-03 0.127659D-03 19(1) 3(1) 0.534354D-05 -0.315141D-03 0.332766D-04 19(1) 4(1) 0.703955D-03 -0.587194D-03 0.171027D-03 19(1) 5(1) 0.279428D-03 -0.392517D-03 -0.226565D-03 19(1) 6(1) -0.516834D-03 -0.610796D-03 0.782579D-03 19(1) 7(1) -0.785157D-04 -0.333280D-03 -0.153432D-03 19(1) 8(1) 0.103971D-02 0.684776D-03 -0.217077D-02 19(1) 9(1) 0.381082D-03 0.825284D-03 -0.169212D-05 19(1) 10(1) 0.111798D-02 0.670962D-03 -0.244936D-03 19(1) 11(1) -0.213826D-02 -0.495995D-03 0.216149D-03 19(1) 12(1) -0.688209D-04 -0.103406D-02 0.743383D-05 19(1) 13(1) 0.436662D-03 0.148738D-03 0.265005D-03 19(1) 14(1) 0.975919D-03 -0.554127D-03 0.749581D-03 19(1) 15(1) -0.429326D-03 -0.636038D-03 0.161964D-03 19(1) 16(1) -0.501123D-03 0.350364D-03 0.255043D-03 19(1) 17(1) 0.694221D-03 -0.253643D-03 0.234267D-03 19(1) 18(1) 0.665028D-04 -0.376229D-02 -0.125519D-03 20(1) 1(1) 0.107304D-02 -0.715456D-03 -0.431254D-04 20(1) 2(1) 0.166227D-03 0.113199D-03 -0.216570D-03 20(1) 3(1) -0.370660D-03 0.296335D-03 -0.653207D-04 20(1) 4(1) 0.115972D-03 -0.475914D-04 -0.490646D-04 20(1) 5(1) -0.222381D-03 -0.154796D-03 -0.225058D-04 20(1) 6(1) -0.284048D-03 -0.948084D-04 0.218647D-03 20(1) 7(1) 0.661611D-03 0.311940D-03 0.481083D-05 20(1) 8(1) 0.113979D-03 0.386823D-03 -0.637237D-04 20(1) 9(1) -0.311135D-03 -0.182050D-03 -0.788434D-04 20(1) 10(1) 0.492393D-04 0.448427D-04 -0.802065D-04 20(1) 11(1) -0.568396D-03 -0.855536D-03 -0.104606D-03 20(1) 12(1) -0.114661D-02 0.138510D-02 -0.314764D-04 20(1) 13(1) -0.559294D-03 0.795450D-03 0.120353D-03 20(1) 14(1) -0.392272D-02 0.914945D-02 0.359740D-03 20(1) 15(1) -0.821263D-03 0.473389D-02 0.667718D-03 20(1) 16(1) 0.296863D-02 -0.113301D-02 -0.178770D-03 20(1) 17(1) 0.187558D-02 0.798497D-03 0.361030D-03 20(1) 18(1) 0.245353D-02 0.188680D-03 0.134465D-02 20(1) 19(1) 0.963109D-03 -0.470327D-03 0.758895D-02 21(1) 1(1) -0.142921D-03 -0.924206D-03 0.264224D-03 21(1) 2(1) 0.430486D-03 0.559645D-04 -0.183465D-03 21(1) 3(1) -0.320086D-03 0.335389D-03 0.401288D-04 21(1) 4(1) -0.681728D-03 0.498961D-03 0.395195D-03 21(1) 5(1) 0.116447D-02 -0.962874D-03 0.977764D-04 21(1) 6(1) -0.176239D-03 -0.653961D-03 -0.438129D-04 21(1) 7(1) 0.252128D-03 0.388336D-03 -0.635312D-05 21(1) 8(1) 0.777098D-03 0.528006D-03 -0.142126D-03 21(1) 9(1) -0.138109D-02 -0.153105D-03 -0.184059D-03 21(1) 10(1) 0.378823D-03 0.479169D-03 -0.416743D-04 21(1) 11(1) 0.266382D-02 -0.137447D-02 0.135724D-03 21(1) 12(1) -0.320790D-02 0.670272D-02 0.304337D-04 21(1) 13(1) -0.119051D-03 0.524969D-03 0.135241D-03 21(1) 14(1) 0.202459D-02 -0.313219D-03 -0.289829D-03 21(1) 15(1) 0.159973D-03 0.686140D-02 0.109475D-02 21(1) 16(1) -0.126983D-02 -0.253238D-02 -0.356477D-03 21(1) 17(1) -0.119129D-02 -0.375428D-03 -0.485470D-02 21(1) 18(1) 0.235884D-01 0.845244D-02 -0.984048D-04 21(1) 19(1) -0.769657D-02 -0.327331D-02 -0.129775D-02 21(1) 20(1) -0.190241D-02 0.773456D-03 -0.321419D-03 22(1) 1(1) -0.154880D-03 -0.102382D-03 0.363571D-02 22(1) 2(1) 0.533054D-03 0.231210D-03 -0.271022D-03 22(1) 3(1) -0.255278D-03 -0.265118D-03 0.240706D-03 22(1) 4(1) -0.147620D-02 0.276358D-03 -0.393239D-03 22(1) 5(1) -0.892006D-03 0.472473D-03 0.119158D-03 22(1) 6(1) 0.188244D-03 -0.102115D-02 -0.825696D-03 22(1) 7(1) 0.738943D-04 -0.819895D-04 -0.457444D-03 22(1) 8(1) -0.105571D-02 -0.210456D-03 -0.233964D-03 22(1) 9(1) 0.653307D-03 0.168483D-03 -0.147730D-02 22(1) 10(1) -0.125370D-02 0.209365D-02 -0.303401D-03 22(1) 11(1) -0.128632D-02 0.108994D-02 0.811517D-03 22(1) 12(1) -0.274752D-02 0.306023D-02 0.614381D-03 22(1) 13(1) -0.599750D-02 -0.734428D-03 0.721677D-03 22(1) 14(1) 0.837355D-02 0.646397D-02 -0.988093D-04 22(1) 15(1) 0.174117D-02 -0.766643D-03 -0.268595D-02 22(1) 16(1) 0.529511D-02 0.678151D-02 -0.232416D-02 22(1) 17(1) 0.679350D-02 0.149025D-02 0.625438D-02 22(1) 18(1) -0.495674D-02 -0.309104D-02 0.571867D-03 22(1) 19(1) -0.510832D-03 -0.220544D-02 -0.598462D-03 22(1) 20(1) -0.243816D-03 0.254068D-03 -0.393276D-02 22(1) 21(1) 0.213821D-03 0.128446D-02 -0.923595D-03 23(1) 1(1) -0.156987D-03 -0.463482D-03 0.347514D-02 23(1) 2(1) -0.112120D-02 -0.518624D-03 0.294609D-03 23(1) 3(1) 0.144311D-03 0.177638D-03 0.270286D-03 23(1) 4(1) -0.749363D-03 -0.410458D-03 0.337396D-03 23(1) 5(1) 0.164444D-03 -0.346348D-03 -0.244509D-03 23(1) 6(1) -0.379047D-03 0.149941D-02 0.634981D-03 23(1) 7(1) -0.243279D-03 -0.212094D-04 -0.665820D-03 23(1) 8(1) 0.925381D-03 0.760361D-04 0.322271D-03 23(1) 9(1) -0.730917D-03 0.353418D-03 -0.774608D-03 23(1) 10(1) 0.864580D-03 -0.242222D-02 0.459917D-03 23(1) 11(1) 0.763628D-03 -0.227698D-03 -0.482703D-03 23(1) 12(1) 0.163111D-03 0.100540D-02 0.212658D-03 23(1) 13(1) -0.669460D-02 0.386100D-03 0.155990D-03 23(1) 14(1) 0.132004D-01 0.125483D-01 0.107295D-02 23(1) 15(1) 0.224652D-02 0.345094D-02 -0.243004D-02 23(1) 16(1) 0.134764D-01 0.108930D-01 -0.180456D-02 23(1) 17(1) 0.109305D-02 0.317579D-02 0.153535D-02 23(1) 18(1) -0.139869D-02 -0.620154D-04 -0.141228D-02 23(1) 19(1) -0.215624D-03 0.188155D-02 0.141606D-02 23(1) 20(1) -0.895246D-03 0.318705D-03 -0.271045D-02 23(1) 21(1) -0.168148D-02 0.306223D-02 0.180128D-02 23(1) 22(1) -0.689515D-02 0.238143D-01 0.757376D-02 24(1) 1(1) -0.610848D-04 -0.390313D-04 0.260537D-03 24(1) 2(1) -0.335555D-03 -0.715828D-03 -0.600836D-04 24(1) 3(1) -0.143270D-04 -0.186814D-03 0.888815D-03 24(1) 4(1) -0.167669D-02 -0.502507D-03 0.703173D-03 24(1) 5(1) -0.617460D-03 -0.176245D-03 -0.924862D-03 24(1) 6(1) 0.398038D-03 0.433250D-03 0.373116D-04 24(1) 7(1) -0.760034D-04 -0.740513D-04 0.126798D-02 24(1) 8(1) -0.338795D-03 -0.162641D-03 0.164594D-03 24(1) 9(1) -0.790140D-04 0.117592D-03 -0.606635D-04 24(1) 10(1) -0.109154D-02 -0.415322D-03 -0.247256D-03 24(1) 11(1) 0.631353D-04 0.246600D-03 -0.274051D-02 24(1) 12(1) 0.178068D-02 0.633324D-03 0.232808D-02 24(1) 13(1) -0.324909D-02 -0.231735D-02 0.787840D-03 24(1) 14(1) -0.119683D-02 -0.346317D-02 0.657146D-03 24(1) 15(1) -0.127347D-03 -0.613572D-03 0.295273D-02 24(1) 16(1) -0.115649D-02 -0.305808D-03 -0.261763D-02 24(1) 17(1) 0.443270D-02 0.268174D-02 -0.565784D-03 24(1) 18(1) 0.569262D-03 0.197210D-02 -0.276390D-02 24(1) 19(1) 0.164402D-02 0.179563D-02 -0.990925D-03 24(1) 20(1) 0.175189D-03 0.263898D-03 0.177796D-02 24(1) 21(1) -0.488045D-03 0.128920D-02 0.502938D-02 24(1) 22(1) 0.369075D-02 0.131230D-01 -0.263949D-03 24(1) 23(1) 0.485704D-02 0.142521D-01 0.452412D-05 ================================================== 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) 3837.462 3655.630 37.03210341 29.89803129 2(1) 3117.190 2976.620 8.73013116 13.01012690 3(1) 3067.271 2960.271 12.40876635 16.90384828 4(1) 3031.644 2897.172 28.45052047 33.78536588 5(1) 2991.307 2870.354 40.66901814 20.08568943 6(1) 2662.228 2559.169 3.28447378 4.04607930 7(1) 1519.098 1477.006 2.06911376 0.92957459 8(1) 1480.191 1438.437 3.55496455 0.93337308 9(1) 1438.598 1406.096 2.76848357 0.65667895 10(1) 1309.642 1278.261 0.60908067 0.24832945 11(1) 1288.991 1282.066 3.39326778 14.56168567 12(1) 1231.021 1194.017 23.68089735 7.58790562 13(1) 1210.308 1152.729 14.40717348 0.21424567 14(1) 1096.484 1071.696 10.86455792 8.05959940 15(1) 1034.902 1014.095 124.25678070 104.42163248 16(1) 1007.583 972.423 6.14508381 17.01766018 17(1) 879.206 872.898 3.49448329 2.74495269 18(1) 764.754 754.319 8.30241412 11.88761300 19(1) 718.263 710.958 15.08848489 12.96991520 20(1) 382.854 373.766 7.51474330 8.13584844 21(1) 245.820 257.586 11.17875638 96.09940706 22(1) 211.953 204.707 87.43831062 104.50689665 23(1) 204.440 226.852 41.73051146 90.18114263 24(1) 120.921 108.475 12.32665134 1.27712664 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7674.924 7139.899 5.13620940 2(2) 6234.379 5922.929 0.22462337 3(2) 6134.542 5779.218 0.59097366 4(2) 6063.288 5727.134 0.39747252 5(2) 5982.615 5599.322 0.26727122 6(2) 5324.456 5012.426 0.26795780 7(2) 3038.195 2965.524 6.79192653 8(2) 2960.382 2856.618 5.89132892 9(2) 2877.195 2769.888 10.52802528 10(2) 2619.284 2552.159 0.00689621 11(2) 2577.981 2502.133 0.02006521 12(2) 2462.041 2397.123 0.25209102 13(2) 2420.617 2352.742 0.00495803 14(2) 2192.967 2138.502 0.01179054 15(2) 2069.804 1988.960 1.55672715 16(2) 2015.167 1965.761 0.40938187 17(2) 1758.411 1744.862 0.03887194 18(2) 1529.508 1505.649 0.03961632 19(2) 1436.527 1422.091 0.39467332 20(2) 765.709 746.628 0.95635409 21(2) 491.641 495.048 0.01027510 22(2) 423.907 405.509 2.86155350 23(2) 408.881 457.079 3.57619461 24(2) 241.841 231.980 4.69131310 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6954.652 6632.343 0.00018170 3(1) 1(1) 6904.733 6589.530 0.00045711 3(1) 2(1) 6184.461 5798.425 0.63943492 4(1) 1(1) 6869.106 6551.861 0.01759076 4(1) 2(1) 6148.833 5865.083 0.12145150 4(1) 3(1) 6098.915 5826.106 0.10702738 5(1) 1(1) 6828.769 6506.019 0.11193654 5(1) 2(1) 6108.497 5822.914 0.00711576 5(1) 3(1) 6058.579 5782.073 0.01313807 5(1) 4(1) 6022.951 5661.688 0.40660429 6(1) 1(1) 6499.690 6214.826 0.00001862 6(1) 2(1) 5779.417 5534.801 0.02368830 6(1) 3(1) 5729.499 5491.896 0.00903142 6(1) 4(1) 5693.872 5455.039 0.00098140 6(1) 5(1) 5653.535 5409.306 0.00522805 7(1) 1(1) 5356.560 5132.176 0.00919215 7(1) 2(1) 4636.287 4451.759 0.00368354 7(1) 3(1) 4586.369 4410.834 0.00139275 7(1) 4(1) 4550.741 4355.471 0.78837546 7(1) 5(1) 4510.405 4299.196 0.47936025 7(1) 6(1) 4181.326 4035.665 0.00156737 8(1) 1(1) 5317.653 5098.401 0.00442496 8(1) 2(1) 4597.381 4402.335 0.44274657 8(1) 3(1) 4547.462 4350.057 0.07859176 8(1) 4(1) 4511.835 4338.580 0.01741897 8(1) 5(1) 4471.499 4296.330 0.00721424 8(1) 6(1) 4142.419 4001.408 0.00291543 8(1) 7(1) 2999.289 2918.668 1.41749895 9(1) 1(1) 5276.060 5055.664 0.08131477 9(1) 2(1) 4555.787 4380.507 0.13822645 9(1) 3(1) 4505.869 4338.679 0.08259054 9(1) 4(1) 4470.241 4301.620 0.00435814 9(1) 5(1) 4429.905 4244.969 0.04032799 9(1) 6(1) 4100.825 3963.363 0.00062648 9(1) 7(1) 2957.695 2878.293 1.03372841 9(1) 8(1) 2918.789 2841.936 1.85580152 10(1) 1(1) 5147.104 4933.217 0.00017292 10(1) 2(1) 4426.831 4252.815 0.19224104 10(1) 3(1) 4376.913 4208.596 0.11267017 10(1) 4(1) 4341.286 4172.379 0.05268380 10(1) 5(1) 4300.949 4122.670 0.12196161 10(1) 6(1) 3971.870 3837.034 0.00680156 10(1) 7(1) 2828.740 2751.917 0.02343810 10(1) 8(1) 2789.833 2715.712 0.05933874 10(1) 9(1) 2748.240 2671.417 0.40719338 11(1) 1(1) 5126.453 4907.463 0.30737027 11(1) 2(1) 4406.180 4225.052 0.07791804 11(1) 3(1) 4356.262 4190.284 0.03654382 11(1) 4(1) 4320.634 4151.114 0.08636443 11(1) 5(1) 4280.298 4105.497 0.14810948 11(1) 6(1) 3951.218 3813.739 0.04286143 11(1) 7(1) 2808.088 2731.091 0.03234020 11(1) 8(1) 2769.182 2697.043 0.20024875 11(1) 9(1) 2727.588 2654.434 0.08023366 11(1) 10(1) 2598.632 2530.024 0.00363492 12(1) 1(1) 5068.483 4851.983 0.16876824 12(1) 2(1) 4348.210 4177.576 0.04291974 12(1) 3(1) 4298.292 4135.522 0.05423041 12(1) 4(1) 4262.664 4095.541 0.01733707 12(1) 5(1) 4222.328 4050.580 0.10647913 12(1) 6(1) 3893.248 3760.449 0.05494101 12(1) 7(1) 2750.118 2676.978 0.20354419 12(1) 8(1) 2711.212 2644.572 0.01167309 12(1) 9(1) 2669.618 2598.197 0.41447237 12(1) 10(1) 2540.662 2477.568 0.01717066 12(1) 11(1) 2520.011 2449.790 0.40191473 13(1) 1(1) 5047.770 4833.179 0.04323676 13(1) 2(1) 4327.498 4153.693 0.02168251 13(1) 3(1) 4277.579 4111.353 0.01893458 13(1) 4(1) 4241.952 4073.759 0.12726397 13(1) 5(1) 4201.616 4027.225 0.06846786 13(1) 6(1) 3872.536 3738.977 0.00667100 13(1) 7(1) 2729.406 2650.453 0.22972060 13(1) 8(1) 2690.499 2621.521 0.01994457 13(1) 9(1) 2648.906 2581.806 0.14515127 13(1) 10(1) 2519.950 2454.656 0.04559409 13(1) 11(1) 2499.299 2428.365 0.10403342 13(1) 12(1) 2441.329 2382.089 0.43400751 14(1) 1(1) 4933.946 4725.683 0.00598608 14(1) 2(1) 4213.673 4044.714 0.22823518 14(1) 3(1) 4163.755 4001.035 0.23751504 14(1) 4(1) 4128.127 3965.758 0.00741833 14(1) 5(1) 4087.791 3918.077 0.17954644 14(1) 6(1) 3758.712 3625.007 0.22994374 14(1) 7(1) 2615.581 2542.041 0.02798698 14(1) 8(1) 2576.675 2510.747 0.03458759 14(1) 9(1) 2535.081 2474.942 0.02694090 14(1) 10(1) 2406.126 2347.696 0.01602103 14(1) 11(1) 2385.474 2318.627 0.05027461 14(1) 12(1) 2327.504 2269.828 0.02869376 14(1) 13(1) 2306.792 2248.605 0.01915505 15(1) 1(1) 4872.364 4656.097 0.04357720 15(1) 2(1) 4152.091 3978.773 0.06649719 15(1) 3(1) 4102.173 3935.926 0.05800578 15(1) 4(1) 4066.546 3902.245 0.37562687 15(1) 5(1) 4026.209 3856.053 0.49415123 15(1) 6(1) 3697.130 3560.841 0.00319719 15(1) 7(1) 2554.000 2475.618 0.02779217 15(1) 8(1) 2515.093 2444.388 0.00102528 15(1) 9(1) 2473.500 2399.256 0.19632599 15(1) 10(1) 2344.544 2275.617 0.00755037 15(1) 11(1) 2323.892 2254.745 0.17947302 15(1) 12(1) 2265.923 2197.973 0.10936129 15(1) 13(1) 2245.210 2174.980 0.06871163 15(1) 14(1) 2131.386 2070.162 0.02936389 16(1) 1(1) 4845.045 4637.696 0.06598902 16(1) 2(1) 4124.773 3963.313 0.04564841 16(1) 3(1) 4074.855 3919.939 0.04536633 16(1) 4(1) 4039.227 3882.084 0.06672545 16(1) 5(1) 3998.891 3836.636 0.05911336 16(1) 6(1) 3669.811 3545.576 0.00421311 16(1) 7(1) 2526.681 2460.786 0.04347365 16(1) 8(1) 2487.774 2426.979 0.01505712 16(1) 9(1) 2446.181 2387.292 0.10964589 16(1) 10(1) 2317.225 2260.967 0.00365655 16(1) 11(1) 2296.574 2238.474 0.33412733 16(1) 12(1) 2238.604 2186.998 0.17845974 16(1) 13(1) 2217.892 2162.550 0.04354122 16(1) 14(1) 2104.067 2053.911 0.02576878 16(1) 15(1) 2042.485 1984.804 0.11360768 17(1) 1(1) 4716.668 4528.701 0.00203542 17(1) 2(1) 3996.395 3849.366 0.02861542 17(1) 3(1) 3946.477 3805.960 0.05346975 17(1) 4(1) 3910.849 3768.128 0.06748429 17(1) 5(1) 3870.513 3721.336 0.06693838 17(1) 6(1) 3541.433 3427.149 0.11485631 17(1) 7(1) 2398.303 2345.627 0.00301895 17(1) 8(1) 2359.397 2315.499 0.01975313 17(1) 9(1) 2317.803 2277.153 0.00320247 17(1) 10(1) 2188.847 2150.911 0.13229096 17(1) 11(1) 2168.196 2126.763 0.01445552 17(1) 12(1) 2110.226 2075.095 0.00238429 17(1) 13(1) 2089.514 2051.677 0.01536562 17(1) 14(1) 1975.689 1940.257 0.07385783 17(1) 15(1) 1914.107 1873.697 0.06619626 17(1) 16(1) 1886.789 1857.783 0.01020213 18(1) 1(1) 4602.216 4407.758 0.03373600 18(1) 2(1) 3881.944 3728.104 0.01482238 18(1) 3(1) 3832.025 3685.037 0.02838696 18(1) 4(1) 3796.398 3647.606 0.21291958 18(1) 5(1) 3756.062 3601.777 0.02753068 18(1) 6(1) 3426.982 3311.131 0.01357901 18(1) 7(1) 2283.852 2225.223 0.00454776 18(1) 8(1) 2244.945 2189.223 0.22491890 18(1) 9(1) 2203.352 2155.834 0.02213127 18(1) 10(1) 2074.396 2029.253 0.08784844 18(1) 11(1) 2053.745 2007.366 0.05704649 18(1) 12(1) 1995.775 1953.937 0.01700065 18(1) 13(1) 1975.063 1932.201 0.03404512 18(1) 14(1) 1861.238 1820.355 0.04555021 18(1) 15(1) 1799.656 1753.407 0.02157432 18(1) 16(1) 1772.338 1738.353 0.00790468 18(1) 17(1) 1643.960 1625.953 0.07714147 19(1) 1(1) 4555.725 4367.505 0.04008604 19(1) 2(1) 3835.453 3688.123 0.05688543 19(1) 3(1) 3785.534 3644.564 0.00592857 19(1) 4(1) 3749.907 3608.205 0.05081212 19(1) 5(1) 3709.571 3562.830 0.01635597 19(1) 6(1) 3380.491 3270.615 0.06634467 19(1) 7(1) 2237.361 2188.483 0.00498938 19(1) 8(1) 2198.454 2155.055 0.21854478 19(1) 9(1) 2156.861 2116.162 0.02831742 19(1) 10(1) 2027.905 1988.776 0.05668541 19(1) 11(1) 2007.254 1966.698 0.15494178 19(1) 12(1) 1949.284 1914.188 0.03329453 19(1) 13(1) 1928.572 1891.004 0.00866709 19(1) 14(1) 1814.747 1779.986 0.05250085 19(1) 15(1) 1753.165 1713.175 0.01706485 19(1) 16(1) 1725.847 1698.326 0.01207173 19(1) 17(1) 1597.469 1585.644 0.01543659 19(1) 18(1) 1483.017 1466.909 0.33673115 20(1) 1(1) 4220.316 4028.634 0.10863496 20(1) 2(1) 3500.044 3351.119 0.00474024 20(1) 3(1) 3450.126 3308.195 0.01229345 20(1) 4(1) 3414.498 3270.411 0.00095976 20(1) 5(1) 3374.162 3224.579 0.00386011 20(1) 6(1) 3045.082 2932.959 0.00652975 20(1) 7(1) 1901.952 1849.937 0.01602931 20(1) 8(1) 1863.045 1817.078 0.00490484 20(1) 9(1) 1821.452 1779.490 0.00392385 20(1) 10(1) 1692.496 1652.047 0.00029077 20(1) 11(1) 1671.845 1628.849 0.02811762 20(1) 12(1) 1613.875 1575.701 0.08252765 20(1) 13(1) 1593.163 1553.021 0.02414469 20(1) 14(1) 1479.338 1442.183 2.31749340 20(1) 15(1) 1417.756 1370.651 0.52228377 20(1) 16(1) 1390.438 1357.733 0.22269624 20(1) 17(1) 1262.060 1246.133 0.08648609 20(1) 18(1) 1147.609 1124.956 0.14325467 20(1) 19(1) 1101.118 1085.561 1.03264629 21(1) 1(1) 4083.282 3903.041 0.05969186 21(1) 2(1) 3363.010 3224.777 0.01159910 21(1) 3(1) 3313.092 3181.932 0.01115856 21(1) 4(1) 3277.464 3143.966 0.04428952 21(1) 5(1) 3237.128 3098.701 0.11504868 21(1) 6(1) 2908.048 2808.559 0.02095109 21(1) 7(1) 1764.918 1723.858 0.00598564 21(1) 8(1) 1726.012 1691.129 0.02472633 21(1) 9(1) 1684.418 1651.245 0.05253752 21(1) 10(1) 1555.462 1526.221 0.00926463 21(1) 11(1) 1534.811 1504.339 0.21933890 21(1) 12(1) 1476.841 1449.475 1.29612874 21(1) 13(1) 1456.129 1427.476 0.00712123 21(1) 14(1) 1342.304 1317.464 0.09133744 21(1) 15(1) 1280.722 1246.792 0.97526727 21(1) 16(1) 1253.404 1233.791 0.16288785 21(1) 17(1) 1125.026 1121.470 0.45635959 21(1) 18(1) 1010.575 998.979 10.15731397 21(1) 19(1) 964.084 958.893 1.11239330 21(1) 20(1) 628.675 621.353 0.04347610 22(1) 1(1) 4049.415 3865.190 0.82954071 22(1) 2(1) 3329.143 3185.046 0.02120193 22(1) 3(1) 3279.224 3142.037 0.00984035 22(1) 4(1) 3243.597 3107.998 0.12130756 22(1) 5(1) 3203.261 3062.017 0.05122816 22(1) 6(1) 2874.181 2774.504 0.07907591 22(1) 7(1) 1731.051 1682.276 0.00603262 22(1) 8(1) 1692.144 1650.332 0.03243293 22(1) 9(1) 1650.551 1606.931 0.06863811 22(1) 10(1) 1521.595 1488.676 0.14578392 22(1) 11(1) 1500.944 1455.661 0.08253341 22(1) 12(1) 1442.974 1414.268 0.39602031 22(1) 13(1) 1422.262 1383.252 0.82949718 22(1) 14(1) 1308.437 1280.070 2.31982738 22(1) 15(1) 1246.855 1206.901 0.21174265 22(1) 16(1) 1219.537 1201.231 1.54511550 22(1) 17(1) 1091.159 1082.401 1.53356746 22(1) 18(1) 976.707 957.049 0.53393812 22(1) 19(1) 930.217 923.576 0.08200747 22(1) 20(1) 594.808 576.575 0.14557096 22(1) 21(1) 457.774 453.763 0.01872767 23(1) 1(1) 4041.902 3880.033 0.77386468 23(1) 2(1) 3321.630 3201.399 0.08361648 23(1) 3(1) 3271.711 3158.378 0.00641566 23(1) 4(1) 3236.084 3122.923 0.04267631 23(1) 5(1) 3195.748 3077.588 0.01030582 23(1) 6(1) 2866.668 2794.012 0.12646867 23(1) 7(1) 1723.538 1699.189 0.01383962 23(1) 8(1) 1684.631 1666.942 0.02607601 23(1) 9(1) 1643.038 1629.067 0.03321834 23(1) 10(1) 1514.082 1502.996 0.16614696 23(1) 11(1) 1493.431 1477.342 0.02076567 23(1) 12(1) 1435.461 1428.462 0.02504461 23(1) 13(1) 1414.749 1399.905 1.01995852 23(1) 14(1) 1300.924 1295.991 6.98594974 23(1) 15(1) 1239.342 1223.904 0.45310431 23(1) 16(1) 1212.024 1212.867 5.96170837 23(1) 17(1) 1083.646 1102.518 0.24349120 23(1) 18(1) 969.195 974.669 0.06242074 23(1) 19(1) 922.704 941.448 0.08525425 23(1) 20(1) 587.295 593.111 0.07923666 23(1) 21(1) 450.261 471.629 0.11799523 23(1) 22(1) 416.394 433.956 4.72267237 24(1) 1(1) 3958.383 3773.549 0.00446918 24(1) 2(1) 3238.110 3095.136 0.03150815 24(1) 3(1) 3188.192 3052.409 0.04078542 24(1) 4(1) 3152.564 3014.808 0.17372161 24(1) 5(1) 3112.228 2969.534 0.06096182 24(1) 6(1) 2783.149 2678.216 0.01507294 24(1) 7(1) 1640.018 1595.215 0.04182459 24(1) 8(1) 1601.112 1560.660 0.00425416 24(1) 9(1) 1559.518 1522.216 0.00058549 24(1) 10(1) 1430.563 1395.474 0.03220501 24(1) 11(1) 1409.911 1373.295 0.16846632 24(1) 12(1) 1351.941 1322.652 0.19259846 24(1) 13(1) 1331.229 1298.008 0.34782727 24(1) 14(1) 1217.404 1187.185 0.26642084 24(1) 15(1) 1155.823 1119.268 0.16514765 24(1) 16(1) 1128.504 1105.772 0.14832376 24(1) 17(1) 1000.126 991.425 0.43607091 24(1) 18(1) 885.675 870.335 0.16705053 24(1) 19(1) 839.184 828.851 0.09273659 24(1) 20(1) 503.775 492.620 0.02601850 24(1) 21(1) 366.741 371.664 0.16367934 24(1) 22(1) 332.874 325.663 0.98043298 24(1) 23(1) 325.361 342.065 1.25585972 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) 3837.462 3655.630 38.49831271 32.62779927 2(1) 3117.190 2976.620 11.17287557 17.43675203 3(1) 3067.271 2960.271 16.13926870 22.78040556 4(1) 3031.644 2897.172 37.43858727 46.52236146 5(1) 2991.307 2870.354 54.23879492 27.91635362 6(1) 2662.228 2559.169 4.92184562 6.30728926 7(1) 1519.098 1477.006 5.43383020 2.51078358 8(1) 1480.191 1438.437 9.58131050 2.58864074 9(1) 1438.598 1406.096 7.67732644 1.86314053 10(1) 1309.642 1278.261 1.85536631 0.77502548 11(1) 1288.991 1282.066 10.50209153 45.31151323 12(1) 1231.021 1194.017 76.74325845 25.35239478 13(1) 1210.308 1152.729 47.48868670 0.74146749 14(1) 1096.484 1071.696 39.52913265 30.00194455 15(1) 1034.902 1014.095 478.99206166 410.78927178 16(1) 1007.583 972.423 24.33067678 69.81554793 17(1) 879.206 872.898 15.85623081 12.54523207 18(1) 764.754 754.319 43.31017442 62.87053447 19(1) 718.263 710.958 83.80489054 72.77805365 20(1) 382.854 373.766 78.30470087 86.83807000 21(1) 245.820 257.586 181.41901907 1488.35445908 22(1) 211.953 204.707 1645.76936877 2036.67015292 23(1) 204.440 226.852 814.31859059 1585.91863286 24(1) 120.921 108.475 406.67905520 46.96921030 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7674.924 7139.899 2.86984260 2(2) 6234.379 5922.929 0.15129544 3(2) 6134.542 5779.218 0.40794952 4(2) 6063.288 5727.134 0.27687083 5(2) 5982.615 5599.322 0.19042507 6(2) 5324.456 5012.426 0.21326807 7(2) 3038.195 2965.524 9.13690018 8(2) 2960.382 2856.618 8.22751165 9(2) 2877.195 2769.888 15.16324542 10(2) 2619.284 2552.159 0.01077979 11(2) 2577.981 2502.133 0.03199195 12(2) 2462.041 2397.123 0.41954112 13(2) 2420.617 2352.742 0.00840703 14(2) 2192.967 2138.502 0.02199537 15(2) 2069.804 1988.960 3.12243767 16(2) 2015.167 1965.761 0.83081667 17(2) 1758.411 1744.862 0.08887558 18(2) 1529.508 1505.649 0.10496818 19(2) 1436.527 1422.091 1.10717860 20(2) 765.709 746.628 5.11000881 21(2) 491.641 495.048 0.08280307 22(2) 423.907 405.509 28.15200254 23(2) 408.881 457.079 31.21315537 24(2) 241.841 231.980 80.67720681 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6954.652 6632.343 0.00010930 3(1) 1(1) 6904.733 6589.530 0.00027674 3(1) 2(1) 6184.461 5798.425 0.43994022 4(1) 1(1) 6869.106 6551.861 0.01071093 4(1) 2(1) 6148.833 5865.083 0.08261067 4(1) 3(1) 6098.915 5826.106 0.07328649 5(1) 1(1) 6828.769 6506.019 0.06863789 5(1) 2(1) 6108.497 5822.914 0.00487516 5(1) 3(1) 6058.579 5782.073 0.00906474 5(1) 4(1) 6022.951 5661.688 0.28650581 6(1) 1(1) 6499.690 6214.826 0.00001195 6(1) 2(1) 5779.417 5534.801 0.01707416 6(1) 3(1) 5729.499 5491.896 0.00656056 6(1) 4(1) 5693.872 5455.039 0.00071772 6(1) 5(1) 5653.535 5409.306 0.00385572 7(1) 1(1) 5356.560 5132.176 0.00714534 7(1) 2(1) 4636.287 4451.759 0.00330097 7(1) 3(1) 4586.369 4410.834 0.00125968 7(1) 4(1) 4550.741 4355.471 0.72211335 7(1) 5(1) 4510.405 4299.196 0.44481778 7(1) 6(1) 4181.326 4035.665 0.00154940 8(1) 1(1) 5317.653 5098.401 0.00346245 8(1) 2(1) 4597.381 4402.335 0.40121716 8(1) 3(1) 4547.462 4350.057 0.07207581 8(1) 4(1) 4511.835 4338.580 0.01601704 8(1) 5(1) 4471.499 4296.330 0.00669885 8(1) 6(1) 4142.419 4001.408 0.00290668 8(1) 7(1) 2999.289 2918.668 1.93751693 9(1) 1(1) 5276.060 5055.664 0.06416506 9(1) 2(1) 4555.787 4380.507 0.12588507 9(1) 3(1) 4505.869 4338.679 0.07594167 9(1) 4(1) 4470.241 4301.620 0.00404181 9(1) 5(1) 4429.905 4244.969 0.03790002 9(1) 6(1) 4100.825 3963.363 0.00063059 9(1) 7(1) 2957.695 2878.293 1.43277794 9(1) 8(1) 2918.789 2841.936 2.60510136 10(1) 1(1) 5147.104 4933.217 0.00013983 10(1) 2(1) 4426.831 4252.815 0.18033374 10(1) 3(1) 4376.913 4208.596 0.10680194 10(1) 4(1) 4341.286 4172.379 0.05037334 10(1) 5(1) 4300.949 4122.670 0.11801901 10(1) 6(1) 3971.870 3837.034 0.00707165 10(1) 7(1) 2828.740 2751.917 0.03397774 10(1) 8(1) 2789.833 2715.712 0.08716899 10(1) 9(1) 2748.240 2671.417 0.60808799 11(1) 1(1) 5126.453 4907.463 0.24986892 11(1) 2(1) 4406.180 4225.052 0.07357214 11(1) 3(1) 4356.262 4190.284 0.03479188 11(1) 4(1) 4320.634 4151.114 0.08299990 11(1) 5(1) 4280.298 4105.497 0.14392113 11(1) 6(1) 3951.218 3813.739 0.04483561 11(1) 7(1) 2808.088 2731.091 0.04724044 11(1) 8(1) 2769.182 2697.043 0.29620289 11(1) 9(1) 2727.588 2654.434 0.12058468 11(1) 10(1) 2598.632 2530.024 0.00573163 12(1) 1(1) 5068.483 4851.983 0.13876466 12(1) 2(1) 4348.210 4177.576 0.04098642 12(1) 3(1) 4298.292 4135.522 0.05231424 12(1) 4(1) 4262.664 4095.541 0.01688775 12(1) 5(1) 4222.328 4050.580 0.10487082 12(1) 6(1) 3893.248 3760.449 0.05828602 12(1) 7(1) 2750.118 2676.978 0.30333420 12(1) 8(1) 2711.212 2644.572 0.01760912 12(1) 9(1) 2669.618 2598.197 0.63640101 12(1) 10(1) 2540.662 2477.568 0.02764832 12(1) 11(1) 2520.011 2449.790 0.65450434 13(1) 1(1) 5047.770 4833.179 0.03568845 13(1) 2(1) 4327.498 4153.693 0.02082489 13(1) 3(1) 4277.579 4111.353 0.01837293 13(1) 4(1) 4241.952 4073.759 0.12462855 13(1) 5(1) 4201.616 4027.225 0.06782477 13(1) 6(1) 3872.536 3738.977 0.00711779 13(1) 7(1) 2729.406 2650.453 0.34576990 13(1) 8(1) 2690.499 2621.521 0.03035139 13(1) 9(1) 2648.906 2581.806 0.22428723 13(1) 10(1) 2519.950 2454.656 0.07410120 13(1) 11(1) 2499.299 2428.365 0.17090952 13(1) 12(1) 2441.329 2382.089 0.72685316 14(1) 1(1) 4933.946 4725.683 0.00505342 14(1) 2(1) 4213.673 4044.714 0.22511383 14(1) 3(1) 4163.755 4001.035 0.23682425 14(1) 4(1) 4128.127 3965.758 0.00746255 14(1) 5(1) 4087.791 3918.077 0.18281475 14(1) 6(1) 3758.712 3625.007 0.25305802 14(1) 7(1) 2615.581 2542.041 0.04392188 14(1) 8(1) 2576.675 2510.747 0.05495723 14(1) 9(1) 2535.081 2474.942 0.04342646 14(1) 10(1) 2406.126 2347.696 0.02722425 14(1) 11(1) 2385.474 2318.627 0.08650181 14(1) 12(1) 2327.504 2269.828 0.05043152 14(1) 13(1) 2306.792 2248.605 0.03398425 15(1) 1(1) 4872.364 4656.097 0.03733746 15(1) 2(1) 4152.091 3978.773 0.06667478 15(1) 3(1) 4102.173 3935.926 0.05879382 15(1) 4(1) 4066.546 3902.245 0.38401613 15(1) 5(1) 4026.209 3856.053 0.51123933 15(1) 6(1) 3697.130 3560.841 0.00358198 15(1) 7(1) 2554.000 2475.618 0.04478641 15(1) 8(1) 2515.093 2444.388 0.00167332 15(1) 9(1) 2473.500 2399.256 0.32644395 15(1) 10(1) 2344.544 2275.617 0.01323660 15(1) 11(1) 2323.892 2254.745 0.31754783 15(1) 12(1) 2265.923 2197.973 0.19849461 15(1) 13(1) 2245.210 2174.980 0.12603246 15(1) 14(1) 2131.386 2070.162 0.05658702 16(1) 1(1) 4845.045 4637.696 0.05676450 16(1) 2(1) 4124.773 3963.313 0.04594886 16(1) 3(1) 4074.855 3919.939 0.04617020 16(1) 4(1) 4039.227 3882.084 0.06856998 16(1) 5(1) 3998.891 3836.636 0.06146705 16(1) 6(1) 3669.811 3545.576 0.00474049 16(1) 7(1) 2526.681 2460.786 0.07047898 16(1) 8(1) 2487.774 2426.979 0.02475047 16(1) 9(1) 2446.181 2387.292 0.18322897 16(1) 10(1) 2317.225 2260.967 0.00645185 16(1) 11(1) 2296.574 2238.474 0.59548027 16(1) 12(1) 2238.604 2186.998 0.32553617 16(1) 13(1) 2217.892 2162.550 0.08032336 16(1) 14(1) 2104.067 2053.911 0.05005180 16(1) 15(1) 2042.485 1984.804 0.22834814 17(1) 1(1) 4716.668 4528.701 0.00179303 17(1) 2(1) 3996.395 3849.366 0.02965640 17(1) 3(1) 3946.477 3805.960 0.05604687 17(1) 4(1) 3910.849 3768.128 0.07144706 17(1) 5(1) 3870.513 3721.336 0.07176021 17(1) 6(1) 3541.433 3427.149 0.13369932 17(1) 7(1) 2398.303 2345.627 0.00513457 17(1) 8(1) 2359.397 2315.499 0.03403288 17(1) 9(1) 2317.803 2277.153 0.00561049 17(1) 10(1) 2188.847 2150.911 0.24536637 17(1) 11(1) 2168.196 2126.763 0.02711577 17(1) 12(1) 2110.226 2075.095 0.00458383 17(1) 13(1) 2089.514 2051.677 0.02987779 17(1) 14(1) 1975.689 1940.257 0.15186046 17(1) 15(1) 1914.107 1873.697 0.14094236 17(1) 16(1) 1886.789 1857.783 0.02190802 18(1) 1(1) 4602.216 4407.758 0.03053397 18(1) 2(1) 3881.944 3728.104 0.01586125 18(1) 3(1) 3832.025 3685.037 0.03073155 18(1) 4(1) 3796.398 3647.606 0.23287084 18(1) 5(1) 3756.062 3601.777 0.03049351 18(1) 6(1) 3426.982 3311.131 0.01636060 18(1) 7(1) 2283.852 2225.223 0.00815326 18(1) 8(1) 2244.945 2189.223 0.40986740 18(1) 9(1) 2203.352 2155.834 0.04095419 18(1) 10(1) 2074.396 2029.253 0.17270509 18(1) 11(1) 2053.745 2007.366 0.11337301 18(1) 12(1) 1995.775 1953.937 0.03471062 18(1) 13(1) 1975.063 1932.201 0.07029268 18(1) 14(1) 1861.238 1820.355 0.09982554 18(1) 15(1) 1799.656 1753.407 0.04908646 18(1) 16(1) 1772.338 1738.353 0.01814069 18(1) 17(1) 1643.960 1625.953 0.18927237 19(1) 1(1) 4555.725 4367.505 0.03661569 19(1) 2(1) 3835.453 3688.123 0.06153229 19(1) 3(1) 3785.534 3644.564 0.00648951 19(1) 4(1) 3749.907 3608.205 0.05618023 19(1) 5(1) 3709.571 3562.830 0.01831422 19(1) 6(1) 3380.491 3270.615 0.08092524 19(1) 7(1) 2237.361 2188.483 0.00909517 19(1) 8(1) 2198.454 2155.055 0.40456603 19(1) 9(1) 2156.861 2116.162 0.05338414 19(1) 10(1) 2027.905 1988.776 0.11370846 19(1) 11(1) 2007.254 1966.698 0.31429550 19(1) 12(1) 1949.284 1914.188 0.06938981 19(1) 13(1) 1928.572 1891.004 0.01828473 19(1) 14(1) 1814.747 1779.986 0.11766764 19(1) 15(1) 1753.165 1713.175 0.03973819 19(1) 16(1) 1725.847 1698.326 0.02835672 19(1) 17(1) 1597.469 1585.644 0.03883768 19(1) 18(1) 1483.017 1466.909 0.91577250 20(1) 1(1) 4220.316 4028.634 0.10757693 20(1) 2(1) 3500.044 3351.119 0.00564310 20(1) 3(1) 3450.126 3308.195 0.01482484 20(1) 4(1) 3414.498 3270.411 0.00117075 20(1) 5(1) 3374.162 3224.579 0.00477567 20(1) 6(1) 3045.082 2932.959 0.00888174 20(1) 7(1) 1901.952 1849.937 0.03456729 20(1) 8(1) 1863.045 1817.078 0.01076858 20(1) 9(1) 1821.452 1779.490 0.00879679 20(1) 10(1) 1692.496 1652.047 0.00070215 20(1) 11(1) 1671.845 1628.849 0.06886602 20(1) 12(1) 1613.875 1575.701 0.20894554 20(1) 13(1) 1593.163 1553.021 0.06202285 20(1) 14(1) 1479.338 1442.183 6.41070241 20(1) 15(1) 1417.756 1370.651 1.52015242 20(1) 16(1) 1390.438 1357.733 0.65434383 20(1) 17(1) 1262.060 1246.133 0.27687842 20(1) 18(1) 1147.609 1124.956 0.50801972 20(1) 19(1) 1101.118 1085.561 3.79493950 21(1) 1(1) 4083.282 3903.041 0.06101258 21(1) 2(1) 3363.010 3224.777 0.01434934 21(1) 3(1) 3313.092 3181.932 0.01399022 21(1) 4(1) 3277.464 3143.966 0.05619925 21(1) 5(1) 3237.128 3098.701 0.14811852 21(1) 6(1) 2908.048 2808.559 0.02975984 21(1) 7(1) 1764.918 1723.858 0.01385214 21(1) 8(1) 1726.012 1691.129 0.05832979 21(1) 9(1) 1684.418 1651.245 0.12693037 21(1) 10(1) 1555.462 1526.221 0.02421688 21(1) 11(1) 1534.811 1504.339 0.58167092 21(1) 12(1) 1476.841 1449.475 3.56734350 21(1) 13(1) 1456.129 1427.476 0.01990185 21(1) 14(1) 1342.304 1317.464 0.27657784 21(1) 15(1) 1280.722 1246.792 3.12059323 21(1) 16(1) 1253.404 1233.791 0.52668943 21(1) 17(1) 1125.026 1121.470 1.62340470 21(1) 18(1) 1010.575 998.979 40.56298718 21(1) 19(1) 964.084 958.893 4.62802344 21(1) 20(1) 628.675 621.353 0.27913830 22(1) 1(1) 4049.415 3865.190 0.85619813 22(1) 2(1) 3329.143 3185.046 0.02655627 22(1) 3(1) 3279.224 3142.037 0.01249414 22(1) 4(1) 3243.597 3107.998 0.15570930 22(1) 5(1) 3203.261 3062.017 0.06674344 22(1) 6(1) 2874.181 2774.504 0.11370151 22(1) 7(1) 1731.051 1682.276 0.01430593 22(1) 8(1) 1692.144 1650.332 0.07840112 22(1) 9(1) 1650.551 1606.931 0.17040227 22(1) 10(1) 1521.595 1488.676 0.39067621 22(1) 11(1) 1500.944 1455.661 0.22619186 22(1) 12(1) 1442.974 1414.268 1.11710253 22(1) 13(1) 1422.262 1383.252 2.39233023 22(1) 14(1) 1308.437 1280.070 7.22985330 22(1) 15(1) 1246.855 1206.901 0.69991331 22(1) 16(1) 1219.537 1201.231 5.13146837 22(1) 17(1) 1091.159 1082.401 5.65225870 22(1) 18(1) 976.707 957.049 2.22568685 22(1) 19(1) 930.217 923.576 0.35423239 22(1) 20(1) 594.808 576.575 1.00722408 22(1) 21(1) 457.774 453.763 0.16465032 23(1) 1(1) 4041.902 3880.033 0.79567731 23(1) 2(1) 3321.630 3201.399 0.10419802 23(1) 3(1) 3271.711 3158.378 0.00810372 23(1) 4(1) 3236.084 3122.923 0.05451713 23(1) 5(1) 3195.748 3077.588 0.01335917 23(1) 6(1) 2866.668 2794.012 0.18057685 23(1) 7(1) 1723.538 1699.189 0.03249300 23(1) 8(1) 1684.631 1666.942 0.06240623 23(1) 9(1) 1643.038 1629.067 0.08134788 23(1) 10(1) 1514.082 1502.996 0.44100348 23(1) 11(1) 1493.431 1477.342 0.05607538 23(1) 12(1) 1435.461 1428.462 0.06994441 23(1) 13(1) 1414.749 1399.905 2.90664004 23(1) 14(1) 1300.924 1295.991 21.50456976 23(1) 15(1) 1239.342 1223.904 1.47692490 23(1) 16(1) 1212.024 1212.867 19.60942597 23(1) 17(1) 1083.646 1102.518 0.88105894 23(1) 18(1) 969.195 974.669 0.25549310 23(1) 19(1) 922.704 941.448 0.36126596 23(1) 20(1) 587.295 593.111 0.53296337 23(1) 21(1) 450.261 471.629 0.99809277 23(1) 22(1) 416.394 433.956 43.41598072 24(1) 1(1) 3958.383 3773.549 0.00472482 24(1) 2(1) 3238.110 3095.136 0.04061165 24(1) 3(1) 3188.192 3052.409 0.05330520 24(1) 4(1) 3152.564 3014.808 0.22988025 24(1) 5(1) 3112.228 2969.534 0.08189870 24(1) 6(1) 2783.149 2678.216 0.02245225 24(1) 7(1) 1640.018 1595.215 0.10459718 24(1) 8(1) 1601.112 1560.660 0.01087459 24(1) 9(1) 1559.518 1522.216 0.00153443 24(1) 10(1) 1430.563 1395.474 0.09206808 24(1) 11(1) 1409.911 1373.295 0.48939168 24(1) 12(1) 1351.941 1322.652 0.58091751 24(1) 13(1) 1331.229 1298.008 1.06903890 24(1) 14(1) 1217.404 1187.185 0.89527681 24(1) 15(1) 1155.823 1119.268 0.58863466 24(1) 16(1) 1128.504 1105.772 0.53512156 24(1) 17(1) 1000.126 991.425 1.75470719 24(1) 18(1) 885.675 870.335 0.76571803 24(1) 19(1) 839.184 828.851 0.44635647 24(1) 20(1) 503.775 492.620 0.21070618 24(1) 21(1) 366.741 371.664 1.75691516 24(1) 22(1) 332.874 325.663 12.01038674 24(1) 23(1) 325.361 342.065 14.64670906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000039 RMS 0.000000011 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 --- 0.00138 0.00294 0.00314 0.04091 0.04465 Eigenvalues --- 0.04833 0.06283 0.08954 0.10078 0.10900 Eigenvalues --- 0.14426 0.15126 0.15805 0.18233 0.22156 Eigenvalues --- 0.24706 0.26220 0.29051 0.31546 0.32067 Eigenvalues --- 0.33584 0.34299 0.36768 0.52994 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86824 -0.00000 0.00000 -0.00000 -0.00000 2.86824 R2 2.70019 0.00000 0.00000 0.00000 0.00000 2.70019 R3 2.06945 -0.00000 0.00000 -0.00000 -0.00000 2.06945 R4 2.07279 -0.00000 0.00000 -0.00000 -0.00000 2.07279 R5 3.46760 -0.00000 0.00000 -0.00000 -0.00000 3.46759 R6 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R7 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R8 2.54030 0.00000 0.00000 0.00000 0.00000 2.54030 R9 1.81938 -0.00000 0.00000 -0.00000 -0.00000 1.81938 A1 1.86932 -0.00000 0.00000 -0.00000 -0.00000 1.86932 A2 1.91572 0.00000 0.00000 0.00000 0.00000 1.91572 A3 1.92006 0.00000 0.00000 0.00000 0.00000 1.92006 A4 1.94072 0.00000 0.00000 -0.00000 -0.00000 1.94072 A5 1.93127 -0.00000 0.00000 -0.00000 -0.00000 1.93127 A6 1.88700 -0.00000 0.00000 0.00000 0.00000 1.88700 A7 1.97262 0.00000 0.00000 0.00000 0.00000 1.97262 A8 1.93445 -0.00000 0.00000 -0.00000 -0.00000 1.93445 A9 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A10 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A11 1.83423 -0.00000 0.00000 -0.00000 -0.00000 1.83423 A12 1.88042 -0.00000 0.00000 -0.00000 -0.00000 1.88042 A13 1.69372 0.00000 0.00000 0.00000 0.00000 1.69372 A14 1.90296 -0.00000 0.00000 -0.00000 -0.00000 1.90296 D1 3.11111 0.00000 0.00000 0.00000 0.00000 3.11111 D2 -1.00986 0.00000 0.00000 0.00000 0.00000 -1.00986 D3 1.06747 0.00000 0.00000 0.00000 0.00000 1.06747 D4 1.00220 -0.00000 0.00000 0.00000 0.00000 1.00220 D5 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D6 -1.04144 -0.00000 0.00000 0.00000 0.00000 -1.04144 D7 -1.07210 -0.00000 0.00000 -0.00000 -0.00000 -1.07210 D8 1.09012 0.00000 0.00000 0.00000 0.00000 1.09012 D9 -3.11574 -0.00000 0.00000 -0.00000 -0.00000 -3.11574 D10 -3.10841 -0.00000 0.00000 -0.00000 -0.00000 -3.10841 D11 -1.01544 -0.00000 0.00000 -0.00000 -0.00000 -1.01544 D12 1.08196 -0.00000 0.00000 -0.00000 -0.00000 1.08196 D13 1.19250 0.00000 0.00000 0.00000 0.00000 1.19250 D14 -0.97861 0.00000 0.00000 0.00000 0.00000 -0.97861 D15 -2.99756 0.00000 0.00000 0.00000 0.00000 -2.99756 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=-3.718904D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4289 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.835 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0893 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3443 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9628 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.1042 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7628 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.0115 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.1952 -DE/DX = 0.0 ! ! A5 A(7,1,10) 110.6539 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.1169 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0228 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.8358 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.9676 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.9052 -DE/DX = 0.0 ! ! A11 A(3,2,6) 105.0934 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.7402 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0429 -DE/DX = 0.0 ! ! A14 A(1,7,8) 109.0317 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.2533 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -57.8608 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 61.1614 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 57.4221 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -178.6921 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -59.6699 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -61.4268 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 62.4591 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -178.5187 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -178.0989 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) -58.1803 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 61.9917 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 68.325 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -56.0704 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -171.7473 -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 0.756879D+00 0.192379D+01 0.641709D+01 x 0.520991D+00 0.132423D+01 0.441714D+01 y -0.169760D+00 -0.431486D+00 -0.143928D+01 z 0.522127D+00 0.132711D+01 0.442677D+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 0.510560D+02 0.756572D+01 0.841800D+01 aniso 0.180370D+02 0.267281D+01 0.297390D+01 xx 0.600010D+02 0.889123D+01 0.989282D+01 yx 0.635930D+01 0.942350D+00 0.104851D+01 yy 0.488409D+02 0.723748D+01 0.805278D+01 zx 0.126845D+00 0.187965D-01 0.209140D-01 zy -0.169800D+01 -0.251618D+00 -0.279962D+00 zz 0.443262D+02 0.656846D+01 0.730840D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03523844 -0.08318603 0.07499521 6 -0.93611113 0.35313174 -2.61291364 16 -3.27675165 -1.98351465 -3.65488365 1 -5.16021276 -1.24391793 -2.11907665 1 -1.69767482 2.25306093 -2.83054045 1 0.64110253 0.15467313 -3.92479477 8 1.81969086 1.80544014 0.60730834 1 2.46968936 1.54209773 2.28609028 1 0.76294543 -1.98488814 0.24546516 1 -1.62986206 0.06686137 1.39071537 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.756879D+00 0.192379D+01 0.641709D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.756879D+00 0.192379D+01 0.641709D+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 0.510560D+02 0.756572D+01 0.841800D+01 aniso 0.180370D+02 0.267281D+01 0.297390D+01 xx 0.534050D+02 0.791380D+01 0.880529D+01 yx 0.703552D+01 0.104256D+01 0.116000D+01 yy 0.491006D+02 0.727595D+01 0.809559D+01 zx 0.667904D+01 0.989731D+00 0.110122D+01 zy 0.309655D+01 0.458861D+00 0.510552D+00 zz 0.506625D+02 0.750741D+01 0.835312D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\11-Ma r-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\2-mercaptoethanol C1\\0,1\C,0.0098766982,-0.0533144352, 0.0303394051\C,-1.2911649145,0.446171485,-0.5709449075\S,-2.6749959354 ,-0.7430109057,-0.3760594471\H,-2.7970399092,-0.6366260712,0.958424946 6\H,-1.5685859435,1.4106513662,-0.1474865048\H,-1.1780123273,0.5762364 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Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 6 hours 47 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 26 minutes 30.2 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:02:56 2025. -----Kestrel cluster job statistics----- Time info: real 27m38.351s user 418m5.067s sys 1m51.090s Disk space usage: 272K /scratch/44374