Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/44375/Gau-2082287.inp" -scrdir="/scratch/44375/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2082288. 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 1.33764 0.43087 0.58754 S 2.72604 -0.70776 0.16199 H 2.54637 -1.57267 1.17367 H 1.62624 1.40416 0.1861 H 1.28368 0.5146 1.67221 O -0.42646 -1.27328 0.45892 H 0.18684 -1.93065 0.10676 H 0.0496 0.02285 -1.09506 H -0.77224 0.70583 0.3166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 estimate D2E/DX2 ! ! R2 R(1,7) 1.4191 estimate D2E/DX2 ! ! R3 R(1,9) 1.0964 estimate D2E/DX2 ! ! R4 R(1,10) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.8453 estimate D2E/DX2 ! ! R6 R(2,5) 1.0917 estimate D2E/DX2 ! ! R7 R(2,6) 1.0892 estimate D2E/DX2 ! ! R8 R(3,4) 1.3431 estimate D2E/DX2 ! ! R9 R(7,8) 0.9655 estimate D2E/DX2 ! ! A1 A(2,1,7) 113.1403 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8544 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.0285 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.8109 estimate D2E/DX2 ! ! A5 A(7,1,10) 105.8676 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.9262 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.4055 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.0301 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.2444 estimate D2E/DX2 ! ! A10 A(3,2,5) 105.4514 estimate D2E/DX2 ! ! A11 A(3,2,6) 108.3216 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.1044 estimate D2E/DX2 ! ! A13 A(2,3,4) 97.0653 estimate D2E/DX2 ! ! A14 A(1,7,8) 107.5803 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 61.0042 estimate D2E/DX2 ! ! D2 D(7,1,2,5) 178.8311 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -61.3933 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -63.4057 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 54.4213 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 174.1969 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 178.515 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -63.658 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 56.1175 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -66.9489 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 56.9383 estimate D2E/DX2 ! ! D12 D(10,1,7,8) 173.7047 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -86.3522 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 153.1926 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 37.652 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 1.337641 0.430869 0.587540 3 16 0 2.726037 -0.707759 0.161990 4 1 0 2.546373 -1.572670 1.173673 5 1 0 1.626239 1.404164 0.186103 6 1 0 1.283677 0.514597 1.672207 7 8 0 -0.426460 -1.273284 0.458918 8 1 0 0.186842 -1.930648 0.106755 9 1 0 0.049595 0.022846 -1.095059 10 1 0 -0.772235 0.705829 0.316603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845321 0.000000 4 H 3.214781 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089231 2.419775 2.489904 1.765555 7 O 1.419058 2.456162 3.216554 3.072172 3.384779 8 H 1.942603 2.670628 2.818869 2.614163 3.633061 9 H 1.096420 2.157935 3.045866 3.731852 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965549 0.000000 9 H 3.069615 2.078804 2.297680 0.000000 10 H 2.470021 2.014126 2.813339 1.770497 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265506 0.470978 -0.289255 2 6 0 0.072135 0.901847 0.298285 3 16 0 1.460531 -0.236780 -0.127265 4 1 0 1.280867 -1.101692 0.884418 5 1 0 0.360733 1.875142 -0.103152 6 1 0 0.018171 0.985575 1.382952 7 8 0 -1.691966 -0.802306 0.169663 8 1 0 -1.078664 -1.459670 -0.182500 9 1 0 -1.215911 0.493824 -1.384314 10 1 0 -2.037741 1.176807 0.027348 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407057 3.3783043 2.8734906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0477018832 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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) = -553.314779016 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08742 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20693 0.22171 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31030 0.31945 0.33479 0.35843 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43522 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58187 0.60571 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94317 0.97415 1.01824 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22407 1.24533 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37279 1.43805 1.47477 1.51619 Alpha virt. eigenvalues -- 1.52243 1.60402 1.66680 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92414 Alpha virt. eigenvalues -- 1.98522 2.02462 2.06006 2.11434 2.13403 Alpha virt. eigenvalues -- 2.17061 2.19976 2.22837 2.24801 2.26367 Alpha virt. eigenvalues -- 2.30522 2.31841 2.33575 2.39380 2.42962 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72331 Alpha virt. eigenvalues -- 2.75028 2.77449 2.79701 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24951 3.29791 3.34505 3.38982 Alpha virt. eigenvalues -- 3.41872 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74897 3.90293 4.18929 4.21322 4.39567 Alpha virt. eigenvalues -- 5.04224 5.39131 5.74927 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84430 23.93189 49.93418 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960070 0.209762 -0.003377 -0.024251 -0.058139 -0.022323 2 C 0.209762 5.163048 0.075917 0.012845 0.419632 0.396723 3 S -0.003377 0.075917 15.908564 0.283827 -0.034368 -0.040199 4 H -0.024251 0.012845 0.283827 0.634241 0.004491 -0.010784 5 H -0.058139 0.419632 -0.034368 0.004491 0.558188 -0.027763 6 H -0.022323 0.396723 -0.040199 -0.010784 -0.027763 0.564706 7 O 0.188265 0.006424 -0.029988 0.001103 0.007127 -0.005706 8 H -0.010216 -0.028745 0.031422 -0.000197 0.000398 0.000144 9 H 0.407372 -0.022533 -0.013838 0.000039 -0.004254 0.006782 10 H 0.413391 -0.046421 0.015265 -0.000215 -0.000014 -0.006904 7 8 9 10 1 C 0.188265 -0.010216 0.407372 0.413391 2 C 0.006424 -0.028745 -0.022533 -0.046421 3 S -0.029988 0.031422 -0.013838 0.015265 4 H 0.001103 -0.000197 0.000039 -0.000215 5 H 0.007127 0.000398 -0.004254 -0.000014 6 H -0.005706 0.000144 0.006782 -0.006904 7 O 8.076792 0.273973 -0.042069 -0.053936 8 H 0.273973 0.471939 -0.010057 0.010671 9 H -0.042069 -0.010057 0.610676 -0.042572 10 H -0.053936 0.010671 -0.042572 0.598371 Mulliken charges: 1 1 C -0.060554 2 C -0.186652 3 S -0.193225 4 H 0.098901 5 H 0.134703 6 H 0.145323 7 O -0.421984 8 H 0.260669 9 H 0.110455 10 H 0.112364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162265 2 C 0.093373 3 S -0.094324 7 O -0.161314 Electronic spatial extent (au): = 444.5291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2560 Y= 0.8403 Z= 0.0173 Tot= 0.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9848 YY= -29.6535 ZZ= -32.8792 XY= -3.2331 XZ= 1.9601 YZ= -0.4571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5190 ZZ= 1.2933 XY= -3.2331 XZ= 1.9601 YZ= -0.4571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5198 YYY= -5.8328 ZZZ= 1.9014 XYY= -0.7233 XXY= 2.9580 XXZ= -1.6526 XZZ= -1.4728 YZZ= 0.0218 YYZ= 0.3583 XYZ= -3.6501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9394 YYYY= -123.3740 ZZZZ= -65.5386 XXXY= -19.2342 XXXZ= -1.0674 YYYX= 5.8425 YYYZ= -2.4098 ZZZX= 2.1249 ZZZY= -1.2659 XXYY= -86.7847 XXZZ= -78.9995 YYZZ= -33.8922 XXYZ= -0.6888 YYXZ= 1.9917 ZZXY= 0.3096 N-N= 1.670477018832D+02 E-N=-1.643972597814D+03 KE= 5.521078162629D+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 -0.000000017 -0.000000114 -0.000000267 2 6 -0.000000126 0.000000042 -0.000000557 3 16 -0.000000008 0.000000117 0.000001451 4 1 -0.000000325 0.000000624 0.000001682 5 1 0.000000028 -0.000000021 -0.000000617 6 1 -0.000000735 0.000000815 -0.000000145 7 8 -0.000000560 0.000000563 0.000000256 8 1 0.000000737 -0.000000634 0.000000408 9 1 0.000000811 -0.000000962 -0.000000650 10 1 0.000000195 -0.000000428 -0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001682 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000149 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00459 0.01440 0.04582 0.04797 Eigenvalues --- 0.05638 0.05912 0.11592 0.11740 0.13919 Eigenvalues --- 0.14025 0.16000 0.16000 0.22057 0.22072 Eigenvalues --- 0.22849 0.26178 0.30061 0.34081 0.34461 Eigenvalues --- 0.34620 0.34902 0.42603 0.54297 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48715 -0.00000 0.00000 -0.00000 -0.00000 3.48715 R6 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53805 -0.00000 0.00000 -0.00000 -0.00000 2.53805 R9 1.82462 0.00000 0.00000 0.00000 0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.93402 -0.00000 0.00000 0.00000 0.00000 1.93402 A5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 A6 1.88367 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97930 0.00000 0.00000 0.00000 0.00000 1.97930 A8 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A10 1.84047 -0.00000 0.00000 0.00000 0.00000 1.84047 A11 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A13 1.69411 0.00000 0.00000 0.00000 0.00000 1.69411 A14 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 D1 1.06472 -0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07151 0.00000 0.00000 0.00000 0.00000 -1.07151 D4 -1.10664 -0.00000 0.00000 0.00000 0.00000 -1.10664 D5 0.94983 0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11567 D8 -1.11104 0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97944 0.00000 0.00000 0.00000 0.00000 0.97944 D10 -1.16848 0.00000 0.00000 0.00000 0.00000 -1.16848 D11 0.99376 -0.00000 0.00000 -0.00000 -0.00000 0.99376 D12 3.03172 -0.00000 0.00000 -0.00000 -0.00000 3.03172 D13 -1.50713 0.00000 0.00000 0.00001 0.00001 -1.50712 D14 2.67371 -0.00000 0.00000 0.00000 0.00000 2.67372 D15 0.65715 0.00000 0.00000 0.00000 0.00000 0.65716 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.232608D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4191 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8453 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0285 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8109 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.8676 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4055 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A9 A(1,2,6) 111.2444 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.4514 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.3216 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.1044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0653 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.5803 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.0042 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.8311 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.3933 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.4057 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 54.4213 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 174.1969 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 178.515 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -63.658 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 56.1175 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -66.9489 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 56.9383 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 173.7047 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -86.3522 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 153.1926 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 37.652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.337641 0.430869 0.587540 3 16 0 2.726037 -0.707759 0.161990 4 1 0 2.546373 -1.572670 1.173673 5 1 0 1.626239 1.404164 0.186103 6 1 0 1.283677 0.514597 1.672207 7 8 0 -0.426460 -1.273284 0.458918 8 1 0 0.186842 -1.930648 0.106755 9 1 0 0.049595 0.022846 -1.095059 10 1 0 -0.772235 0.705829 0.316603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845321 0.000000 4 H 3.214781 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089231 2.419775 2.489904 1.765555 7 O 1.419058 2.456162 3.216554 3.072172 3.384779 8 H 1.942603 2.670628 2.818869 2.614163 3.633061 9 H 1.096420 2.157935 3.045866 3.731852 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965549 0.000000 9 H 3.069615 2.078804 2.297680 0.000000 10 H 2.470021 2.014126 2.813339 1.770497 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265506 0.470978 -0.289255 2 6 0 0.072135 0.901847 0.298285 3 16 0 1.460531 -0.236780 -0.127265 4 1 0 1.280867 -1.101692 0.884418 5 1 0 0.360733 1.875142 -0.103152 6 1 0 0.018171 0.985575 1.382952 7 8 0 -1.691966 -0.802306 0.169663 8 1 0 -1.078664 -1.459670 -0.182500 9 1 0 -1.215911 0.493824 -1.384314 10 1 0 -2.037741 1.176807 0.027348 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407057 3.3783043 2.8734906 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.,0.,0.\C,1.337641,0.430869,0.58754\S,2.726037,-0.707759,0.16199\H,2 .546373,-1.57267,1.173673\H,1.626239,1.404164,0.186103\H,1.283677,0.51 4597,1.672207\O,-0.42646,-1.273284,0.458918\H,0.186842,-1.930648,0.106 755\H,0.049595,0.022846,-1.095059\H,-0.772235,0.705829,0.316603\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-553.314779\RMSD=4.111e-09\RMSF=6.814 e-07\Dipole=0.1007026,0.3305902,0.0067889\Quadrupole=-4.3213157,3.3597 775,0.9615382,-2.403704,1.4573199,-0.3398283\PG=C01 [X(C2H6O1S1)]\\@ The archive entry for this job was punched. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 1 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 06:53:47 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/44375/Gau-2082288.chk" -------------------- 2-mercaptoethanol C1 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,1.337641,0.430869,0.58754 S,0,2.726037,-0.707759,0.16199 H,0,2.546373,-1.57267,1.173673 H,0,1.626239,1.404164,0.186103 H,0,1.283677,0.514597,1.672207 O,0,-0.42646,-1.273284,0.458918 H,0,0.186842,-1.930648,0.106755 H,0,0.049595,0.022846,-1.095059 H,0,-0.772235,0.705829,0.316603 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4191 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8453 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3431 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9655 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 113.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.8544 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.0285 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.8109 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 105.8676 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.9262 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4055 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.0301 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 111.2444 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 105.4514 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 108.3216 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.1044 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 97.0653 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 107.5803 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 61.0042 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 178.8311 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -61.3933 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -63.4057 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 54.4213 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 174.1969 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 178.515 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -63.658 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 56.1175 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -66.9489 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 56.9383 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) 173.7047 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -86.3522 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 153.1926 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 37.652 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 -0.000000 -0.000000 0.000000 2 6 0 1.337641 0.430869 0.587540 3 16 0 2.726037 -0.707759 0.161990 4 1 0 2.546373 -1.572670 1.173673 5 1 0 1.626239 1.404164 0.186103 6 1 0 1.283677 0.514597 1.672207 7 8 0 -0.426460 -1.273284 0.458918 8 1 0 0.186842 -1.930648 0.106755 9 1 0 0.049595 0.022846 -1.095059 10 1 0 -0.772235 0.705829 0.316603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845321 0.000000 4 H 3.214781 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089231 2.419775 2.489904 1.765555 7 O 1.419058 2.456162 3.216554 3.072172 3.384779 8 H 1.942603 2.670628 2.818869 2.614163 3.633061 9 H 1.096420 2.157935 3.045866 3.731852 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965549 0.000000 9 H 3.069615 2.078804 2.297680 0.000000 10 H 2.470021 2.014126 2.813339 1.770497 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265506 0.470978 -0.289255 2 6 0 0.072135 0.901847 0.298285 3 16 0 1.460531 -0.236780 -0.127265 4 1 0 1.280867 -1.101692 0.884418 5 1 0 0.360733 1.875142 -0.103152 6 1 0 0.018171 0.985575 1.382952 7 8 0 -1.691966 -0.802306 0.169663 8 1 0 -1.078664 -1.459670 -0.182500 9 1 0 -1.215911 0.493824 -1.384314 10 1 0 -2.037741 1.176807 0.027348 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1407057 3.3783043 2.8734906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0477018832 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314779016 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -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 0.28394546D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404957. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85487 -19.13147 -10.22910 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03390 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52557 -0.47288 -0.46448 Alpha occ. eigenvalues -- -0.42396 -0.39024 -0.35997 -0.33198 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01131 0.00039 0.01818 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06833 0.07140 0.08742 Alpha virt. eigenvalues -- 0.09993 0.10388 0.12721 0.13985 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16874 0.18924 0.20693 0.22171 Alpha virt. eigenvalues -- 0.24052 0.24802 0.25878 0.27509 0.29664 Alpha virt. eigenvalues -- 0.31030 0.31945 0.33479 0.35843 0.37018 Alpha virt. eigenvalues -- 0.40816 0.42195 0.43522 0.45172 0.49265 Alpha virt. eigenvalues -- 0.50504 0.53397 0.55275 0.58187 0.60571 Alpha virt. eigenvalues -- 0.63172 0.64248 0.66645 0.69523 0.70327 Alpha virt. eigenvalues -- 0.76199 0.78388 0.81893 0.85729 0.89475 Alpha virt. eigenvalues -- 0.94317 0.97415 1.01824 1.05510 1.06141 Alpha virt. eigenvalues -- 1.10694 1.15980 1.22407 1.24533 1.30300 Alpha virt. eigenvalues -- 1.31073 1.37279 1.43805 1.47477 1.51619 Alpha virt. eigenvalues -- 1.52243 1.60402 1.66680 1.69716 1.73443 Alpha virt. eigenvalues -- 1.74423 1.78166 1.80958 1.86423 1.92414 Alpha virt. eigenvalues -- 1.98522 2.02462 2.06006 2.11434 2.13403 Alpha virt. eigenvalues -- 2.17061 2.19976 2.22837 2.24801 2.26367 Alpha virt. eigenvalues -- 2.30522 2.31841 2.33575 2.39380 2.42962 Alpha virt. eigenvalues -- 2.46349 2.53130 2.61203 2.70577 2.72331 Alpha virt. eigenvalues -- 2.75028 2.77449 2.79701 2.95693 3.13570 Alpha virt. eigenvalues -- 3.21365 3.24951 3.29791 3.34505 3.38982 Alpha virt. eigenvalues -- 3.41872 3.46788 3.50975 3.53812 3.55006 Alpha virt. eigenvalues -- 3.74897 3.90293 4.18929 4.21322 4.39567 Alpha virt. eigenvalues -- 5.04224 5.39131 5.74927 6.87497 6.97240 Alpha virt. eigenvalues -- 7.02102 7.14943 7.31276 7.90544 17.32892 Alpha virt. eigenvalues -- 17.37594 17.55470 23.84430 23.93189 49.93418 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960070 0.209762 -0.003377 -0.024251 -0.058139 -0.022323 2 C 0.209762 5.163048 0.075917 0.012845 0.419632 0.396723 3 S -0.003377 0.075917 15.908564 0.283827 -0.034368 -0.040199 4 H -0.024251 0.012845 0.283827 0.634241 0.004491 -0.010784 5 H -0.058139 0.419632 -0.034368 0.004491 0.558188 -0.027763 6 H -0.022323 0.396723 -0.040199 -0.010784 -0.027763 0.564706 7 O 0.188265 0.006424 -0.029988 0.001103 0.007127 -0.005706 8 H -0.010216 -0.028745 0.031422 -0.000197 0.000398 0.000144 9 H 0.407372 -0.022533 -0.013838 0.000039 -0.004254 0.006782 10 H 0.413391 -0.046421 0.015265 -0.000215 -0.000014 -0.006904 7 8 9 10 1 C 0.188265 -0.010216 0.407372 0.413391 2 C 0.006424 -0.028745 -0.022533 -0.046421 3 S -0.029988 0.031422 -0.013838 0.015265 4 H 0.001103 -0.000197 0.000039 -0.000215 5 H 0.007127 0.000398 -0.004254 -0.000014 6 H -0.005706 0.000144 0.006782 -0.006904 7 O 8.076792 0.273973 -0.042069 -0.053936 8 H 0.273973 0.471939 -0.010057 0.010671 9 H -0.042069 -0.010057 0.610676 -0.042572 10 H -0.053936 0.010671 -0.042572 0.598371 Mulliken charges: 1 1 C -0.060554 2 C -0.186652 3 S -0.193225 4 H 0.098901 5 H 0.134703 6 H 0.145323 7 O -0.421984 8 H 0.260669 9 H 0.110455 10 H 0.112364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162265 2 C 0.093373 3 S -0.094324 7 O -0.161314 APT charges: 1 1 C 0.438117 2 C 0.140945 3 S -0.147000 4 H 0.026470 5 H -0.013779 6 H -0.029515 7 O -0.598234 8 H 0.264816 9 H -0.050060 10 H -0.031760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356297 2 C 0.097651 3 S -0.120530 7 O -0.333418 Electronic spatial extent (au): = 444.5291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2560 Y= 0.8403 Z= 0.0173 Tot= 0.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9848 YY= -29.6535 ZZ= -32.8792 XY= -3.2331 XZ= 1.9601 YZ= -0.4571 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5190 ZZ= 1.2933 XY= -3.2331 XZ= 1.9601 YZ= -0.4571 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5198 YYY= -5.8328 ZZZ= 1.9014 XYY= -0.7233 XXY= 2.9580 XXZ= -1.6526 XZZ= -1.4728 YZZ= 0.0218 YYZ= 0.3583 XYZ= -3.6501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9394 YYYY= -123.3740 ZZZZ= -65.5386 XXXY= -19.2342 XXXZ= -1.0674 YYYX= 5.8425 YYYZ= -2.4098 ZZZX= 2.1249 ZZZY= -1.2659 XXYY= -86.7847 XXZZ= -78.9995 YYZZ= -33.8922 XXYZ= -0.6888 YYXZ= 1.9917 ZZXY= 0.3096 N-N= 1.670477018832D+02 E-N=-1.643972598813D+03 KE= 5.521078166460D+02 Exact polarizability: 58.107 -3.470 50.933 0.412 0.527 44.549 Approx polarizability: 76.394 -6.012 75.701 -1.760 -1.070 66.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2304 -0.0017 0.0020 0.0029 5.7375 7.1307 Low frequencies --- 128.4173 165.1233 271.0568 Diagonal vibrational polarizability: 41.3298310 24.5636843 44.5459021 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 128.4136 165.1191 271.0568 Red. masses -- 2.6401 1.2209 2.2238 Frc consts -- 0.0257 0.0196 0.0963 IR Inten -- 25.1763 46.2849 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.07 0.02 -0.01 -0.03 -0.12 0.03 0.12 2 6 0.01 0.11 -0.03 -0.02 -0.04 0.06 0.03 -0.01 -0.12 3 16 -0.12 -0.07 0.01 0.01 -0.00 -0.03 0.11 -0.00 0.03 4 1 0.24 0.39 0.47 0.64 0.42 0.44 0.22 0.20 0.23 5 1 0.04 0.06 -0.13 -0.04 0.01 0.19 -0.03 -0.08 -0.34 6 1 0.08 0.20 -0.04 -0.05 -0.18 0.06 0.17 0.22 -0.13 7 8 0.20 -0.05 -0.08 -0.08 0.03 -0.01 -0.12 -0.04 -0.07 8 1 0.48 0.14 0.01 0.10 0.02 0.30 -0.21 -0.01 -0.27 9 1 -0.15 0.24 0.06 0.11 -0.06 -0.03 -0.40 0.25 0.11 10 1 -0.07 -0.07 0.26 0.02 0.03 -0.13 -0.00 0.01 0.45 4 5 6 A A A Frequencies -- 390.3658 468.2901 648.4617 Red. masses -- 1.1116 2.6468 4.4825 Frc consts -- 0.0998 0.3420 1.1106 IR Inten -- 93.6988 10.6637 7.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.17 -0.10 0.10 -0.11 0.01 0.01 2 6 -0.01 -0.01 -0.01 0.14 0.11 0.06 -0.19 0.36 0.17 3 16 0.03 -0.00 0.00 -0.07 0.03 -0.02 0.14 -0.13 -0.05 4 1 -0.17 -0.20 -0.20 -0.07 0.04 -0.01 -0.11 -0.02 -0.01 5 1 0.01 -0.04 -0.05 0.01 -0.04 -0.39 -0.18 0.30 0.04 6 1 0.02 0.03 -0.01 0.35 0.54 0.04 -0.06 0.33 0.17 7 8 -0.04 -0.00 -0.04 -0.14 -0.08 -0.08 -0.03 -0.05 -0.00 8 1 0.56 0.14 0.73 -0.08 -0.16 0.17 -0.03 0.02 -0.13 9 1 -0.07 0.07 0.01 0.42 -0.14 0.11 0.29 -0.18 0.03 10 1 -0.03 -0.00 0.09 0.12 -0.06 -0.11 -0.40 -0.11 -0.42 7 8 9 A A A Frequencies -- 758.5352 902.3546 945.7964 Red. masses -- 1.2454 2.0161 1.4165 Frc consts -- 0.4222 0.9672 0.7465 IR Inten -- 1.8847 4.3931 20.0703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.10 0.07 -0.11 0.13 -0.06 -0.04 2 6 -0.07 -0.08 0.06 0.17 0.10 0.01 -0.08 0.09 -0.00 3 16 -0.00 0.01 0.00 -0.03 0.01 0.02 -0.00 -0.02 0.00 4 1 0.53 -0.34 -0.19 0.49 -0.35 -0.20 0.32 -0.26 -0.14 5 1 0.08 -0.31 -0.42 0.59 0.08 0.25 -0.08 0.10 0.02 6 1 0.00 0.44 0.02 -0.02 -0.06 0.01 -0.39 0.07 -0.02 7 8 0.04 0.05 -0.00 -0.05 -0.11 0.04 -0.00 0.03 -0.00 8 1 0.03 0.10 -0.11 0.02 -0.04 -0.01 -0.19 -0.24 0.18 9 1 0.14 -0.02 0.01 -0.22 -0.05 -0.10 -0.32 0.25 -0.05 10 1 -0.07 0.05 -0.15 -0.16 -0.04 -0.05 0.26 -0.13 0.47 10 11 12 A A A Frequencies -- 1065.3577 1074.9632 1183.5167 Red. masses -- 1.9227 3.0751 1.1366 Frc consts -- 1.2858 2.0936 0.9380 IR Inten -- 21.6008 85.3822 12.3993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.14 0.13 0.26 -0.11 0.02 0.07 -0.02 2 6 0.09 -0.04 0.17 -0.08 -0.08 0.06 -0.06 -0.01 -0.04 3 16 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.00 0.00 0.01 4 1 -0.38 0.32 0.17 -0.29 0.27 0.15 0.07 -0.04 -0.02 5 1 0.18 -0.19 -0.15 0.09 -0.23 -0.21 0.03 -0.03 -0.02 6 1 0.04 0.36 0.14 -0.39 0.35 0.01 0.47 -0.17 -0.01 7 8 0.03 0.06 0.00 -0.06 -0.20 0.09 0.02 -0.01 0.01 8 1 -0.17 -0.20 0.16 0.11 0.01 -0.05 -0.26 -0.39 0.25 9 1 -0.31 0.23 -0.15 0.04 0.29 -0.09 0.28 0.41 -0.00 10 1 -0.12 -0.27 0.22 0.26 0.31 0.07 -0.32 -0.31 -0.02 13 14 15 A A A Frequencies -- 1235.6424 1310.8273 1386.3111 Red. masses -- 1.1942 1.2918 1.1793 Frc consts -- 1.0743 1.3078 1.3353 IR Inten -- 4.6695 22.4268 7.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.10 0.03 -0.06 -0.04 -0.01 -0.09 -0.03 2 6 -0.05 -0.00 -0.04 -0.13 0.05 0.02 0.02 0.02 -0.02 3 16 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 4 1 -0.13 0.13 0.07 -0.04 0.04 0.02 -0.01 0.00 0.00 5 1 0.74 -0.21 0.06 0.51 -0.17 -0.03 0.09 -0.02 -0.05 6 1 -0.45 0.01 -0.06 0.62 -0.19 0.07 -0.20 -0.10 -0.03 7 8 0.01 0.02 -0.03 -0.02 -0.00 0.01 -0.04 0.01 0.05 8 1 -0.10 -0.13 0.08 0.13 0.20 -0.13 0.25 0.42 -0.26 9 1 0.08 -0.15 0.10 -0.18 -0.05 -0.04 0.48 0.55 -0.01 10 1 -0.20 -0.18 -0.06 0.32 0.18 0.12 -0.06 -0.24 0.15 16 17 18 A A A Frequencies -- 1412.0815 1455.1340 1496.6032 Red. masses -- 1.2402 1.0946 1.0861 Frc consts -- 1.4570 1.3656 1.4333 IR Inten -- 36.8834 9.4524 2.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.01 0.01 -0.01 -0.01 -0.04 0.06 -0.05 2 6 0.01 0.02 -0.01 -0.04 -0.06 -0.05 -0.01 0.00 0.00 3 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 5 1 0.12 0.03 0.08 0.06 0.22 0.67 -0.03 -0.00 -0.04 6 1 -0.10 0.04 -0.02 0.19 0.66 -0.07 0.03 -0.03 0.01 7 8 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 8 1 -0.18 -0.31 0.19 0.04 0.07 -0.04 -0.01 -0.00 -0.00 9 1 0.43 0.25 0.04 0.05 0.03 -0.00 0.45 -0.54 -0.02 10 1 0.45 0.58 0.02 -0.00 -0.07 0.05 0.06 -0.18 0.68 19 20 21 A A A Frequencies -- 2672.8875 3001.8460 3055.9725 Red. masses -- 1.0387 1.0661 1.0696 Frc consts -- 4.3722 5.6602 5.8853 IR Inten -- 0.7861 44.9381 4.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.07 -0.03 0.03 0.03 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.02 3 16 0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.14 -0.64 0.76 0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.01 -0.00 0.01 0.06 -0.03 0.18 0.59 -0.26 6 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 -0.03 0.02 0.51 7 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 -0.00 -0.05 0.00 0.94 0.00 0.00 -0.18 10 1 -0.00 0.00 0.00 0.23 -0.21 -0.11 0.35 -0.32 -0.15 22 23 24 A A A Frequencies -- 3067.8397 3115.4349 3789.7542 Red. masses -- 1.0876 1.1056 1.0657 Frc consts -- 6.0311 6.3222 9.0180 IR Inten -- 33.5642 9.4942 27.6211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.01 0.04 0.00 0.02 0.03 -0.09 -0.00 0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.14 -0.44 0.19 -0.15 -0.48 0.19 0.00 0.00 -0.00 6 1 0.01 -0.01 -0.23 -0.03 0.06 0.83 0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.02 8 1 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.62 0.70 0.36 9 1 0.00 0.00 -0.24 -0.00 0.00 0.11 0.00 0.00 -0.00 10 1 0.57 -0.51 -0.23 -0.05 0.04 0.02 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.652084 534.215112 628.065809 X 0.999563 -0.020081 0.021710 Y 0.020267 0.999760 -0.008371 Z -0.021537 0.008807 0.999729 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58266 0.16213 0.13791 Rotational constants (GHZ): 12.14071 3.37830 2.87349 Zero-point vibrational energy 209361.8 (Joules/Mol) 50.03868 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.76 237.57 389.99 561.65 673.76 (Kelvin) 932.99 1091.36 1298.29 1360.79 1532.81 1546.63 1702.82 1777.81 1885.99 1994.59 2031.67 2093.61 2153.28 3845.69 4318.99 4396.86 4413.94 4482.42 5452.61 Zero-point correction= 0.079742 (Hartree/Particle) Thermal correction to Energy= 0.085349 Thermal correction to Enthalpy= 0.086293 Thermal correction to Gibbs Free Energy= 0.050960 Sum of electronic and zero-point Energies= -553.235037 Sum of electronic and thermal Energies= -553.229430 Sum of electronic and thermal Enthalpies= -553.228486 Sum of electronic and thermal Free Energies= -553.263819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.557 18.431 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.415 Vibrational 51.780 12.469 9.972 Vibration 1 0.611 1.925 2.970 Vibration 2 0.624 1.885 2.490 Vibration 3 0.675 1.727 1.589 Vibration 4 0.758 1.491 0.999 Vibration 5 0.825 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.363013D-23 -23.440077 -53.972772 Total V=0 0.173193D+14 13.238531 30.482845 Vib (Bot) 0.167656D-35 -35.775581 -82.376320 Vib (Bot) 1 0.158819D+01 0.200904 0.462598 Vib (Bot) 2 0.122241D+01 0.087215 0.200820 Vib (Bot) 3 0.712607D+00 -0.147150 -0.338825 Vib (Bot) 4 0.459784D+00 -0.337446 -0.776999 Vib (Bot) 5 0.360710D+00 -0.442842 -1.019682 Vib (V=0) 0.799885D+01 0.903027 2.079297 Vib (V=0) 1 0.216504D+01 0.335466 0.772439 Vib (V=0) 2 0.182071D+01 0.260241 0.599226 Vib (V=0) 3 0.137052D+01 0.136886 0.315192 Vib (V=0) 4 0.117927D+01 0.071611 0.164891 Vib (V=0) 5 0.111653D+01 0.047871 0.110227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.799451D+05 4.902792 11.289095 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.891054 Inertia moments : X= 41.62682 , Y= 149.59547 , Z= 175.87634 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 -0.167244D-02 0.000000D+00 3 0.413273D-02 0.295529D-01 0.000000D+00 4 0.140562D-02 -0.327524D-01 -0.137409D-02 0.000000D+00 5 0.605079D-02 0.500837D-02 -0.259230D-01 -0.211148D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.267777D-02 0.393099D-02 0.000000D+00 7 0.138529D-01 0.135305D+00 -0.514037D+00 -0.358892D+00 0.354791D+00 8 -0.534601D-01 -0.909276D+00 -0.217820D+00 0.104657D+00 0.225030D-01 9 0.212671D+00 -0.909047D-01 0.154289D+00 0.167158D+00 -0.174536D+00 10 -0.325094D+00 0.507726D-01 0.176888D-01 0.594235D-01 -0.592781D+00 11 -0.146741D+00 0.222112D+00 -0.125402D-01 0.235510D-01 -0.332013D-01 12 0.116946D+00 -0.101948D-01 -0.489160D-02 0.000000D+00 0.137548D+00 13 0.277139D+00 0.939738D-01 -0.406783D-01 0.850004D-01 -0.334290D+00 14 0.939686D-01 0.104583D+00 -0.950870D-01 0.259230D+00 0.294845D-01 15 -0.144645D+00 0.118874D+00 -0.794050D-01 0.363543D+00 0.271513D+00 16 0.187611D+00 -0.842622D-02 -0.169374D+00 -0.732269D-01 -0.331620D+00 17 -0.377520D-01 0.274186D-01 -0.152905D+00 0.113632D+00 0.650723D-01 18 -0.831843D-01 -0.135649D+00 0.393046D+00 -0.494068D+00 0.551730D-01 19 0.512317D-01 -0.449675D-01 -0.911935D-01 -0.374900D-02 -0.111524D+00 20 0.122647D+00 -0.734444D-01 0.258486D+00 -0.276377D+00 0.429057D-01 21 0.451044D+00 -0.647483D-02 0.872674D-02 -0.621982D-01 -0.620123D-01 22 -0.100168D+00 -0.548511D-01 0.281974D-01 -0.216133D+00 -0.191710D+00 23 0.190445D+00 0.272200D-01 -0.444354D-01 0.172711D+00 0.619084D-01 24 0.000000D+00 -0.158330D-01 -0.106433D-01 -0.998041D-01 -0.133980D+00 6 7 8 9 10 6 0.000000D+00 7 -0.339291D-02 0.000000D+00 8 0.160988D-01 0.279943D-01 0.000000D+00 9 -0.487265D-02 -0.380453D+00 -0.180271D-01 0.000000D+00 10 -0.225395D-02 0.751032D-01 0.649825D-02 0.657522D-01 0.000000D+00 11 -0.325879D-01 -0.162151D+00 0.112468D+00 0.901744D-01 -0.540190D-01 12 -0.130774D+00 0.112073D+00 0.121557D+00 -0.292749D-01 -0.361717D-01 13 0.462710D-01 0.224246D+00 0.440674D-01 -0.364738D-01 0.806896D-01 14 0.177719D+00 0.549986D-01 -0.516542D-01 0.198409D-02 -0.123038D+00 15 0.262897D+00 -0.541497D-01 -0.575390D-01 -0.151473D+00 -0.232984D-02 16 0.229890D+00 -0.220465D-01 -0.292970D-01 0.213957D+00 -0.575391D-01 17 0.289232D+00 0.370135D-01 0.638723D-01 -0.336203D-02 0.129224D+00 18 0.342048D+00 -0.208802D-02 0.631204D-01 -0.328212D-01 -0.282407D-01 19 0.530034D-01 -0.643280D-01 -0.280060D-01 0.521396D-01 -0.106864D+00 20 -0.999312D-02 -0.961765D-02 0.113743D-01 -0.324951D-01 0.562475D-01 21 0.261943D+00 -0.832247D-02 0.520034D-01 -0.179352D+00 0.271283D+00 22 -0.188481D+00 -0.403191D-01 -0.520507D-01 0.162887D+00 -0.164995D+00 23 -0.553131D+00 -0.110308D-01 0.198577D-01 -0.112470D+00 0.108138D+00 24 -0.390471D+00 0.231439D-01 -0.488585D-02 0.510748D-01 0.282509D-01 11 12 13 14 15 11 0.000000D+00 12 -0.886501D-01 0.000000D+00 13 0.792660D-01 -0.125015D+00 0.000000D+00 14 -0.135496D+00 0.175403D+00 0.560000D-01 0.000000D+00 15 -0.138280D+00 -0.786714D-01 0.244363D+00 -0.279172D+00 0.000000D+00 16 0.649002D-01 0.410524D-02 -0.136724D+00 0.660467D-01 0.204020D+00 17 0.384563D-01 -0.554690D-01 -0.322304D-01 0.146964D+00 -0.168228D-01 18 0.288796D-01 0.110567D+00 0.283718D-01 0.139265D-01 -0.107723D+00 19 0.585385D-01 -0.731381D-01 -0.155014D+00 -0.110813D+00 -0.241489D+00 20 -0.519616D-01 0.123777D+00 0.108951D+00 -0.189287D+00 0.241656D+00 21 0.149285D+00 -0.144373D+00 -0.274323D+00 -0.139027D+00 0.144081D+00 22 -0.166160D-01 -0.376997D-01 0.122068D+00 -0.401554D+00 0.276528D-01 23 0.440529D-01 -0.234519D-01 -0.154895D+00 0.741410D-01 -0.533202D-01 24 0.344374D-01 -0.764412D-01 0.472498D-01 -0.269451D+00 0.116026D+00 16 17 18 19 20 16 0.000000D+00 17 0.879477D-01 0.000000D+00 18 0.328068D-01 0.799287D-01 0.000000D+00 19 -0.147636D+00 -0.659636D-01 0.117185D+00 0.000000D+00 20 -0.286014D-01 0.605883D-01 -0.432886D-01 -0.408565D-02 0.000000D+00 21 -0.179795D+00 0.751070D-01 0.898698D-01 0.211854D-02 -0.101572D+00 22 -0.158812D+00 0.504162D-01 0.346489D-01 0.266384D+00 -0.157702D+00 23 -0.240269D-01 -0.277183D-01 -0.788532D-01 -0.259938D+00 0.117354D+00 24 -0.855029D-01 0.949693D-01 -0.668213D-01 0.175241D+00 -0.129713D+00 21 22 23 24 21 0.000000D+00 22 -0.106109D-01 0.000000D+00 23 0.107794D-01 -0.363178D-01 0.000000D+00 24 -0.656655D-01 0.115880D+00 -0.113123D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.114268D-02 0.000000D+00 3 0.000000D+00 -0.482309D-02 0.000000D+00 4 0.000000D+00 0.122938D-01 0.460821D-02 0.000000D+00 5 0.349083D-02 0.203407D-02 -0.284859D-01 -0.111422D-01 0.000000D+00 6 -0.223675D-02 -0.327493D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 0.590130D-02 0.101977D+00 -0.527077D+00 -0.303836D+00 0.259939D+00 8 -0.124193D-01 0.293071D+00 0.216992D-01 -0.616975D-01 0.544789D-02 9 0.425341D-01 0.127811D-01 -0.180515D+00 -0.251956D+00 0.395255D+00 10 -0.749590D-01 -0.104329D+00 -0.128185D+00 -0.241138D+00 0.387559D+00 11 -0.290363D-01 0.609238D+00 -0.140840D+00 0.142837D+00 -0.272247D+00 12 0.244203D-01 -0.155159D+00 0.337181D+00 -0.315238D+00 0.971692D-01 13 0.411849D-01 0.428356D+00 -0.770224D-01 0.222903D+00 0.235379D+00 14 0.131752D-01 0.143189D+00 0.251423D-01 0.118724D+00 0.706088D-01 15 -0.202311D-01 0.551934D-01 0.112486D+00 0.505955D-01 0.198572D+00 16 0.433203D-01 -0.220764D+00 -0.109064D+00 -0.227761D+00 -0.436639D+00 17 -0.127172D-02 -0.325683D-01 0.115425D+00 -0.163939D+00 -0.870848D-01 18 -0.609634D-01 0.254521D-01 -0.205821D-02 0.961609D-01 0.175243D+00 19 0.384484D-01 -0.463569D-01 -0.759642D-01 -0.975672D-01 -0.227134D+00 20 0.104272D+00 0.503952D-01 -0.324072D-01 0.155893D+00 0.171351D+00 21 0.639473D+00 0.179583D-01 -0.278284D-01 0.389121D-02 -0.440935D-01 22 -0.102935D+00 0.423677D-01 -0.143955D+00 0.262939D-01 -0.229092D+00 23 0.221335D+00 -0.258243D-02 0.530315D-01 -0.123240D-01 0.959048D-01 24 0.965861D-01 0.284643D-01 -0.519989D-01 0.679619D-02 -0.943948D-01 6 7 8 9 10 6 0.000000D+00 7 0.659422D-02 0.000000D+00 8 -0.398845D-02 0.113912D-02 0.000000D+00 9 -0.497905D-02 0.303295D+00 0.906804D-01 0.000000D+00 10 -0.442511D-02 -0.600164D-01 0.561801D-01 -0.807639D-01 0.000000D+00 11 -0.315693D-01 0.146104D+00 0.328474D+00 -0.250033D-01 0.462920D-01 12 -0.848353D-01 -0.156140D+00 0.451250D+00 0.169609D+00 -0.948684D-01 13 0.401503D-01 -0.219565D+00 -0.433930D-02 -0.117309D-01 -0.184273D-01 14 0.116746D+00 -0.414430D-01 -0.109468D+00 0.599407D-01 -0.346993D-01 15 0.190065D+00 0.256095D-01 -0.106366D+00 0.172407D+00 -0.558956D-01 16 0.191251D+00 0.690637D-01 0.263653D-01 -0.173071D+00 0.573112D-01 17 0.250333D+00 -0.335567D-01 0.198626D+00 -0.905549D-01 -0.441914D-01 18 0.334427D+00 -0.308452D-01 0.121481D+00 0.911268D-01 0.655029D-01 19 0.872477D-01 0.826083D-01 -0.397889D-02 -0.732767D-01 0.000000D+00 20 0.171767D-02 -0.476972D-02 -0.628167D-01 0.173481D+00 -0.171436D+00 21 -0.166904D+00 0.135656D-01 -0.476254D-01 0.212452D+00 -0.326892D+00 22 0.730693D-01 0.324918D-01 -0.461578D-01 -0.580819D-01 0.189689D-01 23 0.481367D+00 0.229343D-01 -0.289750D-01 0.917701D-01 -0.148660D+00 24 0.202455D+00 -0.440128D-01 -0.192640D-02 0.425953D-01 -0.119161D-01 11 12 13 14 15 11 0.000000D+00 12 -0.134409D+00 0.000000D+00 13 -0.519768D-01 0.515283D-01 0.000000D+00 14 -0.625107D-01 -0.253168D+00 -0.553946D-01 0.000000D+00 15 -0.177351D+00 -0.124608D+00 -0.125424D+00 0.250219D+00 0.000000D+00 16 -0.150963D+00 0.191611D+00 0.151907D+00 0.114998D+00 0.185104D+00 17 -0.140463D-01 -0.187500D+00 -0.364681D-01 -0.118518D+00 -0.112238D+00 18 0.269629D+00 0.263367D+00 0.174584D-01 -0.101002D+00 0.700923D-01 19 -0.945640D-01 -0.111792D-01 0.000000D+00 0.484689D-01 -0.230271D+00 20 0.107824D+00 0.301595D+00 -0.904631D-01 0.145212D+00 -0.119560D+00 21 -0.160796D+00 0.709541D-01 0.353875D+00 0.174154D+00 -0.142840D+00 22 0.199197D-01 -0.158752D-01 -0.158846D-01 0.167282D+00 -0.366480D+00 23 -0.403265D-01 0.105598D+00 0.302541D-01 -0.919855D-01 -0.848968D-01 24 -0.416812D-01 0.635213D-01 0.919617D-01 -0.102466D+00 -0.306379D+00 16 17 18 19 20 16 0.000000D+00 17 0.956823D-01 0.000000D+00 18 0.932933D-02 0.106756D+00 0.000000D+00 19 -0.716300D-01 0.102203D+00 -0.613682D-01 0.000000D+00 20 -0.418441D-01 -0.895494D-01 0.152805D+00 -0.185689D+00 0.000000D+00 21 0.222868D+00 0.157217D+00 0.704476D-01 0.680896D-01 -0.281029D-02 22 -0.325696D+00 0.335356D+00 -0.203170D-01 0.931770D-01 -0.105610D+00 23 0.000000D+00 -0.479121D+00 -0.285697D+00 -0.831119D-01 0.306108D-01 24 -0.176281D+00 0.191001D-01 -0.160479D+00 -0.732958D-01 -0.161926D+00 21 22 23 24 21 0.000000D+00 22 0.329712D-01 0.000000D+00 23 -0.660863D-01 0.167728D+00 0.000000D+00 24 0.112186D+00 -0.288956D+00 -0.445090D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.168811D-02 0.000000D+00 3 0.668262D-02 0.306425D-02 0.000000D+00 4 0.456037D-02 0.000000D+00 -0.391237D-02 0.000000D+00 5 -0.122964D-02 -0.202922D-02 -0.698668D-02 0.247811D-02 0.000000D+00 6 0.107070D-02 -0.240992D-02 -0.104074D-02 0.175607D-02 0.000000D+00 7 0.134025D-01 -0.168728D-02 -0.880661D-01 -0.375884D-01 -0.459554D-02 8 -0.699149D-01 -0.266403D-01 -0.211504D-01 -0.481057D-01 -0.139221D-01 9 0.285295D+00 0.000000D+00 0.603484D+00 0.297003D+00 0.208724D+00 10 -0.418600D+00 0.556115D-01 -0.761858D-01 -0.102211D+00 -0.732737D-01 11 -0.193479D+00 0.231785D+00 0.508653D+00 -0.216299D+00 0.694541D-01 12 0.148860D+00 0.392627D+00 0.143944D+00 -0.559255D+00 -0.113659D+00 13 0.396744D+00 0.498432D-01 -0.304735D+00 -0.279585D+00 -0.163121D+00 14 0.135165D+00 -0.542236D-01 -0.102922D+00 0.421845D-01 -0.125750D-01 15 -0.214388D+00 -0.444199D-01 0.305004D-01 0.111367D+00 0.463558D-01 16 0.242358D+00 0.958621D-02 0.249752D-01 0.277891D-01 0.274352D-02 17 -0.618040D-01 0.157233D+00 0.603985D-01 -0.207441D+00 -0.407328D-01 18 -0.235530D-01 0.746361D-01 0.917427D-01 -0.124985D+00 -0.829463D-02 19 0.155453D-01 -0.972761D-02 0.961400D-01 0.735083D-01 0.387305D-01 20 0.275099D-02 -0.414987D-01 -0.228458D-01 0.184994D-01 0.119678D-01 21 -0.462778D+00 0.723703D-02 0.714236D-02 -0.173765D-01 -0.734823D-02 22 0.268252D-01 -0.233077D-01 0.255259D-01 0.306496D-01 0.104125D-01 23 -0.103633D+00 -0.743771D-02 0.122510D-01 0.382692D-01 0.156575D-01 24 -0.185242D+00 0.169926D-01 -0.491205D-01 -0.594271D-01 -0.368038D-01 6 7 8 9 10 6 0.000000D+00 7 0.581025D-02 0.000000D+00 8 0.000000D+00 0.568945D-01 0.000000D+00 9 -0.722998D-02 0.484797D+00 0.401658D-01 0.000000D+00 10 -0.612955D-02 0.458989D+00 0.908677D-01 0.147938D+00 0.000000D+00 11 -0.313362D-01 -0.169854D-01 -0.558065D+00 0.191657D-01 0.252987D+00 12 -0.104541D+00 -0.803403D-01 0.599698D-01 -0.337486D-01 -0.147343D+00 13 0.474666D-01 0.204637D+00 -0.342183D+00 0.416890D-01 0.884004D-01 14 0.134070D+00 -0.174116D-01 -0.199423D+00 0.190116D+00 -0.126651D+00 15 0.209815D+00 -0.113990D-01 -0.388650D-01 -0.901677D-01 -0.258855D-01 16 0.199183D+00 -0.761039D-01 0.209574D+00 0.141214D+00 0.390892D+00 17 0.260133D+00 -0.102700D+00 -0.288828D-01 -0.945798D-01 0.258996D-01 18 0.342327D+00 0.794506D-01 0.114411D-01 -0.533292D-01 -0.245470D+00 19 0.814357D-01 -0.201396D-01 0.785702D-01 0.488727D-02 0.136347D+00 20 0.000000D+00 0.912628D-01 -0.289578D-01 -0.109726D+00 -0.522137D-01 21 -0.943794D-01 0.121934D-01 -0.413183D-01 0.134008D+00 -0.158195D+00 22 0.277891D-01 -0.456948D-02 0.246670D-02 -0.356758D-01 0.180972D+00 23 0.307765D+00 0.368093D-01 0.943399D-02 0.211727D-01 -0.766945D-01 24 0.101846D+00 -0.177961D-01 -0.552100D-01 0.860305D-01 -0.237326D-02 11 12 13 14 15 11 0.000000D+00 12 -0.492835D-02 0.000000D+00 13 -0.221561D-01 0.135560D+00 0.000000D+00 14 -0.217156D+00 0.817502D-01 -0.558506D-01 0.000000D+00 15 0.397982D-01 0.184252D+00 -0.360490D+00 0.104739D+00 0.000000D+00 16 -0.121832D+00 -0.513938D-02 0.736535D-01 0.313773D+00 -0.301877D+00 17 -0.980427D-01 0.732980D-01 0.390703D-01 -0.268893D+00 -0.773339D-01 18 0.231744D+00 -0.338180D+00 0.159754D+00 -0.167104D-01 0.199864D+00 19 0.489957D-01 0.105716D+00 0.146882D+00 -0.929893D-01 0.252872D-01 20 0.141567D+00 -0.108355D+00 -0.574027D-01 0.546500D+00 -0.216151D+00 21 -0.753131D-01 0.652283D-01 0.227815D+00 -0.856266D-01 -0.103810D+00 22 -0.325851D-02 -0.162844D+00 0.240585D+00 0.218519D-01 0.156930D+00 23 -0.686238D-01 0.129294D-01 -0.616978D-01 0.293824D+00 0.183153D+00 24 -0.586073D-01 -0.111353D+00 0.249757D+00 -0.193471D+00 0.191704D+00 16 17 18 19 20 16 0.000000D+00 17 -0.126814D+00 0.000000D+00 18 -0.387546D-01 -0.128414D+00 0.000000D+00 19 0.144231D+00 -0.425990D+00 0.220664D+00 0.000000D+00 20 -0.281805D+00 -0.527527D-01 -0.200429D-01 0.304403D+00 0.000000D+00 21 0.265186D-01 -0.170682D+00 -0.164725D+00 -0.738400D-01 0.998812D-02 22 0.251407D-01 -0.779489D-01 0.136027D+00 -0.501759D-01 -0.141582D+00 23 0.369516D+00 0.148167D+00 0.436527D+00 -0.644836D-01 -0.182276D+00 24 -0.211774D-01 0.409177D+00 0.281025D-02 0.307771D+00 0.410265D+00 21 22 23 24 21 0.000000D+00 22 0.489771D-01 0.000000D+00 23 0.339669D-01 -0.107523D+00 0.000000D+00 24 -0.519993D-01 -0.487757D-01 0.592619D-01 0.000000D+00 271 Coriolis couplings larger than .100D-02 along the X axis 268 Coriolis couplings larger than .100D-02 along the Y axis 271 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -1.10700 -0.82450 -0.95580 -0.40994 0.47853 -1.60073 Q( 2) 0.58228 0.34593 1.37674 -0.01720 -0.48349 -0.81454 Q( 3) -1.76099 -0.50775 -1.19067 -0.47797 0.00256 -2.43676 Q( 4) 2.25039 -0.80188 1.12366 -0.00632 0.61166 0.24262 Q( 5) -2.45057 -0.30744 -2.50422 -0.25843 0.17012 -0.62428 Q( 6) 2.62489 -0.24438 1.54098 0.27364 1.29788 1.15390 Q( 7) -0.11704 0.00062 0.29626 0.86249 -1.05250 -0.66045 Q( 8) -0.31767 -0.03609 -0.56191 0.00910 -1.30936 0.23389 Q( 9) 2.24655 0.04960 -1.23403 0.26116 0.04413 1.86886 Q( 10) -1.82345 -0.92335 1.46677 1.88268 1.10329 -1.03696 Q( 11) -0.15431 -1.32134 -0.28782 -0.68165 -0.30797 -1.96018 Q( 12) -3.17124 -0.93906 -0.83456 2.18741 -0.77565 -1.40719 Q( 13) 0.97088 0.21218 -0.57664 -0.23385 2.10849 0.95894 Q( 14) -5.25030 0.87288 -0.55976 -2.09820 -1.57610 -2.97656 Q( 15) 0.39659 0.93615 -4.69216 1.20514 1.21405 0.76990 Q( 16) 2.08594 0.82278 -2.80230 0.79663 -0.37333 -0.69489 Q( 17) 5.20561 -3.33498 5.05115 -2.23789 0.76252 9.18941 Q( 18) -2.13955 3.53330 -0.26329 -0.52631 -0.23514 -2.68986 Q( 19) -6.79306 -3.72644 -9.46890 -1.42568 2.13635 -14.37817 Q( 20) 1.79890 -7.13557 -3.79596 0.38147 -1.72464 -1.01840 Q( 21) -1.13685 1.47438 3.29043 0.48017 0.68421 4.28290 Q( 22) -0.92686 -0.49972 13.34188 -1.05660 0.10416 15.70191 Q( 23) -1.28059 0.15259 7.06058 0.05901 -0.31386 2.74057 Q( 24) 2.74637 3.33236 -13.42587 -1.96053 -0.70453 -9.92401 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00018 -0.00001 -0.00001 Q( 2) -0.00044 -0.00002 -0.00001 Q( 3) -0.00026 -0.00002 -0.00002 Q( 4) -0.00031 -0.00002 -0.00001 Q( 5) -0.00038 -0.00003 -0.00000 Q( 6) -0.00039 -0.00002 -0.00001 Q( 7) -0.00115 -0.00006 -0.00018 Q( 8) 0.00030 -0.00010 -0.00011 Q( 9) 0.00083 0.00004 0.00008 Q( 10) 0.00013 0.00001 0.00005 Q( 11) 0.00002 0.00003 0.00011 Q( 12) -0.00029 0.00003 -0.00002 Q( 13) -0.00010 -0.00000 -0.00001 Q( 14) -0.00028 0.00001 -0.00005 Q( 15) 0.00015 -0.00002 0.00001 Q( 16) 0.00022 0.00002 0.00005 Q( 17) 0.00004 -0.00002 -0.00002 Q( 18) 0.00021 0.00001 -0.00000 Q( 19) -0.00042 -0.00002 -0.00000 Q( 20) -0.00016 -0.00002 0.00003 Q( 21) 0.00069 0.00006 0.00002 Q( 22) 0.00072 -0.00007 -0.00006 Q( 23) 0.00084 0.00009 0.00008 Q( 24) 0.00073 -0.00012 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -5.25798 -0.31461 -0.42529 Q( 2) -13.15646 -0.72074 -0.16662 Q( 3) -7.72768 -0.55350 -0.56158 Q( 4) -9.21635 -0.50510 -0.42587 Q( 5) -11.47203 -0.87488 -0.07214 Q( 6) -11.67292 -0.54758 -0.29826 Q( 7) -34.55099 -1.79895 -5.49464 Q( 8) 8.94911 -3.08864 -3.20468 Q( 9) 24.85928 1.12146 2.33020 Q( 10) 3.79741 0.28186 1.45823 Q( 11) 0.47995 0.84783 3.15612 Q( 12) -8.82162 0.87498 -0.46402 Q( 13) -3.13299 -0.06188 -0.33742 Q( 14) -8.39935 0.21784 -1.57171 Q( 15) 4.53176 -0.66051 0.24282 Q( 16) 6.62007 0.65425 1.44444 Q( 17) 1.06940 -0.48076 -0.51904 Q( 18) 6.15060 0.16491 -0.06132 Q( 19) -12.44801 -0.73158 -0.12119 Q( 20) -4.81871 -0.70907 0.76567 Q( 21) 20.67115 1.91171 0.62315 Q( 22) 21.49616 -2.04412 -1.72808 Q( 23) 25.19515 2.60945 2.33167 Q( 24) 21.92972 -3.53763 1.20766 ================================================== 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 -0.4764313308D-05 -0.1428305197D+00 TauP bbaa 0.3047302655D-06 0.9135583531D-02 TauP bbbb -0.5967674427D-06 -0.1789063785D-01 TauP ccaa 0.4116973848D-06 0.1234237709D-01 TauP ccbb -0.3398295942D-06 -0.1018783493D-01 TauP cccc -0.2073458001D-06 -0.6216070706D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910538552 | [2B-A-C]/[A-C] Delta : 0.0544730724 | [B-C]/[A-C] Sigma : 35.7143849353 | [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 : 0.1005141554D-06 0.3013338570D-02 DELTA K : 0.1486256152D-05 0.4455683849D-01 DELTA JK : -0.3956919801D-06 -0.1186254713D-01 delta J : 0.2433885267D-07 0.7296604466D-03 delta K : 0.2668320379D-06 0.7999423251D-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 0.404970351 0.404970320 12140.70475 b 0.112688101 0.112688672 3378.32141 c 0.095849330 0.095848790 2873.47442 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9662496615D-07 0.2896743611D-02 DJK -0.3723568449D-06 -0.1116297738D-01 DK 0.1466810206D-05 0.4397386370D-01 dJ 0.2433885267D-07 0.7296604466D-03 R5 0.5483981373D-08 0.1644056255D-03 R6 -0.1944594602D-08 -0.5829747955D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9677851720D-07 0.2901346955D-02 D JK : -0.3732781512D-06 -0.1119059745D-01 D K : 0.1467577961D-05 0.4399688042D-01 d 1 : -0.2433885267D-07 -0.7296604466D-03 d 2 : -0.1867819076D-08 -0.5599580719D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.404970351 0.404970338 12140.70531 b 0.112688101 0.112688131 3378.30519 c 0.095849330 0.095849316 2873.49020 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1491918607D-06 0.4472659463D-02 DJK -0.4507488541D-06 -0.1351311069D-01 DK 0.1492635320D-05 0.4474808116D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9662496615D-07 0.2896743611D-02 DJK -0.3723568449D-06 -0.1116297738D-01 DK 0.1466810206D-05 0.4397386370D-01 dJ 0.2433885267D-07 0.7296604466D-03 R5 0.5483981373D-08 0.1644056255D-03 R6 -0.1944594602D-08 -0.5829747955D-04 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015885 0.015885 0.068581 2 0.019323 0.019323 0.101482 3 0.019623 0.019623 0.104655 4 0.019699 0.019699 0.105469 5 0.020054 0.020054 0.109307 6 0.022522 0.022522 0.137868 7 0.040224 0.040283 0.439756 8 0.041371 0.041444 0.465178 9 0.042632 0.042726 0.493976 10 0.043424 0.043532 0.512512 11 0.045925 0.046090 0.573237 12 0.048719 0.048971 0.645119 13 0.050865 0.051203 0.703196 14 0.056002 0.056631 0.852390 15 0.056507 0.057172 0.867829 16 0.063650 0.064990 1.101108 17 0.066714 0.068451 1.209681 18 0.079363 0.083553 1.711882 19 0.092835 0.101329 2.342376 20 0.128552 0.158513 4.491541 21 0.154214 0.209504 6.463707 22 0.222093 0.386673 13.406173 23 0.364583 0.963018 36.126908 24 0.468795 1.561126 59.731479 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040917 0.046919 Y(1) (Angs) 0.034298 0.042646 Z(1) (Angs) 0.037448 0.048799 X(2) (Angs) 0.036432 0.038623 Y(2) (Angs) 0.046208 0.063113 Z(2) (Angs) 0.037500 0.048145 X(3) (Angs) 0.035352 0.056274 Y(3) (Angs) 0.019403 0.031604 Z(3) (Angs) 0.012380 0.017842 X(4) (Angs) 0.224438 0.339539 Y(4) (Angs) 0.182161 0.277015 Z(4) (Angs) 0.187045 0.296758 X(5) (Angs) 0.116475 0.118728 Y(5) (Angs) 0.093645 0.097690 Z(5) (Angs) 0.137198 0.169218 X(6) (Angs) 0.124661 0.133252 Y(6) (Angs) 0.146535 0.181114 Z(6) (Angs) 0.080136 0.086865 X(7) (Angs) 0.059029 0.097866 Y(7) (Angs) 0.027870 0.035571 Z(7) (Angs) 0.027426 0.041655 X(8) (Angs) 0.173745 0.251775 Y(8) (Angs) 0.103499 0.116487 Z(8) (Angs) 0.184126 0.234485 X(9) (Angs) 0.141401 0.167778 Y(9) (Angs) 0.128355 0.158578 Z(9) (Angs) 0.080247 0.085445 X(10) (Angs) 0.101956 0.105789 Y(10) (Angs) 0.099869 0.103657 Z(10) (Angs) 0.144479 0.187436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000027 -0.000000108 -0.000000271 2 6 -0.000000120 0.000000047 -0.000000555 3 16 -0.000000018 0.000000110 0.000001461 4 1 -0.000000320 0.000000630 0.000001677 5 1 0.000000027 -0.000000024 -0.000000616 6 1 -0.000000732 0.000000813 -0.000000151 7 8 -0.000000559 0.000000564 0.000000260 8 1 0.000000737 -0.000000637 0.000000406 9 1 0.000000811 -0.000000963 -0.000000648 10 1 0.000000200 -0.000000432 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0665165553 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000086 0.000132 0.000086 Rot= 1.000000 0.000040 -0.000009 -0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314778909 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28303446D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85490 -19.13141 -10.22908 -10.21279 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90162 -5.89528 -1.03387 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61814 -0.52552 -0.47289 -0.46450 Alpha occ. eigenvalues -- -0.42396 -0.39028 -0.35993 -0.33200 -0.29403 Alpha occ. eigenvalues -- -0.25488 Alpha virt. eigenvalues -- -0.01133 0.00038 0.01818 0.02820 0.03424 Alpha virt. eigenvalues -- 0.04035 0.06387 0.06832 0.07139 0.08737 Alpha virt. eigenvalues -- 0.09995 0.10387 0.12719 0.13979 0.15808 Alpha virt. eigenvalues -- 0.16369 0.16889 0.18923 0.20706 0.22174 Alpha virt. eigenvalues -- 0.24048 0.24799 0.25874 0.27509 0.29662 Alpha virt. eigenvalues -- 0.31024 0.31944 0.33472 0.35828 0.37016 Alpha virt. eigenvalues -- 0.40832 0.42206 0.43514 0.45170 0.49272 Alpha virt. eigenvalues -- 0.50499 0.53393 0.55271 0.58205 0.60565 Alpha virt. eigenvalues -- 0.63166 0.64253 0.66649 0.69518 0.70316 Alpha virt. eigenvalues -- 0.76193 0.78396 0.81897 0.85725 0.89491 Alpha virt. eigenvalues -- 0.94317 0.97414 1.01827 1.05499 1.06130 Alpha virt. eigenvalues -- 1.10698 1.15990 1.22393 1.24517 1.30296 Alpha virt. eigenvalues -- 1.31082 1.37306 1.43824 1.47488 1.51623 Alpha virt. eigenvalues -- 1.52251 1.60403 1.66677 1.69705 1.73458 Alpha virt. eigenvalues -- 1.74423 1.78157 1.80946 1.86415 1.92385 Alpha virt. eigenvalues -- 1.98504 2.02472 2.06038 2.11422 2.13419 Alpha virt. eigenvalues -- 2.17085 2.19952 2.22857 2.24793 2.26373 Alpha virt. eigenvalues -- 2.30520 2.31863 2.33579 2.39367 2.42962 Alpha virt. eigenvalues -- 2.46335 2.53140 2.61220 2.70575 2.72337 Alpha virt. eigenvalues -- 2.75010 2.77477 2.79711 2.95703 3.13559 Alpha virt. eigenvalues -- 3.21371 3.24947 3.29807 3.34523 3.38969 Alpha virt. eigenvalues -- 3.41849 3.46794 3.50958 3.53815 3.55011 Alpha virt. eigenvalues -- 3.74905 3.90289 4.18918 4.21336 4.39565 Alpha virt. eigenvalues -- 5.04220 5.39155 5.74924 6.87500 6.97260 Alpha virt. eigenvalues -- 7.02104 7.14948 7.31280 7.90551 17.32891 Alpha virt. eigenvalues -- 17.37592 17.55469 23.84429 23.93196 49.93425 Alpha virt. eigenvalues -- 189.06447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961951 0.208828 -0.004196 -0.024218 -0.058582 -0.022354 2 C 0.208828 5.163257 0.076440 0.012869 0.419990 0.396893 3 S -0.004196 0.076440 15.908821 0.283844 -0.034301 -0.040172 4 H -0.024218 0.012869 0.283844 0.634114 0.004478 -0.010814 5 H -0.058582 0.419990 -0.034301 0.004478 0.558191 -0.027782 6 H -0.022354 0.396893 -0.040172 -0.010814 -0.027782 0.564656 7 O 0.188308 0.006534 -0.030130 0.001071 0.007123 -0.005709 8 H -0.010412 -0.028722 0.031591 -0.000233 0.000401 0.000144 9 H 0.407115 -0.022307 -0.013808 0.000037 -0.004262 0.006782 10 H 0.413283 -0.046314 0.015292 -0.000216 0.000016 -0.006931 7 8 9 10 1 C 0.188308 -0.010412 0.407115 0.413283 2 C 0.006534 -0.028722 -0.022307 -0.046314 3 S -0.030130 0.031591 -0.013808 0.015292 4 H 0.001071 -0.000233 0.000037 -0.000216 5 H 0.007123 0.000401 -0.004262 0.000016 6 H -0.005709 0.000144 0.006782 -0.006931 7 O 8.076798 0.274061 -0.042150 -0.053930 8 H 0.274061 0.471771 -0.010010 0.010663 9 H -0.042150 -0.010010 0.610840 -0.042604 10 H -0.053930 0.010663 -0.042604 0.598388 Mulliken charges: 1 1 C -0.059722 2 C -0.187469 3 S -0.193380 4 H 0.099069 5 H 0.134726 6 H 0.145289 7 O -0.421977 8 H 0.260746 9 H 0.110366 10 H 0.112352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162996 2 C 0.092546 3 S -0.094312 7 O -0.161230 APT charges: 1 1 C 0.438008 2 C 0.141046 3 S -0.147017 4 H 0.026499 5 H -0.013817 6 H -0.029508 7 O -0.598382 8 H 0.265041 9 H -0.050186 10 H -0.031682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356140 2 C 0.097720 3 S -0.120519 7 O -0.333341 Electronic spatial extent (au): = 444.3456 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2600 Y= 0.8455 Z= 0.0212 Tot= 0.8849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9775 YY= -29.6693 ZZ= -32.8675 XY= -3.2434 XZ= 1.9606 YZ= -0.4593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8061 YY= 4.5021 ZZ= 1.3040 XY= -3.2434 XZ= 1.9606 YZ= -0.4593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5357 YYY= -5.8148 ZZZ= 1.8991 XYY= -0.7101 XXY= 2.9591 XXZ= -1.6272 XZZ= -1.4547 YZZ= 0.0173 YYZ= 0.3607 XYZ= -3.6467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5678 YYYY= -123.5064 ZZZZ= -65.5020 XXXY= -19.2168 XXXZ= -1.0739 YYYX= 5.8562 YYYZ= -2.4176 ZZZX= 2.1051 ZZZY= -1.2770 XXYY= -86.7915 XXZZ= -78.9180 YYZZ= -33.8982 XXYZ= -0.7003 YYXZ= 1.9790 ZZXY= 0.3113 N-N= 1.670665165553D+02 E-N=-1.644010145864D+03 KE= 5.521079040215D+02 Exact polarizability: 58.105 -3.472 50.934 0.413 0.524 44.542 Approx polarizability: 76.395 -6.017 75.693 -1.754 -1.074 66.646 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001422 -0.000006241 -0.000006120 2 6 -0.000000953 -0.000009599 0.000002223 3 16 0.000026730 0.000014467 0.000002586 4 1 -0.000001410 0.000000134 -0.000004711 5 1 -0.000000319 -0.000000599 0.000000432 6 1 -0.000001317 -0.000000717 -0.000000065 7 8 -0.000022942 0.000005857 0.000008768 8 1 -0.000004178 -0.000000109 0.000001081 9 1 0.000001786 -0.000002802 -0.000000584 10 1 0.000001181 -0.000000392 -0.000003609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026730 RMS 0.000007781 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0287227601 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000086 -0.000132 -0.000086 Rot= 1.000000 -0.000040 0.000009 0.000019 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314778899 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28486663D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85483 -19.13154 -10.22912 -10.21275 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90155 -5.89521 -1.03393 -0.80437 Alpha occ. eigenvalues -- -0.71204 -0.61815 -0.52562 -0.47287 -0.46446 Alpha occ. eigenvalues -- -0.42396 -0.39020 -0.36001 -0.33197 -0.29417 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01130 0.00041 0.01818 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04043 0.06381 0.06833 0.07141 0.08746 Alpha virt. eigenvalues -- 0.09991 0.10389 0.12723 0.13992 0.15784 Alpha virt. eigenvalues -- 0.16364 0.16859 0.18925 0.20680 0.22169 Alpha virt. eigenvalues -- 0.24055 0.24804 0.25883 0.27509 0.29666 Alpha virt. eigenvalues -- 0.31036 0.31945 0.33485 0.35858 0.37020 Alpha virt. eigenvalues -- 0.40800 0.42183 0.43530 0.45175 0.49257 Alpha virt. eigenvalues -- 0.50509 0.53400 0.55278 0.58170 0.60576 Alpha virt. eigenvalues -- 0.63177 0.64243 0.66641 0.69528 0.70339 Alpha virt. eigenvalues -- 0.76206 0.78381 0.81889 0.85733 0.89459 Alpha virt. eigenvalues -- 0.94317 0.97416 1.01822 1.05521 1.06152 Alpha virt. eigenvalues -- 1.10690 1.15970 1.22421 1.24549 1.30303 Alpha virt. eigenvalues -- 1.31065 1.37253 1.43786 1.47464 1.51615 Alpha virt. eigenvalues -- 1.52235 1.60401 1.66683 1.69727 1.73428 Alpha virt. eigenvalues -- 1.74423 1.78176 1.80969 1.86430 1.92442 Alpha virt. eigenvalues -- 1.98538 2.02452 2.05975 2.11444 2.13387 Alpha virt. eigenvalues -- 2.17037 2.20001 2.22816 2.24808 2.26361 Alpha virt. eigenvalues -- 2.30523 2.31820 2.33572 2.39392 2.42961 Alpha virt. eigenvalues -- 2.46363 2.53120 2.61187 2.70580 2.72323 Alpha virt. eigenvalues -- 2.75045 2.77422 2.79691 2.95681 3.13581 Alpha virt. eigenvalues -- 3.21358 3.24955 3.29777 3.34486 3.38996 Alpha virt. eigenvalues -- 3.41894 3.46782 3.50993 3.53810 3.55001 Alpha virt. eigenvalues -- 3.74888 3.90298 4.18940 4.21307 4.39568 Alpha virt. eigenvalues -- 5.04228 5.39106 5.74928 6.87494 6.97219 Alpha virt. eigenvalues -- 7.02100 7.14937 7.31271 7.90537 17.32892 Alpha virt. eigenvalues -- 17.37596 17.55471 23.84430 23.93181 49.93412 Alpha virt. eigenvalues -- 189.06432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958216 0.210665 -0.002558 -0.024281 -0.057695 -0.022289 2 C 0.210665 5.162873 0.075395 0.012817 0.419272 0.396551 3 S -0.002558 0.075395 15.908315 0.283810 -0.034435 -0.040226 4 H -0.024281 0.012817 0.283810 0.634366 0.004504 -0.010754 5 H -0.057695 0.419272 -0.034435 0.004504 0.558185 -0.027743 6 H -0.022289 0.396551 -0.040226 -0.010754 -0.027743 0.564756 7 O 0.188223 0.006312 -0.029848 0.001136 0.007130 -0.005704 8 H -0.010017 -0.028769 0.031250 -0.000161 0.000395 0.000145 9 H 0.407626 -0.022757 -0.013869 0.000040 -0.004247 0.006783 10 H 0.413502 -0.046530 0.015239 -0.000213 -0.000044 -0.006876 7 8 9 10 1 C 0.188223 -0.010017 0.407626 0.413502 2 C 0.006312 -0.028769 -0.022757 -0.046530 3 S -0.029848 0.031250 -0.013869 0.015239 4 H 0.001136 -0.000161 0.000040 -0.000213 5 H 0.007130 0.000395 -0.004247 -0.000044 6 H -0.005704 0.000145 0.006783 -0.006876 7 O 8.076788 0.273885 -0.041987 -0.053943 8 H 0.273885 0.472105 -0.010105 0.010678 9 H -0.041987 -0.010105 0.610513 -0.042541 10 H -0.053943 0.010678 -0.042541 0.598353 Mulliken charges: 1 1 C -0.061393 2 C -0.185829 3 S -0.193073 4 H 0.098735 5 H 0.134678 6 H 0.145357 7 O -0.421991 8 H 0.260594 9 H 0.110545 10 H 0.112376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161528 2 C 0.094206 3 S -0.094337 7 O -0.161397 APT charges: 1 1 C 0.438225 2 C 0.140843 3 S -0.146986 4 H 0.026445 5 H -0.013741 6 H -0.029521 7 O -0.598086 8 H 0.264592 9 H -0.049935 10 H -0.031837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356454 2 C 0.097581 3 S -0.120541 7 O -0.333494 Electronic spatial extent (au): = 444.7130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2519 Y= 0.8350 Z= 0.0133 Tot= 0.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9922 YY= -29.6377 ZZ= -32.8910 XY= -3.2227 XZ= 1.9597 YZ= -0.4548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8185 YY= 4.5359 ZZ= 1.2826 XY= -3.2227 XZ= 1.9597 YZ= -0.4548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5038 YYY= -5.8508 ZZZ= 1.9038 XYY= -0.7365 XXY= 2.9569 XXZ= -1.6781 XZZ= -1.4909 YZZ= 0.0264 YYZ= 0.3558 XYZ= -3.6534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3111 YYYY= -123.2418 ZZZZ= -65.5753 XXXY= -19.2513 XXXZ= -1.0607 YYYX= 5.8289 YYYZ= -2.4019 ZZZX= 2.1446 ZZZY= -1.2547 XXYY= -86.7778 XXZZ= -79.0812 YYZZ= -33.8862 XXYZ= -0.6771 YYXZ= 2.0043 ZZXY= 0.3079 N-N= 1.670287227601D+02 E-N=-1.643934696903D+03 KE= 5.521076909901D+02 Exact polarizability: 58.109 -3.469 50.933 0.410 0.529 44.556 Approx polarizability: 76.393 -6.007 75.709 -1.767 -1.067 66.640 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002341 0.000005583 0.000005409 2 6 0.000000942 0.000010090 -0.000003381 3 16 -0.000028127 -0.000019033 0.000006568 4 1 0.000002134 0.000005915 0.000002121 5 1 0.000000235 0.000000312 -0.000001547 6 1 -0.000000104 0.000002230 -0.000000569 7 8 0.000024733 -0.000006484 -0.000010385 8 1 0.000002811 0.000002053 0.000001354 9 1 -0.000000383 0.000000686 0.000000297 10 1 0.000000101 -0.000001353 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028127 RMS 0.000008576 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0384855993 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000157 0.000051 0.000167 Rot= 1.000000 0.000069 0.000007 -0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314778851 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28268047D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85490 -19.13142 -10.22908 -10.21280 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90162 -5.89528 -1.03386 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61816 -0.52552 -0.47286 -0.46449 Alpha occ. eigenvalues -- -0.42400 -0.39023 -0.35995 -0.33199 -0.29404 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01136 0.00040 0.01817 0.02816 0.03418 Alpha virt. eigenvalues -- 0.04035 0.06392 0.06833 0.07141 0.08737 Alpha virt. eigenvalues -- 0.10000 0.10387 0.12712 0.13974 0.15831 Alpha virt. eigenvalues -- 0.16373 0.16885 0.18916 0.20701 0.22174 Alpha virt. eigenvalues -- 0.24059 0.24799 0.25872 0.27506 0.29659 Alpha virt. eigenvalues -- 0.31023 0.31945 0.33475 0.35813 0.37019 Alpha virt. eigenvalues -- 0.40817 0.42214 0.43508 0.45172 0.49270 Alpha virt. eigenvalues -- 0.50501 0.53400 0.55281 0.58196 0.60569 Alpha virt. eigenvalues -- 0.63170 0.64252 0.66658 0.69512 0.70319 Alpha virt. eigenvalues -- 0.76185 0.78387 0.81883 0.85747 0.89488 Alpha virt. eigenvalues -- 0.94285 0.97409 1.01839 1.05518 1.06144 Alpha virt. eigenvalues -- 1.10690 1.16000 1.22383 1.24508 1.30295 Alpha virt. eigenvalues -- 1.31069 1.37299 1.43828 1.47492 1.51574 Alpha virt. eigenvalues -- 1.52290 1.60390 1.66661 1.69700 1.73442 Alpha virt. eigenvalues -- 1.74428 1.78166 1.80960 1.86417 1.92395 Alpha virt. eigenvalues -- 1.98466 2.02450 2.06057 2.11442 2.13446 Alpha virt. eigenvalues -- 2.17081 2.19959 2.22850 2.24798 2.26373 Alpha virt. eigenvalues -- 2.30512 2.31855 2.33556 2.39378 2.42944 Alpha virt. eigenvalues -- 2.46365 2.53144 2.61195 2.70572 2.72322 Alpha virt. eigenvalues -- 2.75011 2.77460 2.79735 2.95713 3.13579 Alpha virt. eigenvalues -- 3.21369 3.24944 3.29797 3.34511 3.38971 Alpha virt. eigenvalues -- 3.41854 3.46799 3.50986 3.53795 3.55007 Alpha virt. eigenvalues -- 3.74865 3.90303 4.18944 4.21305 4.39567 Alpha virt. eigenvalues -- 5.04217 5.39156 5.74925 6.87501 6.97257 Alpha virt. eigenvalues -- 7.02104 7.14954 7.31283 7.90543 17.32892 Alpha virt. eigenvalues -- 17.37595 17.55470 23.84427 23.93195 49.93422 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964311 0.207039 -0.004943 -0.024184 -0.059039 -0.022205 2 C 0.207039 5.163889 0.077056 0.013062 0.420515 0.396852 3 S -0.004943 0.077056 15.909143 0.283753 -0.034416 -0.040086 4 H -0.024184 0.013062 0.283753 0.634108 0.004465 -0.010852 5 H -0.059039 0.420515 -0.034416 0.004465 0.558207 -0.027783 6 H -0.022205 0.396852 -0.040086 -0.010852 -0.027783 0.564528 7 O 0.188517 0.006597 -0.030004 0.000993 0.007115 -0.005784 8 H -0.010717 -0.028242 0.031481 -0.000245 0.000399 0.000130 9 H 0.406945 -0.022109 -0.013854 0.000034 -0.004226 0.006778 10 H 0.413037 -0.046035 0.015297 -0.000218 -0.000010 -0.006918 7 8 9 10 1 C 0.188517 -0.010717 0.406945 0.413037 2 C 0.006597 -0.028242 -0.022109 -0.046035 3 S -0.030004 0.031481 -0.013854 0.015297 4 H 0.000993 -0.000245 0.000034 -0.000218 5 H 0.007115 0.000399 -0.004226 -0.000010 6 H -0.005784 0.000130 0.006778 -0.006918 7 O 8.076603 0.273969 -0.042164 -0.053985 8 H 0.273969 0.471842 -0.010006 0.010669 9 H -0.042164 -0.010006 0.610810 -0.042605 10 H -0.053985 0.010669 -0.042605 0.598414 Mulliken charges: 1 1 C -0.058760 2 C -0.188623 3 S -0.193427 4 H 0.099083 5 H 0.134774 6 H 0.145340 7 O -0.421856 8 H 0.260719 9 H 0.110397 10 H 0.112354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163991 2 C 0.091491 3 S -0.094344 7 O -0.161138 APT charges: 1 1 C 0.438066 2 C 0.141219 3 S -0.147111 4 H 0.026413 5 H -0.013938 6 H -0.029422 7 O -0.598322 8 H 0.264953 9 H -0.050115 10 H -0.031743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356208 2 C 0.097859 3 S -0.120698 7 O -0.333369 Electronic spatial extent (au): = 444.6187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2628 Y= 0.8419 Z= 0.0250 Tot= 0.8823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9859 YY= -29.6701 ZZ= -32.8647 XY= -3.2448 XZ= 1.9693 YZ= -0.4654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8123 YY= 4.5035 ZZ= 1.3089 XY= -3.2448 XZ= 1.9693 YZ= -0.4654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5015 YYY= -5.8120 ZZZ= 1.8986 XYY= -0.7368 XXY= 2.9396 XXZ= -1.6192 XZZ= -1.4429 YZZ= 0.0154 YYZ= 0.3710 XYZ= -3.6442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1051 YYYY= -123.3396 ZZZZ= -65.5405 XXXY= -19.3271 XXXZ= -0.9937 YYYX= 5.8475 YYYZ= -2.4236 ZZZX= 2.1280 ZZZY= -1.2761 XXYY= -86.8172 XXZZ= -78.9983 YYZZ= -33.8939 XXYZ= -0.7136 YYXZ= 1.9828 ZZXY= 0.2891 N-N= 1.670384855993D+02 E-N=-1.643953965860D+03 KE= 5.521076862297D+02 Exact polarizability: 58.116 -3.471 50.928 0.410 0.521 44.541 Approx polarizability: 76.404 -6.027 75.674 -1.752 -1.077 66.644 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003308 0.000003128 0.000005730 2 6 0.000003398 0.000009835 -0.000012043 3 16 -0.000010026 -0.000007690 0.000028004 4 1 -0.000009893 0.000000896 -0.000015116 5 1 0.000000443 -0.000000604 -0.000003687 6 1 0.000000022 0.000003923 -0.000001783 7 8 0.000024684 -0.000010742 0.000001249 8 1 -0.000004347 0.000002355 -0.000003013 9 1 -0.000001116 0.000000061 0.000000056 10 1 0.000000143 -0.000001163 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028004 RMS 0.000008895 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0565856274 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000157 -0.000051 -0.000167 Rot= 1.000000 -0.000069 -0.000007 0.000033 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314778811 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28518277D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85483 -19.13153 -10.22912 -10.21275 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90155 -5.89521 -1.03394 -0.80437 Alpha occ. eigenvalues -- -0.71205 -0.61813 -0.52562 -0.47291 -0.46447 Alpha occ. eigenvalues -- -0.42392 -0.39025 -0.35999 -0.33197 -0.29416 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01127 0.00038 0.01819 0.02816 0.03428 Alpha virt. eigenvalues -- 0.04044 0.06376 0.06832 0.07140 0.08746 Alpha virt. eigenvalues -- 0.09986 0.10389 0.12729 0.13996 0.15761 Alpha virt. eigenvalues -- 0.16360 0.16864 0.18932 0.20685 0.22169 Alpha virt. eigenvalues -- 0.24044 0.24805 0.25885 0.27512 0.29669 Alpha virt. eigenvalues -- 0.31037 0.31945 0.33482 0.35874 0.37017 Alpha virt. eigenvalues -- 0.40815 0.42175 0.43535 0.45173 0.49259 Alpha virt. eigenvalues -- 0.50507 0.53393 0.55267 0.58178 0.60572 Alpha virt. eigenvalues -- 0.63173 0.64244 0.66631 0.69534 0.70335 Alpha virt. eigenvalues -- 0.76213 0.78389 0.81904 0.85711 0.89462 Alpha virt. eigenvalues -- 0.94349 0.97421 1.01810 1.05502 1.06138 Alpha virt. eigenvalues -- 1.10698 1.15961 1.22431 1.24558 1.30304 Alpha virt. eigenvalues -- 1.31078 1.37260 1.43782 1.47459 1.51664 Alpha virt. eigenvalues -- 1.52197 1.60414 1.66701 1.69732 1.73444 Alpha virt. eigenvalues -- 1.74417 1.78167 1.80956 1.86428 1.92433 Alpha virt. eigenvalues -- 1.98576 2.02472 2.05956 2.11425 2.13360 Alpha virt. eigenvalues -- 2.17041 2.19995 2.22823 2.24803 2.26359 Alpha virt. eigenvalues -- 2.30531 2.31827 2.33594 2.39381 2.42979 Alpha virt. eigenvalues -- 2.46333 2.53116 2.61211 2.70582 2.72337 Alpha virt. eigenvalues -- 2.75043 2.77438 2.79667 2.95670 3.13561 Alpha virt. eigenvalues -- 3.21360 3.24959 3.29786 3.34498 3.38994 Alpha virt. eigenvalues -- 3.41889 3.46776 3.50964 3.53829 3.55005 Alpha virt. eigenvalues -- 3.74929 3.90284 4.18913 4.21338 4.39566 Alpha virt. eigenvalues -- 5.04232 5.39105 5.74926 6.87493 6.97222 Alpha virt. eigenvalues -- 7.02099 7.14931 7.31268 7.90544 17.32891 Alpha virt. eigenvalues -- 17.37592 17.55470 23.84432 23.93182 49.93414 Alpha virt. eigenvalues -- 189.06441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956005 0.212304 -0.001827 -0.024304 -0.057250 -0.022426 2 C 0.212304 5.162397 0.074798 0.012612 0.418760 0.396576 3 S -0.001827 0.074798 15.907997 0.283900 -0.034320 -0.040314 4 H -0.024304 0.012612 0.283900 0.634371 0.004517 -0.010715 5 H -0.057250 0.418760 -0.034320 0.004517 0.558173 -0.027745 6 H -0.022426 0.396576 -0.040314 -0.010715 -0.027745 0.564891 7 O 0.188028 0.006239 -0.029978 0.001214 0.007138 -0.005628 8 H -0.009720 -0.029244 0.031362 -0.000150 0.000397 0.000158 9 H 0.407797 -0.022955 -0.013823 0.000043 -0.004283 0.006787 10 H 0.413742 -0.046805 0.015234 -0.000211 -0.000017 -0.006889 7 8 9 10 1 C 0.188028 -0.009720 0.407797 0.413742 2 C 0.006239 -0.029244 -0.022955 -0.046805 3 S -0.029978 0.031362 -0.013823 0.015234 4 H 0.001214 -0.000150 0.000043 -0.000211 5 H 0.007138 0.000397 -0.004283 -0.000017 6 H -0.005628 0.000158 0.006787 -0.006889 7 O 8.076982 0.273974 -0.041973 -0.053888 8 H 0.273974 0.472038 -0.010109 0.010672 9 H -0.041973 -0.010109 0.610543 -0.042539 10 H -0.053888 0.010672 -0.042539 0.598328 Mulliken charges: 1 1 C -0.062349 2 C -0.184680 3 S -0.193030 4 H 0.098723 5 H 0.134630 6 H 0.145305 7 O -0.422108 8 H 0.260621 9 H 0.110513 10 H 0.112374 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160538 2 C 0.095255 3 S -0.094306 7 O -0.161486 APT charges: 1 1 C 0.438168 2 C 0.140665 3 S -0.146901 4 H 0.026541 5 H -0.013621 6 H -0.029608 7 O -0.598141 8 H 0.264677 9 H -0.050005 10 H -0.031776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356388 2 C 0.097436 3 S -0.120360 7 O -0.333464 Electronic spatial extent (au): = 444.4401 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2491 Y= 0.8387 Z= 0.0095 Tot= 0.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9836 YY= -29.6370 ZZ= -32.8938 XY= -3.2212 XZ= 1.9511 YZ= -0.4486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8121 YY= 4.5344 ZZ= 1.2777 XY= -3.2212 XZ= 1.9511 YZ= -0.4486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5377 YYY= -5.8535 ZZZ= 1.9043 XYY= -0.7100 XXY= 2.9766 XXZ= -1.6859 XZZ= -1.5028 YZZ= 0.0282 YYZ= 0.3455 XYZ= -3.6557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7722 YYYY= -123.4092 ZZZZ= -65.5371 XXXY= -19.1409 XXXZ= -1.1404 YYYX= 5.8378 YYYZ= -2.3958 ZZZX= 2.1217 ZZZY= -1.2554 XXYY= -86.7526 XXZZ= -79.0009 YYZZ= -33.8906 XXYZ= -0.6636 YYXZ= 2.0004 ZZXY= 0.3301 N-N= 1.670565856274D+02 E-N=-1.643990499473D+03 KE= 5.521078607024D+02 Exact polarizability: 58.099 -3.470 50.939 0.413 0.532 44.558 Approx polarizability: 76.384 -5.997 75.728 -1.769 -1.065 66.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003106 -0.000003171 -0.000006456 2 6 -0.000003122 -0.000008286 0.000011773 3 16 0.000005999 -0.000008037 -0.000007157 4 1 0.000013041 0.000015962 0.000000549 5 1 -0.000000870 -0.000000127 0.000002828 6 1 -0.000001691 -0.000002489 0.000000462 7 8 -0.000019009 0.000005088 -0.000004780 8 1 -0.000000915 0.000003083 0.000007604 9 1 0.000002622 -0.000002072 -0.000000924 10 1 0.000000839 0.000000049 -0.000003900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019009 RMS 0.000006781 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0134144687 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000039 0.000089 0.000007 Rot= 1.000000 0.000011 -0.000033 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314778510 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.28466557D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85487 -19.13149 -10.22913 -10.21279 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03389 -0.80432 Alpha occ. eigenvalues -- -0.71207 -0.61814 -0.52553 -0.47284 -0.46445 Alpha occ. eigenvalues -- -0.42396 -0.39026 -0.35998 -0.33195 -0.29410 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01132 0.00039 0.01817 0.02815 0.03425 Alpha virt. eigenvalues -- 0.04039 0.06384 0.06831 0.07143 0.08742 Alpha virt. eigenvalues -- 0.09989 0.10389 0.12722 0.13980 0.15795 Alpha virt. eigenvalues -- 0.16363 0.16883 0.18926 0.20697 0.22176 Alpha virt. eigenvalues -- 0.24043 0.24800 0.25873 0.27510 0.29659 Alpha virt. eigenvalues -- 0.31029 0.31945 0.33487 0.35845 0.37018 Alpha virt. eigenvalues -- 0.40819 0.42198 0.43527 0.45174 0.49259 Alpha virt. eigenvalues -- 0.50486 0.53387 0.55273 0.58182 0.60574 Alpha virt. eigenvalues -- 0.63161 0.64236 0.66635 0.69525 0.70336 Alpha virt. eigenvalues -- 0.76200 0.78394 0.81899 0.85702 0.89458 Alpha virt. eigenvalues -- 0.94323 0.97419 1.01804 1.05484 1.06135 Alpha virt. eigenvalues -- 1.10695 1.15970 1.22442 1.24518 1.30298 Alpha virt. eigenvalues -- 1.31087 1.37273 1.43814 1.47484 1.51609 Alpha virt. eigenvalues -- 1.52254 1.60389 1.66695 1.69721 1.73436 Alpha virt. eigenvalues -- 1.74419 1.78118 1.80957 1.86429 1.92422 Alpha virt. eigenvalues -- 1.98527 2.02432 2.06006 2.11451 2.13377 Alpha virt. eigenvalues -- 2.17047 2.19957 2.22825 2.24805 2.26356 Alpha virt. eigenvalues -- 2.30534 2.31835 2.33569 2.39374 2.42937 Alpha virt. eigenvalues -- 2.46311 2.53143 2.61180 2.70562 2.72318 Alpha virt. eigenvalues -- 2.75012 2.77446 2.79683 2.95673 3.13527 Alpha virt. eigenvalues -- 3.21369 3.24932 3.29789 3.34491 3.38989 Alpha virt. eigenvalues -- 3.41872 3.46805 3.50948 3.53821 3.55016 Alpha virt. eigenvalues -- 3.74923 3.90288 4.18915 4.21347 4.39525 Alpha virt. eigenvalues -- 5.04212 5.39124 5.74925 6.87488 6.97236 Alpha virt. eigenvalues -- 7.02098 7.14943 7.31268 7.90522 17.32888 Alpha virt. eigenvalues -- 17.37592 17.55451 23.84419 23.93174 49.93413 Alpha virt. eigenvalues -- 189.06412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960624 0.209656 -0.003507 -0.024206 -0.058179 -0.022292 2 C 0.209656 5.162956 0.076064 0.012692 0.419559 0.396691 3 S -0.003507 0.076064 15.908421 0.283972 -0.034314 -0.040310 4 H -0.024206 0.012692 0.283972 0.634146 0.004488 -0.010781 5 H -0.058179 0.419559 -0.034314 0.004488 0.558249 -0.027757 6 H -0.022292 0.396691 -0.040310 -0.010781 -0.027757 0.564834 7 O 0.188051 0.006525 -0.029646 0.001090 0.007126 -0.005670 8 H -0.010103 -0.028779 0.031209 -0.000209 0.000393 0.000136 9 H 0.407223 -0.022433 -0.013757 0.000034 -0.004292 0.006786 10 H 0.413400 -0.046445 0.015261 -0.000214 0.000004 -0.006945 7 8 9 10 1 C 0.188051 -0.010103 0.407223 0.413400 2 C 0.006525 -0.028779 -0.022433 -0.046445 3 S -0.029646 0.031209 -0.013757 0.015261 4 H 0.001090 -0.000209 0.000034 -0.000214 5 H 0.007126 0.000393 -0.004292 0.000004 6 H -0.005670 0.000136 0.006786 -0.006945 7 O 8.076703 0.274058 -0.042151 -0.053950 8 H 0.274058 0.471773 -0.010038 0.010659 9 H -0.042151 -0.010038 0.610822 -0.042575 10 H -0.053950 0.010659 -0.042575 0.598417 Mulliken charges: 1 1 C -0.060667 2 C -0.186486 3 S -0.193394 4 H 0.098988 5 H 0.134721 6 H 0.145307 7 O -0.422137 8 H 0.260901 9 H 0.110380 10 H 0.112387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162100 2 C 0.093542 3 S -0.094406 7 O -0.161236 APT charges: 1 1 C 0.438342 2 C 0.141009 3 S -0.147033 4 H 0.026471 5 H -0.013805 6 H -0.029625 7 O -0.598230 8 H 0.264831 9 H -0.050204 10 H -0.031756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356383 2 C 0.097579 3 S -0.120561 7 O -0.333400 Electronic spatial extent (au): = 444.8020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2553 Y= 0.8414 Z= 0.0169 Tot= 0.8795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9827 YY= -29.6606 ZZ= -32.8735 XY= -3.2335 XZ= 1.9644 YZ= -0.4540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8105 YY= 4.5117 ZZ= 1.2988 XY= -3.2335 XZ= 1.9644 YZ= -0.4540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5072 YYY= -5.8353 ZZZ= 1.9001 XYY= -0.7343 XXY= 2.9483 XXZ= -1.6407 XZZ= -1.4693 YZZ= 0.0187 YYZ= 0.3493 XYZ= -3.6624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3466 YYYY= -123.4232 ZZZZ= -65.4877 XXXY= -19.2626 XXXZ= -1.0708 YYYX= 5.8553 YYYZ= -2.3935 ZZZX= 2.1213 ZZZY= -1.2666 XXYY= -86.8564 XXZZ= -79.0348 YYZZ= -33.8787 XXYZ= -0.6861 YYXZ= 1.9989 ZZXY= 0.3063 N-N= 1.670134144687D+02 E-N=-1.643903564724D+03 KE= 5.521070997732D+02 Exact polarizability: 58.118 -3.474 50.938 0.414 0.527 44.547 Approx polarizability: 76.402 -6.021 75.694 -1.753 -1.069 66.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050860 -0.000010380 -0.000052646 2 6 -0.000011828 0.000005772 0.000052283 3 16 -0.000119054 0.000004499 -0.000034794 4 1 -0.000007877 -0.000006107 -0.000007098 5 1 0.000001019 0.000002209 0.000011689 6 1 -0.000006814 -0.000006980 0.000003621 7 8 0.000069835 0.000022223 0.000037384 8 1 0.000007453 0.000000539 0.000010493 9 1 0.000014986 -0.000009867 -0.000002980 10 1 0.000001420 -0.000001909 -0.000017952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119054 RMS 0.000032543 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0818570030 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000039 -0.000089 -0.000007 Rot= 1.000000 -0.000011 0.000033 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314778528 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.28322986D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85486 -19.13146 -10.22908 -10.21276 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89524 -1.03391 -0.80442 Alpha occ. eigenvalues -- -0.71203 -0.61815 -0.52560 -0.47293 -0.46450 Alpha occ. eigenvalues -- -0.42396 -0.39022 -0.35996 -0.33201 -0.29410 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01131 0.00040 0.01819 0.02818 0.03421 Alpha virt. eigenvalues -- 0.04039 0.06383 0.06834 0.07137 0.08741 Alpha virt. eigenvalues -- 0.09997 0.10387 0.12720 0.13991 0.15797 Alpha virt. eigenvalues -- 0.16371 0.16864 0.18923 0.20689 0.22167 Alpha virt. eigenvalues -- 0.24060 0.24803 0.25883 0.27508 0.29668 Alpha virt. eigenvalues -- 0.31031 0.31945 0.33470 0.35842 0.37018 Alpha virt. eigenvalues -- 0.40812 0.42191 0.43516 0.45171 0.49270 Alpha virt. eigenvalues -- 0.50522 0.53406 0.55276 0.58193 0.60567 Alpha virt. eigenvalues -- 0.63182 0.64260 0.66655 0.69521 0.70318 Alpha virt. eigenvalues -- 0.76199 0.78383 0.81887 0.85756 0.89492 Alpha virt. eigenvalues -- 0.94311 0.97412 1.01845 1.05536 1.06147 Alpha virt. eigenvalues -- 1.10694 1.15991 1.22371 1.24548 1.30301 Alpha virt. eigenvalues -- 1.31059 1.37286 1.43796 1.47469 1.51630 Alpha virt. eigenvalues -- 1.52232 1.60415 1.66665 1.69711 1.73451 Alpha virt. eigenvalues -- 1.74425 1.78215 1.80959 1.86417 1.92406 Alpha virt. eigenvalues -- 1.98516 2.02492 2.06007 2.11416 2.13428 Alpha virt. eigenvalues -- 2.17074 2.19996 2.22848 2.24796 2.26378 Alpha virt. eigenvalues -- 2.30509 2.31847 2.33582 2.39384 2.42987 Alpha virt. eigenvalues -- 2.46386 2.53116 2.61226 2.70592 2.72343 Alpha virt. eigenvalues -- 2.75044 2.77453 2.79718 2.95712 3.13612 Alpha virt. eigenvalues -- 3.21361 3.24970 3.29794 3.34520 3.38977 Alpha virt. eigenvalues -- 3.41872 3.46770 3.51002 3.53804 3.54996 Alpha virt. eigenvalues -- 3.74870 3.90298 4.18941 4.21295 4.39608 Alpha virt. eigenvalues -- 5.04237 5.39137 5.74927 6.87507 6.97243 Alpha virt. eigenvalues -- 7.02106 7.14942 7.31284 7.90566 17.32895 Alpha virt. eigenvalues -- 17.37596 17.55490 23.84440 23.93203 49.93424 Alpha virt. eigenvalues -- 189.06467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959516 0.209866 -0.003243 -0.024295 -0.058097 -0.022353 2 C 0.209866 5.163146 0.075770 0.012999 0.419702 0.396755 3 S -0.003243 0.075770 15.908705 0.283681 -0.034423 -0.040088 4 H -0.024295 0.012999 0.283681 0.634337 0.004494 -0.010787 5 H -0.058097 0.419702 -0.034423 0.004494 0.558127 -0.027768 6 H -0.022353 0.396755 -0.040088 -0.010787 -0.027768 0.564576 7 O 0.188478 0.006321 -0.030332 0.001116 0.007127 -0.005743 8 H -0.010327 -0.028711 0.031634 -0.000185 0.000403 0.000153 9 H 0.407520 -0.022634 -0.013920 0.000043 -0.004217 0.006778 10 H 0.413382 -0.046397 0.015269 -0.000215 -0.000032 -0.006862 7 8 9 10 1 C 0.188478 -0.010327 0.407520 0.413382 2 C 0.006321 -0.028711 -0.022634 -0.046397 3 S -0.030332 0.031634 -0.013920 0.015269 4 H 0.001116 -0.000185 0.000043 -0.000215 5 H 0.007127 0.000403 -0.004217 -0.000032 6 H -0.005743 0.000153 0.006778 -0.006862 7 O 8.076885 0.273885 -0.041986 -0.053923 8 H 0.273885 0.472108 -0.010077 0.010682 9 H -0.041986 -0.010077 0.610531 -0.042569 10 H -0.053923 0.010682 -0.042569 0.598325 Mulliken charges: 1 1 C -0.060447 2 C -0.186816 3 S -0.193053 4 H 0.098813 5 H 0.134684 6 H 0.145340 7 O -0.421828 8 H 0.260436 9 H 0.110531 10 H 0.112341 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162425 2 C 0.093207 3 S -0.094240 7 O -0.161392 APT charges: 1 1 C 0.437895 2 C 0.140880 3 S -0.146967 4 H 0.026469 5 H -0.013753 6 H -0.029405 7 O -0.598237 8 H 0.264801 9 H -0.049918 10 H -0.031765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356213 2 C 0.097722 3 S -0.120499 7 O -0.333436 Electronic spatial extent (au): = 444.2566 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2566 Y= 0.8391 Z= 0.0176 Tot= 0.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9870 YY= -29.6464 ZZ= -32.8849 XY= -3.2326 XZ= 1.9559 YZ= -0.4602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8142 YY= 4.5263 ZZ= 1.2878 XY= -3.2326 XZ= 1.9559 YZ= -0.4602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5324 YYY= -5.8304 ZZZ= 1.9028 XYY= -0.7122 XXY= 2.9676 XXZ= -1.6646 XZZ= -1.4763 YZZ= 0.0249 YYZ= 0.3673 XYZ= -3.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5327 YYYY= -123.3250 ZZZZ= -65.5897 XXXY= -19.2058 XXXZ= -1.0639 YYYX= 5.8298 YYYZ= -2.4261 ZZZX= 2.1283 ZZZY= -1.2651 XXYY= -86.7131 XXZZ= -78.9642 YYZZ= -33.9056 XXYZ= -0.6914 YYXZ= 1.9844 ZZXY= 0.3128 N-N= 1.670818570030D+02 E-N=-1.644041343973D+03 KE= 5.521084997870D+02 Exact polarizability: 58.096 -3.466 50.928 0.409 0.526 44.551 Approx polarizability: 76.386 -6.004 75.708 -1.768 -1.072 66.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052521 0.000011385 0.000050625 2 6 0.000011531 -0.000004471 -0.000052703 3 16 0.000119243 -0.000005221 0.000039024 4 1 0.000007440 0.000008459 0.000009343 5 1 -0.000001239 -0.000003602 -0.000012421 6 1 0.000005307 0.000008554 -0.000005970 7 8 -0.000069924 -0.000022025 -0.000038015 8 1 -0.000007421 0.000000027 -0.000008968 9 1 -0.000013524 0.000008116 0.000005064 10 1 0.000001109 -0.000001222 0.000014020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119243 RMS 0.000032710 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0440773974 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000066 -0.000001 0.000118 Rot= 1.000000 0.000050 -0.000032 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314777980 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27781880D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.24D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.74D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85502 -19.13146 -10.22910 -10.21289 -7.94138 Alpha occ. eigenvalues -- -5.90512 -5.90173 -5.89539 -1.03390 -0.80441 Alpha occ. eigenvalues -- -0.71213 -0.61824 -0.52539 -0.47318 -0.46443 Alpha occ. eigenvalues -- -0.42390 -0.39031 -0.36002 -0.33213 -0.29404 Alpha occ. eigenvalues -- -0.25495 Alpha virt. eigenvalues -- -0.01138 0.00031 0.01816 0.02827 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06379 0.06833 0.07136 0.08735 Alpha virt. eigenvalues -- 0.09991 0.10388 0.12718 0.13966 0.15782 Alpha virt. eigenvalues -- 0.16361 0.16868 0.18927 0.20703 0.22178 Alpha virt. eigenvalues -- 0.24036 0.24787 0.25891 0.27488 0.29664 Alpha virt. eigenvalues -- 0.31031 0.31936 0.33462 0.35848 0.37032 Alpha virt. eigenvalues -- 0.40777 0.42174 0.43522 0.45172 0.49251 Alpha virt. eigenvalues -- 0.50504 0.53393 0.55261 0.58180 0.60567 Alpha virt. eigenvalues -- 0.63177 0.64296 0.66656 0.69508 0.70295 Alpha virt. eigenvalues -- 0.76187 0.78391 0.81884 0.85756 0.89471 Alpha virt. eigenvalues -- 0.94301 0.97357 1.01846 1.05489 1.06165 Alpha virt. eigenvalues -- 1.10700 1.16000 1.22381 1.24456 1.30298 Alpha virt. eigenvalues -- 1.31071 1.37363 1.43876 1.47455 1.51568 Alpha virt. eigenvalues -- 1.52229 1.60372 1.66702 1.69644 1.73494 Alpha virt. eigenvalues -- 1.74417 1.78131 1.80909 1.86375 1.92317 Alpha virt. eigenvalues -- 1.98464 2.02480 2.06129 2.11362 2.13398 Alpha virt. eigenvalues -- 2.17109 2.19998 2.22827 2.24784 2.26386 Alpha virt. eigenvalues -- 2.30508 2.31882 2.33607 2.39344 2.42906 Alpha virt. eigenvalues -- 2.46312 2.53116 2.61222 2.70568 2.72371 Alpha virt. eigenvalues -- 2.75019 2.77390 2.79662 2.95754 3.13553 Alpha virt. eigenvalues -- 3.21433 3.24942 3.29835 3.34500 3.38925 Alpha virt. eigenvalues -- 3.41785 3.46811 3.50958 3.53815 3.55018 Alpha virt. eigenvalues -- 3.74880 3.90301 4.18923 4.21332 4.39547 Alpha virt. eigenvalues -- 5.04189 5.39173 5.74885 6.87487 6.97295 Alpha virt. eigenvalues -- 7.02082 7.14963 7.31288 7.90534 17.32873 Alpha virt. eigenvalues -- 17.37578 17.55459 23.84409 23.93194 49.93413 Alpha virt. eigenvalues -- 189.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960111 0.208117 -0.002078 -0.024294 -0.058044 -0.022345 2 C 0.208117 5.164073 0.075421 0.012966 0.419820 0.396789 3 S -0.002078 0.075421 15.908273 0.283530 -0.034618 -0.040298 4 H -0.024294 0.012966 0.283530 0.634607 0.004511 -0.010762 5 H -0.058044 0.419820 -0.034618 0.004511 0.558160 -0.027778 6 H -0.022345 0.396789 -0.040298 -0.010762 -0.027778 0.564739 7 O 0.188780 0.007147 -0.031269 0.001142 0.007066 -0.005753 8 H -0.010549 -0.028788 0.032179 -0.000138 0.000425 0.000171 9 H 0.406955 -0.021825 -0.014024 0.000043 -0.004257 0.006774 10 H 0.413665 -0.046450 0.015176 -0.000213 -0.000034 -0.006915 7 8 9 10 1 C 0.188780 -0.010549 0.406955 0.413665 2 C 0.007147 -0.028788 -0.021825 -0.046450 3 S -0.031269 0.032179 -0.014024 0.015176 4 H 0.001142 -0.000138 0.000043 -0.000213 5 H 0.007066 0.000425 -0.004257 -0.000034 6 H -0.005753 0.000171 0.006774 -0.006915 7 O 8.077053 0.273406 -0.042239 -0.054034 8 H 0.273406 0.472747 -0.009911 0.010714 9 H -0.042239 -0.009911 0.610869 -0.042746 10 H -0.054034 0.010714 -0.042746 0.598499 Mulliken charges: 1 1 C -0.060317 2 C -0.187270 3 S -0.192293 4 H 0.098607 5 H 0.134750 6 H 0.145378 7 O -0.421298 8 H 0.259744 9 H 0.110361 10 H 0.112338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162382 2 C 0.092858 3 S -0.093686 7 O -0.161554 APT charges: 1 1 C 0.437760 2 C 0.141190 3 S -0.146965 4 H 0.026379 5 H -0.013634 6 H -0.029588 7 O -0.598186 8 H 0.264828 9 H -0.050217 10 H -0.031568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355976 2 C 0.097968 3 S -0.120586 7 O -0.333358 Electronic spatial extent (au): = 444.5722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2661 Y= 0.8445 Z= 0.0273 Tot= 0.8859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9938 YY= -29.6548 ZZ= -32.8945 XY= -3.2507 XZ= 1.9391 YZ= -0.4797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8127 YY= 4.5263 ZZ= 1.2865 XY= -3.2507 XZ= 1.9391 YZ= -0.4797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4953 YYY= -5.8121 ZZZ= 1.8948 XYY= -0.6810 XXY= 3.0104 XXZ= -1.6538 XZZ= -1.4705 YZZ= 0.0351 YYZ= 0.3941 XYZ= -3.6200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9123 YYYY= -123.3923 ZZZZ= -65.5347 XXXY= -19.2490 XXXZ= -1.1016 YYYX= 5.7911 YYYZ= -2.4598 ZZZX= 2.1330 ZZZY= -1.2525 XXYY= -86.8507 XXZZ= -79.0386 YYZZ= -33.8992 XXYZ= -0.7156 YYXZ= 1.9445 ZZXY= 0.3114 N-N= 1.670440773974D+02 E-N=-1.643962168730D+03 KE= 5.521074369242D+02 Exact polarizability: 58.126 -3.469 50.927 0.405 0.513 44.551 Approx polarizability: 76.448 -6.003 75.711 -1.770 -1.094 66.628 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050110 -0.000018402 -0.000020576 2 6 0.000015568 0.000016982 0.000013913 3 16 -0.000096158 0.000000740 -0.000004076 4 1 0.000017962 0.000022647 0.000020945 5 1 -0.000000820 0.000003790 0.000005020 6 1 -0.000002511 -0.000002046 0.000001111 7 8 0.000090492 -0.000029637 0.000055300 8 1 -0.000086216 0.000013827 -0.000059449 9 1 0.000008648 -0.000008335 -0.000001630 10 1 0.000002926 0.000000434 -0.000010557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096158 RMS 0.000035655 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0508374221 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000066 0.000001 -0.000118 Rot= 1.000000 -0.000050 0.000032 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314777988 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28986961D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.20D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.85D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 5.00D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85471 -19.13149 -10.22910 -10.21266 -7.94109 Alpha occ. eigenvalues -- -5.90483 -5.90143 -5.89510 -1.03388 -0.80433 Alpha occ. eigenvalues -- -0.71196 -0.61804 -0.52575 -0.47258 -0.46452 Alpha occ. eigenvalues -- -0.42401 -0.39017 -0.35991 -0.33184 -0.29415 Alpha occ. eigenvalues -- -0.25470 Alpha virt. eigenvalues -- -0.01125 0.00047 0.01820 0.02805 0.03422 Alpha virt. eigenvalues -- 0.04039 0.06389 0.06832 0.07145 0.08748 Alpha virt. eigenvalues -- 0.09995 0.10389 0.12725 0.14004 0.15809 Alpha virt. eigenvalues -- 0.16372 0.16880 0.18921 0.20683 0.22164 Alpha virt. eigenvalues -- 0.24067 0.24817 0.25866 0.27531 0.29664 Alpha virt. eigenvalues -- 0.31028 0.31954 0.33495 0.35839 0.37004 Alpha virt. eigenvalues -- 0.40856 0.42215 0.43522 0.45173 0.49277 Alpha virt. eigenvalues -- 0.50504 0.53400 0.55286 0.58193 0.60574 Alpha virt. eigenvalues -- 0.63164 0.64198 0.66634 0.69538 0.70362 Alpha virt. eigenvalues -- 0.76212 0.78385 0.81903 0.85702 0.89477 Alpha virt. eigenvalues -- 0.94332 0.97473 1.01804 1.05531 1.06118 Alpha virt. eigenvalues -- 1.10689 1.15960 1.22429 1.24611 1.30301 Alpha virt. eigenvalues -- 1.31077 1.37197 1.43735 1.47498 1.51673 Alpha virt. eigenvalues -- 1.52259 1.60431 1.66657 1.69787 1.73378 Alpha virt. eigenvalues -- 1.74439 1.78202 1.81008 1.86469 1.92512 Alpha virt. eigenvalues -- 1.98576 2.02442 2.05881 2.11506 2.13409 Alpha virt. eigenvalues -- 2.17012 2.19955 2.22845 2.24816 2.26347 Alpha virt. eigenvalues -- 2.30533 2.31799 2.33543 2.39415 2.43012 Alpha virt. eigenvalues -- 2.46391 2.53143 2.61185 2.70587 2.72288 Alpha virt. eigenvalues -- 2.75037 2.77507 2.79739 2.95617 3.13587 Alpha virt. eigenvalues -- 3.21294 3.24960 3.29749 3.34510 3.39037 Alpha virt. eigenvalues -- 3.41960 3.46763 3.50992 3.53809 3.54993 Alpha virt. eigenvalues -- 3.74913 3.90285 4.18934 4.21311 4.39586 Alpha virt. eigenvalues -- 5.04260 5.39085 5.74949 6.87507 6.97186 Alpha virt. eigenvalues -- 7.02123 7.14920 7.31266 7.90556 17.32910 Alpha virt. eigenvalues -- 17.37610 17.55481 23.84450 23.93184 49.93419 Alpha virt. eigenvalues -- 189.06455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959869 0.211465 -0.004620 -0.024202 -0.058208 -0.022295 2 C 0.211465 5.162076 0.076345 0.012729 0.419421 0.396652 3 S -0.004620 0.076345 15.908872 0.284111 -0.034123 -0.040103 4 H -0.024202 0.012729 0.284111 0.633884 0.004472 -0.010806 5 H -0.058208 0.419421 -0.034123 0.004472 0.558218 -0.027747 6 H -0.022295 0.396652 -0.040103 -0.010806 -0.027747 0.564674 7 O 0.187764 0.005668 -0.028704 0.001058 0.007186 -0.005660 8 H -0.009869 -0.028703 0.030659 -0.000252 0.000371 0.000119 9 H 0.407805 -0.023246 -0.013659 0.000034 -0.004253 0.006791 10 H 0.413138 -0.046415 0.015358 -0.000217 0.000007 -0.006892 7 8 9 10 1 C 0.187764 -0.009869 0.407805 0.413138 2 C 0.005668 -0.028703 -0.023246 -0.046415 3 S -0.028704 0.030659 -0.013659 0.015358 4 H 0.001058 -0.000252 0.000034 -0.000217 5 H 0.007186 0.000371 -0.004253 0.000007 6 H -0.005660 0.000119 0.006791 -0.006892 7 O 8.076602 0.274485 -0.041896 -0.053843 8 H 0.274485 0.471181 -0.010206 0.010627 9 H -0.041896 -0.010206 0.610484 -0.042402 10 H -0.053843 0.010627 -0.042402 0.598248 Mulliken charges: 1 1 C -0.060847 2 C -0.185994 3 S -0.194136 4 H 0.099188 5 H 0.134655 6 H 0.145267 7 O -0.422659 8 H 0.261588 9 H 0.110549 10 H 0.112389 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162091 2 C 0.093928 3 S -0.094948 7 O -0.161071 APT charges: 1 1 C 0.438460 2 C 0.140703 3 S -0.147031 4 H 0.026558 5 H -0.013921 6 H -0.029443 7 O -0.598253 8 H 0.264790 9 H -0.049902 10 H -0.031961 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356597 2 C 0.097339 3 S -0.120473 7 O -0.333463 Electronic spatial extent (au): = 444.4864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2458 Y= 0.8360 Z= 0.0072 Tot= 0.8715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9756 YY= -29.6526 ZZ= -32.8637 XY= -3.2153 XZ= 1.9813 YZ= -0.4344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8117 YY= 4.5114 ZZ= 1.3002 XY= -3.2153 XZ= 1.9813 YZ= -0.4344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5445 YYY= -5.8530 ZZZ= 1.9079 XYY= -0.7653 XXY= 2.9050 XXZ= -1.6520 XZZ= -1.4753 YZZ= 0.0083 YYZ= 0.3223 XYZ= -3.6802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9650 YYYY= -123.3576 ZZZZ= -65.5427 XXXY= -19.2180 XXXZ= -1.0323 YYYX= 5.8938 YYYZ= -2.3596 ZZZX= 2.1165 ZZZY= -1.2790 XXYY= -86.7186 XXZZ= -78.9603 YYZZ= -33.8848 XXYZ= -0.6613 YYXZ= 2.0391 ZZXY= 0.3081 N-N= 1.670508374221D+02 E-N=-1.643981988950D+03 KE= 5.521080357063D+02 Exact polarizability: 58.090 -3.472 50.940 0.418 0.540 44.547 Approx polarizability: 76.341 -6.022 75.692 -1.751 -1.047 66.658 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051144 0.000020276 0.000019196 2 6 -0.000016220 -0.000016667 -0.000015219 3 16 0.000095644 -0.000002917 0.000010330 4 1 -0.000017674 -0.000019119 -0.000020641 5 1 0.000000664 -0.000004008 -0.000006080 6 1 0.000001066 0.000003715 -0.000001540 7 8 -0.000034021 -0.000030466 -0.000086865 8 1 0.000030882 0.000042363 0.000092603 9 1 -0.000006850 0.000006510 0.000000946 10 1 -0.000002348 0.000000312 0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095644 RMS 0.000034501 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0540201389 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000103 0.000026 -0.000024 Rot= 1.000000 0.000110 -0.000002 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314777547 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28334704D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85486 -19.13150 -10.22908 -10.21280 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90159 -5.89525 -1.03385 -0.80452 Alpha occ. eigenvalues -- -0.71202 -0.61817 -0.52555 -0.47290 -0.46445 Alpha occ. eigenvalues -- -0.42400 -0.39024 -0.36001 -0.33201 -0.29410 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01133 0.00041 0.01819 0.02819 0.03423 Alpha virt. eigenvalues -- 0.04041 0.06386 0.06835 0.07140 0.08743 Alpha virt. eigenvalues -- 0.09995 0.10387 0.12721 0.13987 0.15795 Alpha virt. eigenvalues -- 0.16363 0.16868 0.18925 0.20685 0.22186 Alpha virt. eigenvalues -- 0.24047 0.24800 0.25882 0.27499 0.29672 Alpha virt. eigenvalues -- 0.31034 0.31946 0.33473 0.35843 0.37009 Alpha virt. eigenvalues -- 0.40809 0.42193 0.43516 0.45169 0.49255 Alpha virt. eigenvalues -- 0.50508 0.53425 0.55280 0.58181 0.60563 Alpha virt. eigenvalues -- 0.63178 0.64249 0.66630 0.69520 0.70333 Alpha virt. eigenvalues -- 0.76217 0.78403 0.81879 0.85746 0.89486 Alpha virt. eigenvalues -- 0.94321 0.97431 1.01827 1.05473 1.06186 Alpha virt. eigenvalues -- 1.10700 1.15913 1.22416 1.24547 1.30292 Alpha virt. eigenvalues -- 1.31077 1.37277 1.43814 1.47473 1.51644 Alpha virt. eigenvalues -- 1.52239 1.60386 1.66672 1.69663 1.73463 Alpha virt. eigenvalues -- 1.74419 1.78184 1.80923 1.86419 1.92409 Alpha virt. eigenvalues -- 1.98526 2.02500 2.06024 2.11450 2.13383 Alpha virt. eigenvalues -- 2.17036 2.20009 2.22817 2.24807 2.26360 Alpha virt. eigenvalues -- 2.30521 2.31848 2.33597 2.39348 2.42946 Alpha virt. eigenvalues -- 2.46311 2.53166 2.61210 2.70576 2.72346 Alpha virt. eigenvalues -- 2.75033 2.77448 2.79665 2.95716 3.13554 Alpha virt. eigenvalues -- 3.21382 3.24883 3.29853 3.34521 3.38945 Alpha virt. eigenvalues -- 3.41877 3.46814 3.50979 3.53814 3.55022 Alpha virt. eigenvalues -- 3.74909 3.90269 4.18919 4.21343 4.39515 Alpha virt. eigenvalues -- 5.04191 5.39122 5.74912 6.87482 6.97240 Alpha virt. eigenvalues -- 7.02077 7.14962 7.31277 7.90578 17.32898 Alpha virt. eigenvalues -- 17.37590 17.55477 23.84418 23.93176 49.93416 Alpha virt. eigenvalues -- 189.06480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959856 0.209676 -0.003211 -0.024287 -0.058082 -0.022489 2 C 0.209676 5.162963 0.075863 0.012671 0.419809 0.396753 3 S -0.003211 0.075863 15.908211 0.283939 -0.034422 -0.040138 4 H -0.024287 0.012671 0.283939 0.634310 0.004503 -0.010751 5 H -0.058082 0.419809 -0.034422 0.004503 0.558080 -0.027800 6 H -0.022489 0.396753 -0.040138 -0.010751 -0.027800 0.564807 7 O 0.188402 0.006756 -0.030158 0.001136 0.007077 -0.005632 8 H -0.010153 -0.028672 0.031376 -0.000189 0.000394 0.000145 9 H 0.407313 -0.022306 -0.013998 0.000040 -0.004340 0.006786 10 H 0.413395 -0.046438 0.015284 -0.000214 -0.000022 -0.006868 7 8 9 10 1 C 0.188402 -0.010153 0.407313 0.413395 2 C 0.006756 -0.028672 -0.022306 -0.046438 3 S -0.030158 0.031376 -0.013998 0.015284 4 H 0.001136 -0.000189 0.000040 -0.000214 5 H 0.007077 0.000394 -0.004340 -0.000022 6 H -0.005632 0.000145 0.006786 -0.006868 7 O 8.076721 0.273889 -0.042189 -0.054006 8 H 0.273889 0.471991 -0.010051 0.010674 9 H -0.042189 -0.010051 0.610806 -0.042560 10 H -0.054006 0.010674 -0.042560 0.598443 Mulliken charges: 1 1 C -0.060420 2 C -0.187075 3 S -0.192746 4 H 0.098841 5 H 0.134804 6 H 0.145185 7 O -0.421996 8 H 0.260595 9 H 0.110499 10 H 0.112311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162391 2 C 0.092915 3 S -0.093905 7 O -0.161400 APT charges: 1 1 C 0.438484 2 C 0.140331 3 S -0.146737 4 H 0.026465 5 H -0.013566 6 H -0.029517 7 O -0.598217 8 H 0.264755 9 H -0.050135 10 H -0.031863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356485 2 C 0.097248 3 S -0.120272 7 O -0.333461 Electronic spatial extent (au): = 444.5000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2604 Y= 0.8402 Z= 0.0196 Tot= 0.8799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9978 YY= -29.6464 ZZ= -32.8800 XY= -3.2296 XZ= 1.9550 YZ= -0.4583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8231 YY= 4.5284 ZZ= 1.2947 XY= -3.2296 XZ= 1.9550 YZ= -0.4583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5123 YYY= -5.8447 ZZZ= 1.9050 XYY= -0.7246 XXY= 2.9561 XXZ= -1.6503 XZZ= -1.4631 YZZ= 0.0272 YYZ= 0.3598 XYZ= -3.6425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9158 YYYY= -123.4084 ZZZZ= -65.5283 XXXY= -19.3207 XXXZ= -1.0707 YYYX= 5.7623 YYYZ= -2.4357 ZZZX= 2.1285 ZZZY= -1.2732 XXYY= -86.7756 XXZZ= -78.9888 YYZZ= -33.8902 XXYZ= -0.6937 YYXZ= 1.9861 ZZXY= 0.2820 N-N= 1.670540201389D+02 E-N=-1.643984983976D+03 KE= 5.521080289060D+02 Exact polarizability: 58.093 -3.455 50.936 0.409 0.528 44.546 Approx polarizability: 76.369 -5.988 75.707 -1.762 -1.066 66.639 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198099 0.000117618 -0.000120341 2 6 -0.000166935 -0.000119791 -0.000070867 3 16 0.000219221 -0.000098931 0.000050301 4 1 0.000006380 -0.000003406 0.000002237 5 1 -0.000001968 0.000001424 0.000038348 6 1 -0.000034371 -0.000052123 -0.000006483 7 8 0.000219216 0.000122058 0.000125066 8 1 0.000007470 0.000015539 -0.000015950 9 1 -0.000039677 0.000012128 -0.000010948 10 1 -0.000011236 0.000005484 0.000008637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219221 RMS 0.000093429 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0412615430 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000103 -0.000026 0.000024 Rot= 1.000000 -0.000110 0.000002 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314777521 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28451130D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85487 -19.13145 -10.22912 -10.21274 -7.94123 Alpha occ. eigenvalues -- -5.90497 -5.90158 -5.89524 -1.03396 -0.80422 Alpha occ. eigenvalues -- -0.71208 -0.61812 -0.52559 -0.47287 -0.46450 Alpha occ. eigenvalues -- -0.42392 -0.39024 -0.35992 -0.33195 -0.29410 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01130 0.00038 0.01817 0.02813 0.03423 Alpha virt. eigenvalues -- 0.04038 0.06382 0.06830 0.07141 0.08740 Alpha virt. eigenvalues -- 0.09991 0.10390 0.12722 0.13984 0.15798 Alpha virt. eigenvalues -- 0.16370 0.16880 0.18923 0.20701 0.22157 Alpha virt. eigenvalues -- 0.24056 0.24804 0.25874 0.27519 0.29656 Alpha virt. eigenvalues -- 0.31025 0.31943 0.33484 0.35843 0.37027 Alpha virt. eigenvalues -- 0.40823 0.42196 0.43527 0.45175 0.49274 Alpha virt. eigenvalues -- 0.50500 0.53368 0.55269 0.58194 0.60578 Alpha virt. eigenvalues -- 0.63165 0.64247 0.66659 0.69526 0.70322 Alpha virt. eigenvalues -- 0.76182 0.78374 0.81907 0.85713 0.89464 Alpha virt. eigenvalues -- 0.94313 0.97400 1.01821 1.05546 1.06098 Alpha virt. eigenvalues -- 1.10689 1.16048 1.22397 1.24519 1.30307 Alpha virt. eigenvalues -- 1.31069 1.37282 1.43796 1.47481 1.51592 Alpha virt. eigenvalues -- 1.52250 1.60417 1.66687 1.69768 1.73424 Alpha virt. eigenvalues -- 1.74425 1.78149 1.80994 1.86427 1.92419 Alpha virt. eigenvalues -- 1.98516 2.02424 2.05989 2.11417 2.13423 Alpha virt. eigenvalues -- 2.17086 2.19943 2.22856 2.24794 2.26373 Alpha virt. eigenvalues -- 2.30521 2.31834 2.33553 2.39411 2.42977 Alpha virt. eigenvalues -- 2.46386 2.53092 2.61197 2.70578 2.72316 Alpha virt. eigenvalues -- 2.75023 2.77451 2.79737 2.95669 3.13585 Alpha virt. eigenvalues -- 3.21348 3.25019 3.29730 3.34489 3.39019 Alpha virt. eigenvalues -- 3.41867 3.46761 3.50972 3.53810 3.54990 Alpha virt. eigenvalues -- 3.74884 3.90318 4.18937 4.21299 4.39617 Alpha virt. eigenvalues -- 5.04258 5.39139 5.74939 6.87512 6.97239 Alpha virt. eigenvalues -- 7.02126 7.14923 7.31274 7.90511 17.32886 Alpha virt. eigenvalues -- 17.37598 17.55464 23.84440 23.93201 49.93421 Alpha virt. eigenvalues -- 189.06400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960293 0.209843 -0.003542 -0.024216 -0.058195 -0.022156 2 C 0.209843 5.163141 0.075976 0.013020 0.419453 0.396694 3 S -0.003542 0.075976 15.908914 0.283715 -0.034316 -0.040260 4 H -0.024216 0.013020 0.283715 0.634173 0.004479 -0.010817 5 H -0.058195 0.419453 -0.034316 0.004479 0.558298 -0.027725 6 H -0.022156 0.396694 -0.040260 -0.010817 -0.027725 0.564603 7 O 0.188126 0.006083 -0.029818 0.001071 0.007177 -0.005781 8 H -0.010278 -0.028816 0.031466 -0.000206 0.000402 0.000143 9 H 0.407431 -0.022761 -0.013680 0.000037 -0.004169 0.006778 10 H 0.413386 -0.046402 0.015246 -0.000215 -0.000006 -0.006939 7 8 9 10 1 C 0.188126 -0.010278 0.407431 0.413386 2 C 0.006083 -0.028816 -0.022761 -0.046402 3 S -0.029818 0.031466 -0.013680 0.015246 4 H 0.001071 -0.000206 0.000037 -0.000215 5 H 0.007177 0.000402 -0.004169 -0.000006 6 H -0.005781 0.000143 0.006778 -0.006939 7 O 8.076875 0.274053 -0.041947 -0.053867 8 H 0.274053 0.471890 -0.010064 0.010668 9 H -0.041947 -0.010064 0.610546 -0.042585 10 H -0.053867 0.010668 -0.042585 0.598298 Mulliken charges: 1 1 C -0.060693 2 C -0.186231 3 S -0.193701 4 H 0.098960 5 H 0.134602 6 H 0.145462 7 O -0.421972 8 H 0.260743 9 H 0.110413 10 H 0.112417 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162137 2 C 0.093833 3 S -0.094741 7 O -0.161229 APT charges: 1 1 C 0.437746 2 C 0.141564 3 S -0.147263 4 H 0.026475 5 H -0.013994 6 H -0.029513 7 O -0.598248 8 H 0.264875 9 H -0.049984 10 H -0.031657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356105 2 C 0.098056 3 S -0.120788 7 O -0.333373 Electronic spatial extent (au): = 444.5586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2515 Y= 0.8403 Z= 0.0149 Tot= 0.8773 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9718 YY= -29.6607 ZZ= -32.8784 XY= -3.2365 XZ= 1.9653 YZ= -0.4559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8015 YY= 4.5096 ZZ= 1.2919 XY= -3.2365 XZ= 1.9653 YZ= -0.4559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5274 YYY= -5.8210 ZZZ= 1.8978 XYY= -0.7219 XXY= 2.9599 XXZ= -1.6550 XZZ= -1.4824 YZZ= 0.0164 YYZ= 0.3569 XYZ= -3.6575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9633 YYYY= -123.3401 ZZZZ= -65.5489 XXXY= -19.1478 XXXZ= -1.0640 YYYX= 5.9227 YYYZ= -2.3839 ZZZX= 2.1211 ZZZY= -1.2586 XXYY= -86.7939 XXZZ= -79.0103 YYZZ= -33.8941 XXYZ= -0.6839 YYXZ= 1.9973 ZZXY= 0.3372 N-N= 1.670412615430D+02 E-N=-1.643959943096D+03 KE= 5.521075708241D+02 Exact polarizability: 58.122 -3.485 50.930 0.414 0.526 44.552 Approx polarizability: 76.418 -6.037 75.695 -1.758 -1.075 66.647 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196425 -0.000117084 0.000119585 2 6 0.000168281 0.000125280 0.000072555 3 16 -0.000218508 0.000098889 -0.000047424 4 1 -0.000007050 0.000004625 0.000001117 5 1 0.000000615 -0.000005793 -0.000037360 6 1 0.000033166 0.000053412 0.000001152 7 8 -0.000218505 -0.000122474 -0.000126484 8 1 -0.000007919 -0.000015368 0.000017986 9 1 0.000041119 -0.000014585 0.000011096 10 1 0.000012375 -0.000006902 -0.000012223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218508 RMS 0.000093602 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.1239598652 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000052 -0.000035 0.000033 Rot= 1.000000 -0.000029 -0.000022 0.000013 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314776155 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28340775D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.22D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.18D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.76D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.77D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85481 -19.13146 -10.22901 -10.21256 -7.94122 Alpha occ. eigenvalues -- -5.90496 -5.90156 -5.89523 -1.03393 -0.80480 Alpha occ. eigenvalues -- -0.71212 -0.61805 -0.52557 -0.47311 -0.46460 Alpha occ. eigenvalues -- -0.42400 -0.39028 -0.35998 -0.33198 -0.29413 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01130 0.00062 0.01820 0.02821 0.03424 Alpha virt. eigenvalues -- 0.04039 0.06387 0.06832 0.07143 0.08778 Alpha virt. eigenvalues -- 0.09996 0.10391 0.12728 0.13979 0.15797 Alpha virt. eigenvalues -- 0.16363 0.16875 0.18924 0.20704 0.22172 Alpha virt. eigenvalues -- 0.24048 0.24808 0.25879 0.27511 0.29662 Alpha virt. eigenvalues -- 0.31035 0.31954 0.33480 0.35851 0.37034 Alpha virt. eigenvalues -- 0.40814 0.42204 0.43527 0.45183 0.49274 Alpha virt. eigenvalues -- 0.50514 0.53409 0.55273 0.58209 0.60587 Alpha virt. eigenvalues -- 0.63166 0.64257 0.66653 0.69527 0.70320 Alpha virt. eigenvalues -- 0.76284 0.78439 0.81950 0.85735 0.89473 Alpha virt. eigenvalues -- 0.94332 0.97398 1.01832 1.05538 1.06127 Alpha virt. eigenvalues -- 1.10701 1.16021 1.22459 1.24499 1.30322 Alpha virt. eigenvalues -- 1.31086 1.37301 1.43828 1.47482 1.51605 Alpha virt. eigenvalues -- 1.52259 1.60448 1.66688 1.69712 1.73459 Alpha virt. eigenvalues -- 1.74457 1.78149 1.80996 1.86417 1.92429 Alpha virt. eigenvalues -- 1.98534 2.02489 2.06062 2.11466 2.13412 Alpha virt. eigenvalues -- 2.17077 2.19985 2.22847 2.24818 2.26388 Alpha virt. eigenvalues -- 2.30540 2.31862 2.33567 2.39391 2.42967 Alpha virt. eigenvalues -- 2.46376 2.53190 2.61190 2.70586 2.72332 Alpha virt. eigenvalues -- 2.75058 2.77434 2.79728 2.95694 3.13614 Alpha virt. eigenvalues -- 3.21452 3.25041 3.29851 3.34552 3.38991 Alpha virt. eigenvalues -- 3.41881 3.46850 3.50986 3.53842 3.55029 Alpha virt. eigenvalues -- 3.74856 3.90324 4.18942 4.21339 4.39682 Alpha virt. eigenvalues -- 5.04232 5.39140 5.74956 6.87503 6.97247 Alpha virt. eigenvalues -- 7.02120 7.14957 7.31279 7.90645 17.32904 Alpha virt. eigenvalues -- 17.37613 17.55511 23.84478 23.93199 49.93422 Alpha virt. eigenvalues -- 189.06549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961632 0.208768 -0.003502 -0.024316 -0.058403 -0.022152 2 C 0.208768 5.164364 0.074811 0.012873 0.419806 0.396577 3 S -0.003502 0.074811 15.910143 0.283859 -0.034588 -0.040375 4 H -0.024316 0.012873 0.283859 0.634344 0.004521 -0.010865 5 H -0.058403 0.419806 -0.034588 0.004521 0.558473 -0.027749 6 H -0.022152 0.396577 -0.040375 -0.010865 -0.027749 0.565075 7 O 0.188204 0.006729 -0.030107 0.001091 0.007137 -0.005751 8 H -0.010329 -0.028824 0.031566 -0.000199 0.000404 0.000143 9 H 0.407146 -0.022279 -0.013791 0.000034 -0.004251 0.006788 10 H 0.413431 -0.046562 0.015331 -0.000215 -0.000017 -0.006961 7 8 9 10 1 C 0.188204 -0.010329 0.407146 0.413431 2 C 0.006729 -0.028824 -0.022279 -0.046562 3 S -0.030107 0.031566 -0.013791 0.015331 4 H 0.001091 -0.000199 0.000034 -0.000215 5 H 0.007137 0.000404 -0.004251 -0.000017 6 H -0.005751 0.000143 0.006788 -0.006961 7 O 8.076791 0.273905 -0.042099 -0.053970 8 H 0.273905 0.472083 -0.010016 0.010685 9 H -0.042099 -0.010016 0.610749 -0.042617 10 H -0.053970 0.010685 -0.042617 0.598616 Mulliken charges: 1 1 C -0.060477 2 C -0.186264 3 S -0.193345 4 H 0.098874 5 H 0.134669 6 H 0.145271 7 O -0.421927 8 H 0.260583 9 H 0.110338 10 H 0.112279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162140 2 C 0.093676 3 S -0.094471 7 O -0.161345 APT charges: 1 1 C 0.438404 2 C 0.139932 3 S -0.145982 4 H 0.026328 5 H -0.013740 6 H -0.029444 7 O -0.598282 8 H 0.264821 9 H -0.050157 10 H -0.031881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356367 2 C 0.096748 3 S -0.119654 7 O -0.333461 Electronic spatial extent (au): = 444.2358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2591 Y= 0.8384 Z= 0.0190 Tot= 0.8777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9834 YY= -29.6547 ZZ= -32.8788 XY= -3.2307 XZ= 1.9620 YZ= -0.4599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8111 YY= 4.5176 ZZ= 1.2935 XY= -3.2307 XZ= 1.9620 YZ= -0.4599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4940 YYY= -5.8354 ZZZ= 1.9001 XYY= -0.7231 XXY= 2.9528 XXZ= -1.6420 XZZ= -1.4745 YZZ= 0.0226 YYZ= 0.3609 XYZ= -3.6504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7163 YYYY= -123.2321 ZZZZ= -65.5173 XXXY= -19.2643 XXXZ= -1.0654 YYYX= 5.8009 YYYZ= -2.3819 ZZZX= 2.1201 ZZZY= -1.2446 XXYY= -86.7203 XXZZ= -78.9521 YYZZ= -33.8641 XXYZ= -0.6799 YYXZ= 1.9811 ZZXY= 0.2902 N-N= 1.671239598652D+02 E-N=-1.644127996922D+03 KE= 5.521121775258D+02 Exact polarizability: 58.049 -3.449 50.905 0.418 0.514 44.538 Approx polarizability: 76.286 -5.961 75.646 -1.733 -1.097 66.621 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185365 0.000024197 0.000013063 2 6 -0.000325992 0.000612951 0.000286230 3 16 0.000641174 -0.000574634 -0.000249063 4 1 -0.000016256 -0.000002135 0.000000290 5 1 -0.000026249 0.000042655 0.000005085 6 1 -0.000009323 0.000048065 0.000024742 7 8 -0.000060347 -0.000109914 -0.000004734 8 1 -0.000003553 0.000001853 -0.000017620 9 1 0.000041616 -0.000025971 0.000004099 10 1 -0.000055704 -0.000017067 -0.000062092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641174 RMS 0.000218626 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.9715188611 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000052 0.000035 -0.000033 Rot= 1.000000 0.000029 0.000022 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314776193 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28448167D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.25D+01 1.81D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.25D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-01 6.87D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85492 -19.13149 -10.22919 -10.21298 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90160 -5.89526 -1.03387 -0.80394 Alpha occ. eigenvalues -- -0.71198 -0.61824 -0.52557 -0.47266 -0.46435 Alpha occ. eigenvalues -- -0.42392 -0.39020 -0.35996 -0.33198 -0.29407 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01133 0.00016 0.01816 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04039 0.06381 0.06834 0.07138 0.08705 Alpha virt. eigenvalues -- 0.09989 0.10386 0.12715 0.13991 0.15795 Alpha virt. eigenvalues -- 0.16371 0.16873 0.18924 0.20682 0.22170 Alpha virt. eigenvalues -- 0.24055 0.24795 0.25877 0.27507 0.29665 Alpha virt. eigenvalues -- 0.31025 0.31936 0.33477 0.35836 0.37002 Alpha virt. eigenvalues -- 0.40817 0.42185 0.43517 0.45162 0.49255 Alpha virt. eigenvalues -- 0.50494 0.53384 0.55276 0.58166 0.60554 Alpha virt. eigenvalues -- 0.63176 0.64239 0.66636 0.69520 0.70334 Alpha virt. eigenvalues -- 0.76115 0.78338 0.81837 0.85724 0.89477 Alpha virt. eigenvalues -- 0.94302 0.97432 1.01816 1.05481 1.06155 Alpha virt. eigenvalues -- 1.10688 1.15940 1.22355 1.24567 1.30277 Alpha virt. eigenvalues -- 1.31061 1.37258 1.43782 1.47471 1.51633 Alpha virt. eigenvalues -- 1.52228 1.60356 1.66672 1.69719 1.73428 Alpha virt. eigenvalues -- 1.74387 1.78183 1.80921 1.86428 1.92399 Alpha virt. eigenvalues -- 1.98509 2.02435 2.05951 2.11401 2.13395 Alpha virt. eigenvalues -- 2.17045 2.19967 2.22826 2.24782 2.26346 Alpha virt. eigenvalues -- 2.30503 2.31821 2.33582 2.39368 2.42956 Alpha virt. eigenvalues -- 2.46320 2.53071 2.61216 2.70568 2.72329 Alpha virt. eigenvalues -- 2.74998 2.77465 2.79674 2.95691 3.13525 Alpha virt. eigenvalues -- 3.21278 3.24862 3.29733 3.34459 3.38974 Alpha virt. eigenvalues -- 3.41862 3.46725 3.50965 3.53782 3.54983 Alpha virt. eigenvalues -- 3.74936 3.90262 4.18915 4.21303 4.39450 Alpha virt. eigenvalues -- 5.04217 5.39121 5.74897 6.87491 6.97232 Alpha virt. eigenvalues -- 7.02084 7.14928 7.31273 7.90445 17.32879 Alpha virt. eigenvalues -- 17.37575 17.55429 23.84381 23.93178 49.93415 Alpha virt. eigenvalues -- 189.06331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958523 0.210747 -0.003251 -0.024187 -0.057875 -0.022492 2 C 0.210747 5.161751 0.077013 0.012818 0.419457 0.396867 3 S -0.003251 0.077013 15.906998 0.283796 -0.034150 -0.040023 4 H -0.024187 0.012818 0.283796 0.634139 0.004462 -0.010703 5 H -0.057875 0.419457 -0.034150 0.004462 0.557905 -0.027776 6 H -0.022492 0.396867 -0.040023 -0.010703 -0.027776 0.564338 7 O 0.188324 0.006120 -0.029870 0.001115 0.007116 -0.005661 8 H -0.010102 -0.028667 0.031278 -0.000195 0.000392 0.000145 9 H 0.407598 -0.022787 -0.013886 0.000043 -0.004258 0.006777 10 H 0.413351 -0.046281 0.015200 -0.000214 -0.000010 -0.006846 7 8 9 10 1 C 0.188324 -0.010102 0.407598 0.413351 2 C 0.006120 -0.028667 -0.022787 -0.046281 3 S -0.029870 0.031278 -0.013886 0.015200 4 H 0.001115 -0.000195 0.000043 -0.000214 5 H 0.007116 0.000392 -0.004258 -0.000010 6 H -0.005661 0.000145 0.006777 -0.006846 7 O 8.076795 0.274041 -0.042038 -0.053903 8 H 0.274041 0.471796 -0.010099 0.010657 9 H -0.042038 -0.010099 0.610604 -0.042527 10 H -0.053903 0.010657 -0.042527 0.598125 Mulliken charges: 1 1 C -0.060636 2 C -0.187037 3 S -0.193104 4 H 0.098927 5 H 0.134737 6 H 0.145375 7 O -0.422040 8 H 0.260756 9 H 0.110573 10 H 0.112449 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162386 2 C 0.093075 3 S -0.094177 7 O -0.161284 APT charges: 1 1 C 0.437831 2 C 0.141956 3 S -0.148016 4 H 0.026610 5 H -0.013817 6 H -0.029586 7 O -0.598185 8 H 0.264811 9 H -0.049964 10 H -0.031639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356228 2 C 0.098552 3 S -0.121406 7 O -0.333375 Electronic spatial extent (au): = 444.8228 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2528 Y= 0.8422 Z= 0.0155 Tot= 0.8795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9863 YY= -29.6523 ZZ= -32.8796 XY= -3.2353 XZ= 1.9583 YZ= -0.4543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8135 YY= 4.5204 ZZ= 1.2931 XY= -3.2353 XZ= 1.9583 YZ= -0.4543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5457 YYY= -5.8302 ZZZ= 1.9028 XYY= -0.7235 XXY= 2.9632 XXZ= -1.6633 XZZ= -1.4710 YZZ= 0.0211 YYZ= 0.3557 XYZ= -3.6497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1628 YYYY= -123.5162 ZZZZ= -65.5600 XXXY= -19.2039 XXXZ= -1.0692 YYYX= 5.8843 YYYZ= -2.4378 ZZZX= 2.1296 ZZZY= -1.2871 XXYY= -86.8492 XXZZ= -79.0470 YYZZ= -33.9203 XXYZ= -0.6977 YYXZ= 2.0023 ZZXY= 0.3290 N-N= 1.669715188611D+02 E-N=-1.643817348946D+03 KE= 5.521034673897D+02 Exact polarizability: 58.166 -3.491 50.962 0.405 0.540 44.560 Approx polarizability: 76.502 -6.064 75.757 -1.787 -1.044 66.665 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182955 -0.000022683 -0.000014580 2 6 0.000317223 -0.000606205 -0.000285077 3 16 -0.000632195 0.000567532 0.000249789 4 1 0.000015690 0.000003532 0.000002604 5 1 0.000026021 -0.000042586 -0.000006203 6 1 0.000007746 -0.000046202 -0.000025078 7 8 0.000059329 0.000110916 0.000005222 8 1 0.000004769 -0.000002865 0.000018587 9 1 -0.000040013 0.000024321 -0.000003077 10 1 0.000058474 0.000014240 0.000057814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632195 RMS 0.000215928 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0594576239 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000142 -0.000019 -0.000167 Rot= 1.000000 0.000073 -0.000007 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314775133 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28266007D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.66D-15 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85486 -19.13143 -10.22908 -10.21277 -7.94123 Alpha occ. eigenvalues -- -5.90498 -5.90157 -5.89524 -1.03405 -0.80434 Alpha occ. eigenvalues -- -0.71206 -0.61818 -0.52569 -0.47287 -0.46463 Alpha occ. eigenvalues -- -0.42401 -0.39027 -0.35984 -0.33195 -0.29405 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01121 0.00036 0.01822 0.02814 0.03426 Alpha virt. eigenvalues -- 0.04040 0.06384 0.06834 0.07145 0.08739 Alpha virt. eigenvalues -- 0.09989 0.10388 0.12699 0.13976 0.15815 Alpha virt. eigenvalues -- 0.16357 0.16880 0.18933 0.20729 0.22172 Alpha virt. eigenvalues -- 0.24047 0.24796 0.25878 0.27504 0.29678 Alpha virt. eigenvalues -- 0.31045 0.31953 0.33480 0.35862 0.37019 Alpha virt. eigenvalues -- 0.40810 0.42200 0.43517 0.45170 0.49282 Alpha virt. eigenvalues -- 0.50474 0.53438 0.55277 0.58178 0.60562 Alpha virt. eigenvalues -- 0.63162 0.64245 0.66628 0.69522 0.70307 Alpha virt. eigenvalues -- 0.76225 0.78417 0.81883 0.85701 0.89493 Alpha virt. eigenvalues -- 0.94343 0.97419 1.01815 1.05483 1.06154 Alpha virt. eigenvalues -- 1.10702 1.15985 1.22427 1.24575 1.30298 Alpha virt. eigenvalues -- 1.31110 1.37292 1.43793 1.47466 1.51619 Alpha virt. eigenvalues -- 1.52235 1.60397 1.66700 1.69648 1.73456 Alpha virt. eigenvalues -- 1.74397 1.78202 1.80945 1.86437 1.92412 Alpha virt. eigenvalues -- 1.98560 2.02554 2.05944 2.11459 2.13370 Alpha virt. eigenvalues -- 2.17070 2.19988 2.22820 2.24806 2.26344 Alpha virt. eigenvalues -- 2.30559 2.31846 2.33568 2.39397 2.42966 Alpha virt. eigenvalues -- 2.46335 2.53190 2.61239 2.70597 2.72389 Alpha virt. eigenvalues -- 2.74985 2.77492 2.79671 2.95696 3.13569 Alpha virt. eigenvalues -- 3.21334 3.24975 3.29839 3.34542 3.38877 Alpha virt. eigenvalues -- 3.41895 3.46837 3.50988 3.53811 3.54989 Alpha virt. eigenvalues -- 3.74940 3.90300 4.18895 4.21333 4.39643 Alpha virt. eigenvalues -- 5.04227 5.39198 5.74988 6.87507 6.97252 Alpha virt. eigenvalues -- 7.02127 7.14950 7.31275 7.90527 17.32891 Alpha virt. eigenvalues -- 17.37577 17.55480 23.84455 23.93216 49.93429 Alpha virt. eigenvalues -- 189.06424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961178 0.209058 -0.003265 -0.024117 -0.058112 -0.022125 2 C 0.209058 5.164277 0.075991 0.012614 0.419513 0.396161 3 S -0.003265 0.075991 15.908857 0.283822 -0.034579 -0.040108 4 H -0.024117 0.012614 0.283822 0.634191 0.004489 -0.010605 5 H -0.058112 0.419513 -0.034579 0.004489 0.558379 -0.027718 6 H -0.022125 0.396161 -0.040108 -0.010605 -0.027718 0.564837 7 O 0.188099 0.006073 -0.029974 0.001082 0.007162 -0.005615 8 H -0.010268 -0.028721 0.031440 -0.000202 0.000397 0.000141 9 H 0.407353 -0.022577 -0.013834 0.000037 -0.004334 0.006783 10 H 0.413245 -0.046292 0.015292 -0.000212 -0.000004 -0.006891 7 8 9 10 1 C 0.188099 -0.010268 0.407353 0.413245 2 C 0.006073 -0.028721 -0.022577 -0.046292 3 S -0.029974 0.031440 -0.013834 0.015292 4 H 0.001082 -0.000202 0.000037 -0.000212 5 H 0.007162 0.000397 -0.004334 -0.000004 6 H -0.005615 0.000141 0.006783 -0.006891 7 O 8.076708 0.274107 -0.042067 -0.053867 8 H 0.274107 0.471765 -0.010110 0.010671 9 H -0.042067 -0.010110 0.610857 -0.042583 10 H -0.053867 0.010671 -0.042583 0.598248 Mulliken charges: 1 1 C -0.061046 2 C -0.186097 3 S -0.193643 4 H 0.098900 5 H 0.134809 6 H 0.145141 7 O -0.421708 8 H 0.260779 9 H 0.110475 10 H 0.112391 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161819 2 C 0.093852 3 S -0.094742 7 O -0.160929 APT charges: 1 1 C 0.438281 2 C 0.140839 3 S -0.146740 4 H 0.026224 5 H -0.013879 6 H -0.029425 7 O -0.598411 8 H 0.264920 9 H -0.050144 10 H -0.031665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356472 2 C 0.097535 3 S -0.120516 7 O -0.333491 Electronic spatial extent (au): = 444.5000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2553 Y= 0.8386 Z= 0.0161 Tot= 0.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9742 YY= -29.6543 ZZ= -32.8815 XY= -3.2445 XZ= 1.9669 YZ= -0.4540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8042 YY= 4.5157 ZZ= 1.2885 XY= -3.2445 XZ= 1.9669 YZ= -0.4540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5341 YYY= -5.8500 ZZZ= 1.9154 XYY= -0.7168 XXY= 2.9401 XXZ= -1.6326 XZZ= -1.4799 YZZ= 0.0309 YYZ= 0.3618 XYZ= -3.6567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8912 YYYY= -123.3978 ZZZZ= -65.5527 XXXY= -19.2381 XXXZ= -1.0352 YYYX= 5.8519 YYYZ= -2.4154 ZZZX= 2.1193 ZZZY= -1.2433 XXYY= -86.7536 XXZZ= -79.0079 YYZZ= -33.8619 XXYZ= -0.6993 YYXZ= 2.0008 ZZXY= 0.3271 N-N= 1.670594576239D+02 E-N=-1.643996480413D+03 KE= 5.521087523145D+02 Exact polarizability: 58.104 -3.486 50.941 0.417 0.520 44.551 Approx polarizability: 76.384 -6.042 75.714 -1.742 -1.076 66.634 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165671 -0.000058188 -0.000021380 2 6 0.000299058 0.000357573 -0.000262048 3 16 0.000054542 -0.000065121 -0.000042254 4 1 -0.000196140 0.000131033 0.000068253 5 1 -0.000029934 0.000111011 0.000157132 6 1 -0.000001072 -0.000162972 -0.000014562 7 8 -0.000256501 -0.000267447 0.000022680 8 1 -0.000012348 -0.000035891 0.000042121 9 1 -0.000050175 0.000007960 -0.000003095 10 1 0.000026900 -0.000017958 0.000053152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357573 RMS 0.000141274 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0356803815 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000142 0.000019 0.000167 Rot= 1.000000 -0.000073 0.000007 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314775122 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28509917D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.80D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85487 -19.13152 -10.22912 -10.21278 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90159 -5.89525 -1.03375 -0.80440 Alpha occ. eigenvalues -- -0.71204 -0.61811 -0.52545 -0.47290 -0.46433 Alpha occ. eigenvalues -- -0.42391 -0.39021 -0.36009 -0.33201 -0.29415 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01142 0.00042 0.01814 0.02819 0.03420 Alpha virt. eigenvalues -- 0.04038 0.06384 0.06831 0.07136 0.08743 Alpha virt. eigenvalues -- 0.09997 0.10388 0.12743 0.13995 0.15777 Alpha virt. eigenvalues -- 0.16376 0.16867 0.18915 0.20657 0.22170 Alpha virt. eigenvalues -- 0.24055 0.24807 0.25879 0.27514 0.29649 Alpha virt. eigenvalues -- 0.31014 0.31937 0.33477 0.35825 0.37018 Alpha virt. eigenvalues -- 0.40821 0.42189 0.43526 0.45174 0.49247 Alpha virt. eigenvalues -- 0.50533 0.53355 0.55272 0.58197 0.60579 Alpha virt. eigenvalues -- 0.63181 0.64251 0.66661 0.69523 0.70349 Alpha virt. eigenvalues -- 0.76173 0.78359 0.81903 0.85757 0.89456 Alpha virt. eigenvalues -- 0.94292 0.97411 1.01834 1.05536 1.06130 Alpha virt. eigenvalues -- 1.10687 1.15976 1.22387 1.24491 1.30300 Alpha virt. eigenvalues -- 1.31036 1.37267 1.43817 1.47488 1.51617 Alpha virt. eigenvalues -- 1.52254 1.60407 1.66658 1.69788 1.73430 Alpha virt. eigenvalues -- 1.74447 1.78132 1.80972 1.86408 1.92415 Alpha virt. eigenvalues -- 1.98482 2.02368 2.06069 2.11407 2.13436 Alpha virt. eigenvalues -- 2.17052 2.19965 2.22854 2.24793 2.26387 Alpha virt. eigenvalues -- 2.30482 2.31838 2.33581 2.39354 2.42960 Alpha virt. eigenvalues -- 2.46361 2.53070 2.61168 2.70557 2.72272 Alpha virt. eigenvalues -- 2.75070 2.77409 2.79728 2.95689 3.13571 Alpha virt. eigenvalues -- 3.21393 3.24928 3.29744 3.34468 3.39091 Alpha virt. eigenvalues -- 3.41850 3.46740 3.50963 3.53814 3.55023 Alpha virt. eigenvalues -- 3.74855 3.90286 4.18958 4.21308 4.39489 Alpha virt. eigenvalues -- 5.04222 5.39063 5.74865 6.87487 6.97227 Alpha virt. eigenvalues -- 7.02076 7.14935 7.31276 7.90561 17.32892 Alpha virt. eigenvalues -- 17.37610 17.55461 23.84401 23.93161 49.93408 Alpha virt. eigenvalues -- 189.06454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958961 0.210478 -0.003490 -0.024386 -0.058168 -0.022525 2 C 0.210478 5.161807 0.075857 0.013074 0.419750 0.397290 3 S -0.003490 0.075857 15.908268 0.283833 -0.034162 -0.040291 4 H -0.024386 0.013074 0.283833 0.634290 0.004494 -0.010966 5 H -0.058168 0.419750 -0.034162 0.004494 0.558000 -0.027805 6 H -0.022525 0.397290 -0.040291 -0.010966 -0.027805 0.564575 7 O 0.188432 0.006768 -0.030005 0.001126 0.007092 -0.005797 8 H -0.010165 -0.028767 0.031402 -0.000193 0.000399 0.000148 9 H 0.407395 -0.022494 -0.013843 0.000040 -0.004175 0.006781 10 H 0.413535 -0.046548 0.015238 -0.000217 -0.000024 -0.006916 7 8 9 10 1 C 0.188432 -0.010165 0.407395 0.413535 2 C 0.006768 -0.028767 -0.022494 -0.046548 3 S -0.030005 0.031402 -0.013843 0.015238 4 H 0.001126 -0.000193 0.000040 -0.000217 5 H 0.007092 0.000399 -0.004175 -0.000024 6 H -0.005797 0.000148 0.006781 -0.006916 7 O 8.076881 0.273838 -0.042070 -0.054005 8 H 0.273838 0.472112 -0.010005 0.010670 9 H -0.042070 -0.010005 0.610495 -0.042562 10 H -0.054005 0.010670 -0.042562 0.598492 Mulliken charges: 1 1 C -0.060066 2 C -0.187215 3 S -0.192808 4 H 0.098906 5 H 0.134599 6 H 0.145507 7 O -0.422259 8 H 0.260561 9 H 0.110437 10 H 0.112337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162708 2 C 0.092891 3 S -0.093902 7 O -0.161697 APT charges: 1 1 C 0.437951 2 C 0.141053 3 S -0.147260 4 H 0.026717 5 H -0.013681 6 H -0.029605 7 O -0.598057 8 H 0.264711 9 H -0.049977 10 H -0.031853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356121 2 C 0.097767 3 S -0.120543 7 O -0.333345 Electronic spatial extent (au): = 444.5588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2566 Y= 0.8419 Z= 0.0184 Tot= 0.8803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9955 YY= -29.6528 ZZ= -32.8771 XY= -3.2217 XZ= 1.9533 YZ= -0.4601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8204 YY= 4.5223 ZZ= 1.2981 XY= -3.2217 XZ= 1.9533 YZ= -0.4601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5054 YYY= -5.8158 ZZZ= 1.8873 XYY= -0.7298 XXY= 2.9756 XXZ= -1.6728 XZZ= -1.4657 YZZ= 0.0127 YYZ= 0.3549 XYZ= -3.6433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9871 YYYY= -123.3509 ZZZZ= -65.5253 XXXY= -19.2306 XXXZ= -1.0997 YYYX= 5.8331 YYYZ= -2.4039 ZZZX= 2.1303 ZZZY= -1.2885 XXYY= -86.8158 XXZZ= -78.9914 YYZZ= -33.9226 XXYZ= -0.6783 YYXZ= 1.9825 ZZXY= 0.2921 N-N= 1.670356803815D+02 E-N=-1.643948094692D+03 KE= 5.521067933588D+02 Exact polarizability: 58.111 -3.454 50.927 0.406 0.533 44.547 Approx polarizability: 76.404 -5.982 75.689 -1.779 -1.065 66.653 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166745 0.000059701 0.000019507 2 6 -0.000297246 -0.000345754 0.000267837 3 16 -0.000055143 0.000057664 0.000054409 4 1 0.000197834 -0.000123884 -0.000074014 5 1 0.000026872 -0.000121384 -0.000153069 6 1 0.000000200 0.000165554 0.000002122 7 8 0.000255373 0.000266443 -0.000022487 8 1 0.000013045 0.000035180 -0.000040832 9 1 0.000051487 -0.000009997 0.000003083 10 1 -0.000025677 0.000016478 -0.000056556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345754 RMS 0.000140671 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.9918818871 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000108 -0.000073 -0.000014 Rot= 1.000000 -0.000058 -0.000012 0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314773514 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28479824D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.20D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.86D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85484 -19.13150 -10.22932 -10.21296 -7.94122 Alpha occ. eigenvalues -- -5.90497 -5.90155 -5.89523 -1.03347 -0.80426 Alpha occ. eigenvalues -- -0.71186 -0.61824 -0.52526 -0.47287 -0.46430 Alpha occ. eigenvalues -- -0.42381 -0.39042 -0.35986 -0.33200 -0.29412 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01122 0.00039 0.01827 0.02821 0.03424 Alpha virt. eigenvalues -- 0.04029 0.06379 0.06832 0.07139 0.08744 Alpha virt. eigenvalues -- 0.09998 0.10384 0.12707 0.13979 0.15796 Alpha virt. eigenvalues -- 0.16367 0.16863 0.18924 0.20651 0.22126 Alpha virt. eigenvalues -- 0.24049 0.24767 0.25859 0.27513 0.29662 Alpha virt. eigenvalues -- 0.31020 0.31955 0.33475 0.35852 0.37017 Alpha virt. eigenvalues -- 0.40812 0.42197 0.43518 0.45157 0.49219 Alpha virt. eigenvalues -- 0.50501 0.53349 0.55273 0.58211 0.60544 Alpha virt. eigenvalues -- 0.63156 0.64259 0.66631 0.69516 0.70297 Alpha virt. eigenvalues -- 0.76239 0.78348 0.81910 0.85738 0.89528 Alpha virt. eigenvalues -- 0.94227 0.97451 1.01819 1.05521 1.06117 Alpha virt. eigenvalues -- 1.10686 1.16003 1.22340 1.24511 1.30242 Alpha virt. eigenvalues -- 1.31011 1.37222 1.43787 1.47463 1.51598 Alpha virt. eigenvalues -- 1.52220 1.60402 1.66671 1.69738 1.73411 Alpha virt. eigenvalues -- 1.74391 1.78162 1.80897 1.86420 1.92384 Alpha virt. eigenvalues -- 1.98495 2.02508 2.06030 2.11396 2.13404 Alpha virt. eigenvalues -- 2.17022 2.19980 2.22832 2.24776 2.26349 Alpha virt. eigenvalues -- 2.30519 2.31846 2.33531 2.39413 2.42936 Alpha virt. eigenvalues -- 2.46327 2.53074 2.61170 2.70543 2.72326 Alpha virt. eigenvalues -- 2.74931 2.77474 2.79628 2.95647 3.13387 Alpha virt. eigenvalues -- 3.21372 3.24870 3.29805 3.34398 3.39104 Alpha virt. eigenvalues -- 3.41845 3.46698 3.50921 3.53733 3.54994 Alpha virt. eigenvalues -- 3.74803 3.90233 4.18876 4.21307 4.39093 Alpha virt. eigenvalues -- 5.04199 5.38993 5.74691 6.87469 6.97228 Alpha virt. eigenvalues -- 7.02031 7.14863 7.31282 7.90538 17.32894 Alpha virt. eigenvalues -- 17.37587 17.55477 23.84259 23.93128 49.93407 Alpha virt. eigenvalues -- 189.06438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960024 0.209107 -0.003441 -0.024133 -0.057691 -0.022067 2 C 0.209107 5.164028 0.075352 0.013122 0.419325 0.396326 3 S -0.003441 0.075352 15.909864 0.283526 -0.034582 -0.040109 4 H -0.024133 0.013122 0.283526 0.634174 0.004476 -0.010761 5 H -0.057691 0.419325 -0.034582 0.004476 0.558065 -0.027746 6 H -0.022067 0.396326 -0.040109 -0.010761 -0.027746 0.564675 7 O 0.188457 0.006397 -0.029915 0.001047 0.007087 -0.005733 8 H -0.010222 -0.028753 0.031532 -0.000196 0.000401 0.000155 9 H 0.407345 -0.022599 -0.013658 0.000035 -0.004172 0.006740 10 H 0.413408 -0.046361 0.015249 -0.000212 0.000024 -0.006850 7 8 9 10 1 C 0.188457 -0.010222 0.407345 0.413408 2 C 0.006397 -0.028753 -0.022599 -0.046361 3 S -0.029915 0.031532 -0.013658 0.015249 4 H 0.001047 -0.000196 0.000035 -0.000212 5 H 0.007087 0.000401 -0.004172 0.000024 6 H -0.005733 0.000155 0.006740 -0.006850 7 O 8.076831 0.273884 -0.042016 -0.053835 8 H 0.273884 0.472004 -0.010017 0.010639 9 H -0.042016 -0.010017 0.610225 -0.042494 10 H -0.053835 0.010639 -0.042494 0.597974 Mulliken charges: 1 1 C -0.060788 2 C -0.185942 3 S -0.193817 4 H 0.098923 5 H 0.134814 6 H 0.145370 7 O -0.422203 8 H 0.260572 9 H 0.110612 10 H 0.112459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162284 2 C 0.094242 3 S -0.094895 7 O -0.161631 APT charges: 1 1 C 0.437911 2 C 0.140193 3 S -0.146563 4 H 0.026243 5 H -0.013638 6 H -0.029374 7 O -0.597898 8 H 0.264635 9 H -0.049859 10 H -0.031648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356403 2 C 0.097180 3 S -0.120320 7 O -0.333263 Electronic spatial extent (au): = 444.7469 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2578 Y= 0.8429 Z= 0.0171 Tot= 0.8816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9846 YY= -29.6468 ZZ= -32.8833 XY= -3.2413 XZ= 1.9704 YZ= -0.4558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8131 YY= 4.5248 ZZ= 1.2883 XY= -3.2413 XZ= 1.9704 YZ= -0.4558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5362 YYY= -5.8286 ZZZ= 1.8968 XYY= -0.6924 XXY= 2.9653 XXZ= -1.6426 XZZ= -1.4840 YZZ= 0.0233 YYZ= 0.3634 XYZ= -3.6526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1423 YYYY= -123.4515 ZZZZ= -65.5479 XXXY= -19.3338 XXXZ= -1.0588 YYYX= 5.7981 YYYZ= -2.4038 ZZZX= 2.1087 ZZZY= -1.2609 XXYY= -86.8068 XXZZ= -79.0321 YYZZ= -33.9167 XXYZ= -0.6966 YYXZ= 1.9897 ZZXY= 0.2869 N-N= 1.669918818871D+02 E-N=-1.643858145661D+03 KE= 5.521025335501D+02 Exact polarizability: 58.124 -3.454 50.955 0.425 0.524 44.548 Approx polarizability: 76.394 -5.985 75.748 -1.725 -1.075 66.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000481835 -0.000320252 0.000516750 2 6 -0.000851390 -0.000489929 -0.000038458 3 16 0.000335304 -0.000123972 -0.000261420 4 1 -0.000201837 0.000149238 0.000080751 5 1 -0.000242297 -0.000036035 -0.000104455 6 1 0.000006409 0.000025331 -0.000006361 7 8 0.000318376 0.000743962 -0.000250504 8 1 -0.000005677 0.000014640 0.000002946 9 1 0.000092056 0.000020445 0.000042528 10 1 0.000067221 0.000016572 0.000018224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851390 RMS 0.000296598 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.1034944018 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000108 0.000073 0.000014 Rot= 1.000000 0.000058 0.000012 -0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314773514 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28306434D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 4.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85489 -19.13145 -10.22888 -10.21259 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90161 -5.89526 -1.03433 -0.80449 Alpha occ. eigenvalues -- -0.71224 -0.61804 -0.52588 -0.47290 -0.46465 Alpha occ. eigenvalues -- -0.42411 -0.39006 -0.36007 -0.33196 -0.29408 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01141 0.00039 0.01809 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04050 0.06389 0.06834 0.07141 0.08739 Alpha virt. eigenvalues -- 0.09988 0.10392 0.12735 0.13991 0.15796 Alpha virt. eigenvalues -- 0.16366 0.16885 0.18923 0.20735 0.22216 Alpha virt. eigenvalues -- 0.24055 0.24835 0.25898 0.27506 0.29665 Alpha virt. eigenvalues -- 0.31040 0.31934 0.33483 0.35834 0.37019 Alpha virt. eigenvalues -- 0.40819 0.42192 0.43526 0.45188 0.49310 Alpha virt. eigenvalues -- 0.50508 0.53445 0.55277 0.58163 0.60597 Alpha virt. eigenvalues -- 0.63187 0.64236 0.66658 0.69530 0.70358 Alpha virt. eigenvalues -- 0.76160 0.78429 0.81877 0.85720 0.89421 Alpha virt. eigenvalues -- 0.94406 0.97379 1.01830 1.05496 1.06168 Alpha virt. eigenvalues -- 1.10704 1.15957 1.22474 1.24555 1.30357 Alpha virt. eigenvalues -- 1.31135 1.37337 1.43823 1.47490 1.51637 Alpha virt. eigenvalues -- 1.52269 1.60402 1.66688 1.69693 1.73474 Alpha virt. eigenvalues -- 1.74455 1.78168 1.81023 1.86426 1.92444 Alpha virt. eigenvalues -- 1.98548 2.02416 2.05983 2.11469 2.13403 Alpha virt. eigenvalues -- 2.17100 2.19970 2.22841 2.24823 2.26385 Alpha virt. eigenvalues -- 2.30524 2.31837 2.33618 2.39345 2.42987 Alpha virt. eigenvalues -- 2.46371 2.53183 2.61237 2.70613 2.72335 Alpha virt. eigenvalues -- 2.75124 2.77423 2.79779 2.95738 3.13752 Alpha virt. eigenvalues -- 3.21359 3.25020 3.29785 3.34618 3.38862 Alpha virt. eigenvalues -- 3.41899 3.46879 3.51032 3.53893 3.55018 Alpha virt. eigenvalues -- 3.74992 3.90353 4.18981 4.21336 4.40040 Alpha virt. eigenvalues -- 5.04250 5.39267 5.75164 6.87525 6.97251 Alpha virt. eigenvalues -- 7.02172 7.15022 7.31268 7.90551 17.32889 Alpha virt. eigenvalues -- 17.37600 17.55463 23.84599 23.93252 49.93430 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960136 0.210411 -0.003314 -0.024371 -0.058589 -0.022582 2 C 0.210411 5.162085 0.076484 0.012567 0.419937 0.397122 3 S -0.003314 0.076484 15.907268 0.284129 -0.034155 -0.040289 4 H -0.024371 0.012567 0.284129 0.634307 0.004507 -0.010808 5 H -0.058589 0.419937 -0.034155 0.004507 0.558313 -0.027778 6 H -0.022582 0.397122 -0.040289 -0.010808 -0.027778 0.564736 7 O 0.188069 0.006451 -0.030062 0.001160 0.007166 -0.005679 8 H -0.010209 -0.028739 0.031311 -0.000198 0.000395 0.000133 9 H 0.407400 -0.022469 -0.014019 0.000043 -0.004338 0.006825 10 H 0.413374 -0.046481 0.015282 -0.000217 -0.000053 -0.006958 7 8 9 10 1 C 0.188069 -0.010209 0.407400 0.413374 2 C 0.006451 -0.028739 -0.022469 -0.046481 3 S -0.030062 0.031311 -0.014019 0.015282 4 H 0.001160 -0.000198 0.000043 -0.000217 5 H 0.007166 0.000395 -0.004338 -0.000053 6 H -0.005679 0.000133 0.006825 -0.006958 7 O 8.076752 0.274063 -0.042121 -0.054037 8 H 0.274063 0.471873 -0.010098 0.010702 9 H -0.042121 -0.010098 0.611127 -0.042650 10 H -0.054037 0.010702 -0.042650 0.598768 Mulliken charges: 1 1 C -0.060325 2 C -0.187369 3 S -0.192635 4 H 0.098883 5 H 0.134594 6 H 0.145276 7 O -0.421762 8 H 0.260767 9 H 0.110301 10 H 0.112270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162246 2 C 0.092501 3 S -0.093752 7 O -0.160995 APT charges: 1 1 C 0.438322 2 C 0.141709 3 S -0.147446 4 H 0.026699 5 H -0.013921 6 H -0.029656 7 O -0.598571 8 H 0.264998 9 H -0.050262 10 H -0.031872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356188 2 C 0.098132 3 S -0.120747 7 O -0.333574 Electronic spatial extent (au): = 444.3117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2541 Y= 0.8377 Z= 0.0174 Tot= 0.8755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9850 YY= -29.6603 ZZ= -32.8752 XY= -3.2248 XZ= 1.9499 YZ= -0.4583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8115 YY= 4.5132 ZZ= 1.2983 XY= -3.2248 XZ= 1.9499 YZ= -0.4583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5035 YYY= -5.8372 ZZZ= 1.9061 XYY= -0.7541 XXY= 2.9507 XXZ= -1.6628 XZZ= -1.4617 YZZ= 0.0203 YYZ= 0.3532 XYZ= -3.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7366 YYYY= -123.2971 ZZZZ= -65.5295 XXXY= -19.1347 XXXZ= -1.0760 YYYX= 5.8870 YYYZ= -2.4158 ZZZX= 2.1409 ZZZY= -1.2708 XXYY= -86.7625 XXZZ= -78.9671 YYZZ= -33.8678 XXYZ= -0.6810 YYXZ= 1.9937 ZZXY= 0.3323 N-N= 1.671034944018D+02 E-N=-1.644086967329D+03 KE= 5.521130964016D+02 Exact polarizability: 58.091 -3.487 50.912 0.398 0.529 44.550 Approx polarizability: 76.394 -6.040 75.655 -1.795 -1.067 66.663 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489288 0.000320831 -0.000522814 2 6 0.000861219 0.000500253 0.000041511 3 16 -0.000335302 0.000118951 0.000268154 4 1 0.000202329 -0.000144171 -0.000081877 5 1 0.000241836 0.000031964 0.000105705 6 1 -0.000008031 -0.000023385 0.000004307 7 8 -0.000321956 -0.000748625 0.000251984 8 1 0.000006791 -0.000015702 -0.000001890 9 1 -0.000090743 -0.000022577 -0.000043682 10 1 -0.000066856 -0.000017537 -0.000021399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861219 RMS 0.000299518 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0424828411 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000075 -0.000038 0.000086 Rot= 1.000000 -0.000066 -0.000038 -0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314772954 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28462813D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.85D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85479 -19.13149 -10.22902 -10.21283 -7.94115 Alpha occ. eigenvalues -- -5.90490 -5.90150 -5.89516 -1.03393 -0.80432 Alpha occ. eigenvalues -- -0.71215 -0.61823 -0.52562 -0.47295 -0.46456 Alpha occ. eigenvalues -- -0.42398 -0.39029 -0.35982 -0.33171 -0.29420 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01121 0.00030 0.01823 0.02818 0.03422 Alpha virt. eigenvalues -- 0.04042 0.06387 0.06832 0.07134 0.08730 Alpha virt. eigenvalues -- 0.09994 0.10391 0.12704 0.13981 0.15802 Alpha virt. eigenvalues -- 0.16367 0.16858 0.18928 0.20716 0.22189 Alpha virt. eigenvalues -- 0.24047 0.24815 0.25880 0.27502 0.29660 Alpha virt. eigenvalues -- 0.31025 0.31955 0.33483 0.35849 0.37003 Alpha virt. eigenvalues -- 0.40819 0.42204 0.43536 0.45155 0.49275 Alpha virt. eigenvalues -- 0.50505 0.53394 0.55271 0.58229 0.60565 Alpha virt. eigenvalues -- 0.63187 0.64267 0.66665 0.69519 0.70314 Alpha virt. eigenvalues -- 0.76186 0.78415 0.81867 0.85705 0.89499 Alpha virt. eigenvalues -- 0.94264 0.97457 1.01864 1.05546 1.06107 Alpha virt. eigenvalues -- 1.10704 1.15968 1.22431 1.24500 1.30344 Alpha virt. eigenvalues -- 1.31058 1.37279 1.43872 1.47470 1.51588 Alpha virt. eigenvalues -- 1.52233 1.60361 1.66651 1.69673 1.73416 Alpha virt. eigenvalues -- 1.74443 1.78040 1.81024 1.86412 1.92389 Alpha virt. eigenvalues -- 1.98539 2.02457 2.06073 2.11467 2.13403 Alpha virt. eigenvalues -- 2.17046 2.20007 2.22854 2.24857 2.26358 Alpha virt. eigenvalues -- 2.30539 2.31781 2.33548 2.39415 2.42947 Alpha virt. eigenvalues -- 2.46332 2.53050 2.61139 2.70577 2.72401 Alpha virt. eigenvalues -- 2.75021 2.77432 2.79702 2.95675 3.13604 Alpha virt. eigenvalues -- 3.21311 3.25025 3.29826 3.34528 3.38960 Alpha virt. eigenvalues -- 3.41889 3.46859 3.50954 3.53850 3.55047 Alpha virt. eigenvalues -- 3.74864 3.90347 4.18946 4.21375 4.39805 Alpha virt. eigenvalues -- 5.04223 5.39063 5.75065 6.87509 6.97190 Alpha virt. eigenvalues -- 7.02117 7.15025 7.31268 7.90515 17.32891 Alpha virt. eigenvalues -- 17.37585 17.55463 23.84500 23.93166 49.93423 Alpha virt. eigenvalues -- 189.06414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961703 0.208108 -0.004322 -0.024268 -0.058184 -0.022387 2 C 0.208108 5.164337 0.076139 0.013191 0.419705 0.396519 3 S -0.004322 0.076139 15.909155 0.283579 -0.034206 -0.039982 4 H -0.024268 0.013191 0.283579 0.634188 0.004453 -0.010694 5 H -0.058184 0.419705 -0.034206 0.004453 0.558007 -0.027806 6 H -0.022387 0.396519 -0.039982 -0.010694 -0.027806 0.564856 7 O 0.188814 0.006489 -0.029879 0.001079 0.007128 -0.005673 8 H -0.010464 -0.028689 0.031506 -0.000200 0.000395 0.000136 9 H 0.406949 -0.022145 -0.013638 0.000036 -0.004260 0.006788 10 H 0.413361 -0.046796 0.015427 -0.000215 -0.000002 -0.007044 7 8 9 10 1 C 0.188814 -0.010464 0.406949 0.413361 2 C 0.006489 -0.028689 -0.022145 -0.046796 3 S -0.029879 0.031506 -0.013638 0.015427 4 H 0.001079 -0.000200 0.000036 -0.000215 5 H 0.007128 0.000395 -0.004260 -0.000002 6 H -0.005673 0.000136 0.006788 -0.007044 7 O 8.076335 0.274103 -0.042050 -0.054265 8 H 0.274103 0.471904 -0.009944 0.010702 9 H -0.042050 -0.009944 0.610485 -0.042589 10 H -0.054265 0.010702 -0.042589 0.599216 Mulliken charges: 1 1 C -0.059309 2 C -0.186859 3 S -0.193780 4 H 0.098850 5 H 0.134770 6 H 0.145287 7 O -0.422080 8 H 0.260550 9 H 0.110368 10 H 0.112204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163263 2 C 0.093198 3 S -0.094931 7 O -0.161530 APT charges: 1 1 C 0.438063 2 C 0.141632 3 S -0.147545 4 H 0.026318 5 H -0.013553 6 H -0.029491 7 O -0.598165 8 H 0.264788 9 H -0.049877 10 H -0.032170 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356016 2 C 0.098588 3 S -0.121227 7 O -0.333377 Electronic spatial extent (au): = 444.5468 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2516 Y= 0.8358 Z= 0.0201 Tot= 0.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9985 YY= -29.6309 ZZ= -32.8809 XY= -3.2261 XZ= 1.9592 YZ= -0.4593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8284 YY= 4.5392 ZZ= 1.2892 XY= -3.2261 XZ= 1.9592 YZ= -0.4593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5119 YYY= -5.8591 ZZZ= 1.8895 XYY= -0.7282 XXY= 2.9141 XXZ= -1.6459 XZZ= -1.4927 YZZ= 0.0308 YYZ= 0.3674 XYZ= -3.6551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0775 YYYY= -123.3453 ZZZZ= -65.5355 XXXY= -19.1639 XXXZ= -1.0286 YYYX= 5.9069 YYYZ= -2.4235 ZZZX= 2.1519 ZZZY= -1.2763 XXYY= -86.7686 XXZZ= -78.9843 YYZZ= -33.8959 XXYZ= -0.6897 YYXZ= 1.9921 ZZXY= 0.2959 N-N= 1.670424828411D+02 E-N=-1.643963131337D+03 KE= 5.521081933975D+02 Exact polarizability: 58.113 -3.487 50.965 0.406 0.528 44.552 Approx polarizability: 76.393 -6.054 75.764 -1.761 -1.063 66.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828096 0.000409945 0.000241974 2 6 0.000495632 -0.000563978 0.000021286 3 16 0.000076219 0.000271011 -0.000043944 4 1 -0.000173592 0.000140723 0.000078082 5 1 0.000045173 -0.000053390 -0.000011880 6 1 0.000211116 -0.000039233 0.000007206 7 8 0.000039026 -0.000228635 0.000028951 8 1 0.000101028 0.000133069 -0.000095922 9 1 0.000173184 -0.000137254 0.000029944 10 1 -0.000139691 0.000067744 -0.000255697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828096 RMS 0.000251390 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0527127468 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000075 0.000038 -0.000086 Rot= 1.000000 0.000066 0.000038 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314772988 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28316112D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.62D-09 4.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85494 -19.13145 -10.22919 -10.21271 -7.94132 Alpha occ. eigenvalues -- -5.90506 -5.90166 -5.89533 -1.03387 -0.80442 Alpha occ. eigenvalues -- -0.71195 -0.61805 -0.52552 -0.47282 -0.46440 Alpha occ. eigenvalues -- -0.42394 -0.39019 -0.36012 -0.33224 -0.29400 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01142 0.00049 0.01813 0.02815 0.03424 Alpha virt. eigenvalues -- 0.04037 0.06381 0.06833 0.07146 0.08753 Alpha virt. eigenvalues -- 0.09991 0.10385 0.12738 0.13990 0.15790 Alpha virt. eigenvalues -- 0.16366 0.16890 0.18919 0.20671 0.22153 Alpha virt. eigenvalues -- 0.24056 0.24788 0.25876 0.27517 0.29668 Alpha virt. eigenvalues -- 0.31035 0.31935 0.33474 0.35838 0.37034 Alpha virt. eigenvalues -- 0.40812 0.42185 0.43507 0.45189 0.49254 Alpha virt. eigenvalues -- 0.50503 0.53398 0.55277 0.58145 0.60576 Alpha virt. eigenvalues -- 0.63154 0.64229 0.66625 0.69526 0.70341 Alpha virt. eigenvalues -- 0.76213 0.78360 0.81920 0.85753 0.89451 Alpha virt. eigenvalues -- 0.94369 0.97372 1.01786 1.05473 1.06176 Alpha virt. eigenvalues -- 1.10684 1.15991 1.22384 1.24566 1.30254 Alpha virt. eigenvalues -- 1.31089 1.37279 1.43738 1.47483 1.51649 Alpha virt. eigenvalues -- 1.52255 1.60443 1.66704 1.69761 1.73470 Alpha virt. eigenvalues -- 1.74403 1.78292 1.80896 1.86434 1.92440 Alpha virt. eigenvalues -- 1.98502 2.02466 2.05940 2.11399 2.13403 Alpha virt. eigenvalues -- 2.17076 2.19945 2.22819 2.24744 2.26376 Alpha virt. eigenvalues -- 2.30504 2.31900 2.33601 2.39338 2.42973 Alpha virt. eigenvalues -- 2.46363 2.53208 2.61268 2.70577 2.72262 Alpha virt. eigenvalues -- 2.75033 2.77468 2.79701 2.95707 3.13533 Alpha virt. eigenvalues -- 3.21416 3.24876 3.29760 3.34483 3.39009 Alpha virt. eigenvalues -- 3.41856 3.46716 3.50999 3.53773 3.54969 Alpha virt. eigenvalues -- 3.74930 3.90238 4.18910 4.21264 4.39328 Alpha virt. eigenvalues -- 5.04226 5.39198 5.74787 6.87485 6.97289 Alpha virt. eigenvalues -- 7.02087 7.14858 7.31283 7.90574 17.32893 Alpha virt. eigenvalues -- 17.37603 17.55477 23.84359 23.93210 49.93413 Alpha virt. eigenvalues -- 189.06465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958483 0.211404 -0.002444 -0.024233 -0.058092 -0.022261 2 C 0.211404 5.161773 0.075697 0.012494 0.419558 0.396933 3 S -0.002444 0.075697 15.907989 0.284076 -0.034531 -0.040419 4 H -0.024233 0.012494 0.284076 0.634293 0.004530 -0.010876 5 H -0.058092 0.419558 -0.034531 0.004530 0.558368 -0.027720 6 H -0.022261 0.396933 -0.040419 -0.010876 -0.027720 0.564556 7 O 0.187710 0.006360 -0.030099 0.001128 0.007125 -0.005740 8 H -0.009969 -0.028802 0.031338 -0.000195 0.000401 0.000153 9 H 0.407792 -0.022920 -0.014040 0.000041 -0.004250 0.006777 10 H 0.413418 -0.046052 0.015106 -0.000214 -0.000026 -0.006765 7 8 9 10 1 C 0.187710 -0.009969 0.407792 0.413418 2 C 0.006360 -0.028802 -0.022920 -0.046052 3 S -0.030099 0.031338 -0.014040 0.015106 4 H 0.001128 -0.000195 0.000041 -0.000214 5 H 0.007125 0.000401 -0.004250 -0.000026 6 H -0.005740 0.000153 0.006777 -0.006765 7 O 8.077262 0.273840 -0.042090 -0.053610 8 H 0.273840 0.471977 -0.010171 0.010640 9 H -0.042090 -0.010171 0.610871 -0.042554 10 H -0.053610 0.010640 -0.042554 0.597528 Mulliken charges: 1 1 C -0.061809 2 C -0.186446 3 S -0.192672 4 H 0.098955 5 H 0.134637 6 H 0.145360 7 O -0.421887 8 H 0.260790 9 H 0.110544 10 H 0.112529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161264 2 C 0.093551 3 S -0.093717 7 O -0.161097 APT charges: 1 1 C 0.438164 2 C 0.140271 3 S -0.146463 4 H 0.026622 5 H -0.014003 6 H -0.029540 7 O -0.598297 8 H 0.264842 9 H -0.050244 10 H -0.031351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356569 2 C 0.096728 3 S -0.119841 7 O -0.333455 Electronic spatial extent (au): = 444.5120 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2603 Y= 0.8448 Z= 0.0144 Tot= 0.8841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9711 YY= -29.6762 ZZ= -32.8776 XY= -3.2400 XZ= 1.9610 YZ= -0.4549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7962 YY= 4.4988 ZZ= 1.2974 XY= -3.2400 XZ= 1.9610 YZ= -0.4549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5278 YYY= -5.8067 ZZZ= 1.9135 XYY= -0.7183 XXY= 3.0018 XXZ= -1.6594 XZZ= -1.4529 YZZ= 0.0128 YYZ= 0.3492 XYZ= -3.6449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8016 YYYY= -123.4030 ZZZZ= -65.5425 XXXY= -19.3043 XXXZ= -1.1060 YYYX= 5.7785 YYYZ= -2.3963 ZZZX= 2.0975 ZZZY= -1.2554 XXYY= -86.8008 XXZZ= -79.0148 YYZZ= -33.8886 XXYZ= -0.6881 YYXZ= 1.9913 ZZXY= 0.3233 N-N= 1.670527127468D+02 E-N=-1.643981577938D+03 KE= 5.521073683938D+02 Exact polarizability: 58.103 -3.453 50.901 0.417 0.525 44.546 Approx polarizability: 76.396 -5.971 75.639 -1.759 -1.078 66.655 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000820902 -0.000406391 -0.000250102 2 6 -0.000494605 0.000568558 -0.000016894 3 16 -0.000075138 -0.000275579 0.000049188 4 1 0.000174402 -0.000137916 -0.000077653 5 1 -0.000045417 0.000053461 0.000010672 6 1 -0.000212232 0.000041035 -0.000010674 7 8 -0.000035170 0.000222899 -0.000031726 8 1 -0.000105105 -0.000128724 0.000100096 9 1 -0.000172884 0.000136333 -0.000021372 10 1 0.000145246 -0.000073675 0.000248466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820902 RMS 0.000250856 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0587220263 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000123 -0.000041 -0.000063 Rot= 1.000000 -0.000058 0.000009 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314771336 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 0.28052997D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.93D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85490 -19.13150 -10.22904 -10.21281 -7.94127 Alpha occ. eigenvalues -- -5.90501 -5.90161 -5.89528 -1.03371 -0.80462 Alpha occ. eigenvalues -- -0.71225 -0.61806 -0.52553 -0.47309 -0.46467 Alpha occ. eigenvalues -- -0.42383 -0.39057 -0.36002 -0.33185 -0.29407 Alpha occ. eigenvalues -- -0.25493 Alpha virt. eigenvalues -- -0.01126 0.00036 0.01819 0.02810 0.03424 Alpha virt. eigenvalues -- 0.04033 0.06385 0.06835 0.07136 0.08737 Alpha virt. eigenvalues -- 0.09990 0.10389 0.12703 0.13981 0.15789 Alpha virt. eigenvalues -- 0.16367 0.16871 0.18920 0.20658 0.22201 Alpha virt. eigenvalues -- 0.24062 0.24801 0.25905 0.27519 0.29654 Alpha virt. eigenvalues -- 0.31011 0.31949 0.33480 0.35847 0.37039 Alpha virt. eigenvalues -- 0.40803 0.42183 0.43521 0.45158 0.49276 Alpha virt. eigenvalues -- 0.50523 0.53377 0.55273 0.58165 0.60584 Alpha virt. eigenvalues -- 0.63178 0.64218 0.66637 0.69530 0.70286 Alpha virt. eigenvalues -- 0.76210 0.78378 0.81893 0.85766 0.89498 Alpha virt. eigenvalues -- 0.94269 0.97415 1.01812 1.05532 1.06182 Alpha virt. eigenvalues -- 1.10697 1.16024 1.22452 1.24536 1.30321 Alpha virt. eigenvalues -- 1.31093 1.37295 1.43758 1.47452 1.51604 Alpha virt. eigenvalues -- 1.52238 1.60356 1.66600 1.69741 1.73463 Alpha virt. eigenvalues -- 1.74470 1.78157 1.80978 1.86437 1.92494 Alpha virt. eigenvalues -- 1.98468 2.02552 2.05968 2.11334 2.13475 Alpha virt. eigenvalues -- 2.17046 2.19988 2.22844 2.24794 2.26378 Alpha virt. eigenvalues -- 2.30483 2.31838 2.33583 2.39408 2.42978 Alpha virt. eigenvalues -- 2.46362 2.53096 2.61254 2.70597 2.72372 Alpha virt. eigenvalues -- 2.75066 2.77481 2.79800 2.95730 3.13836 Alpha virt. eigenvalues -- 3.21366 3.24964 3.29617 3.34463 3.38861 Alpha virt. eigenvalues -- 3.41848 3.46758 3.51016 3.53909 3.54974 Alpha virt. eigenvalues -- 3.74919 3.90303 4.18970 4.21289 4.39979 Alpha virt. eigenvalues -- 5.04225 5.39166 5.74729 6.87469 6.97294 Alpha virt. eigenvalues -- 7.02097 7.14853 7.31296 7.90539 17.32888 Alpha virt. eigenvalues -- 17.37584 17.55478 23.84560 23.93134 49.93413 Alpha virt. eigenvalues -- 189.06434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961101 0.207939 -0.001946 -0.024345 -0.057977 -0.022113 2 C 0.207939 5.163829 0.075224 0.013439 0.419779 0.396562 3 S -0.001946 0.075224 15.909010 0.283483 -0.034460 -0.040455 4 H -0.024345 0.013439 0.283483 0.634099 0.004453 -0.010787 5 H -0.057977 0.419779 -0.034460 0.004453 0.557977 -0.027792 6 H -0.022113 0.396562 -0.040455 -0.010787 -0.027792 0.564929 7 O 0.188147 0.006906 -0.030319 0.001083 0.007085 -0.005813 8 H -0.010003 -0.028701 0.031481 -0.000205 0.000398 0.000148 9 H 0.407880 -0.022989 -0.014035 0.000034 -0.004296 0.006859 10 H 0.413086 -0.046116 0.015241 -0.000213 -0.000028 -0.006950 7 8 9 10 1 C 0.188147 -0.010003 0.407880 0.413086 2 C 0.006906 -0.028701 -0.022989 -0.046116 3 S -0.030319 0.031481 -0.014035 0.015241 4 H 0.001083 -0.000205 0.000034 -0.000213 5 H 0.007085 0.000398 -0.004296 -0.000028 6 H -0.005813 0.000148 0.006859 -0.006950 7 O 8.077159 0.273634 -0.042195 -0.053614 8 H 0.273634 0.472083 -0.010113 0.010639 9 H -0.042195 -0.010113 0.610834 -0.042525 10 H -0.053614 0.010639 -0.042525 0.597953 Mulliken charges: 1 1 C -0.061769 2 C -0.185873 3 S -0.193225 4 H 0.098958 5 H 0.134859 6 H 0.145411 7 O -0.422072 8 H 0.260638 9 H 0.110546 10 H 0.112526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161303 2 C 0.094398 3 S -0.094267 7 O -0.161434 APT charges: 1 1 C 0.437006 2 C 0.141169 3 S -0.147103 4 H 0.026366 5 H -0.013393 6 H -0.029606 7 O -0.597714 8 H 0.264694 9 H -0.049990 10 H -0.031429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355588 2 C 0.098170 3 S -0.120738 7 O -0.333020 Electronic spatial extent (au): = 444.4897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2595 Y= 0.8463 Z= 0.0190 Tot= 0.8853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9907 YY= -29.6466 ZZ= -32.8917 XY= -3.2510 XZ= 1.9654 YZ= -0.4588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8144 YY= 4.5297 ZZ= 1.2846 XY= -3.2510 XZ= 1.9654 YZ= -0.4588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5156 YYY= -5.7833 ZZZ= 1.9067 XYY= -0.7055 XXY= 2.9674 XXZ= -1.6254 XZZ= -1.4732 YZZ= 0.0120 YYZ= 0.3557 XYZ= -3.6599 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8639 YYYY= -123.3877 ZZZZ= -65.5060 XXXY= -19.2700 XXXZ= -1.0179 YYYX= 5.7969 YYYZ= -2.4036 ZZZX= 2.1374 ZZZY= -1.2550 XXYY= -86.7724 XXZZ= -79.0034 YYZZ= -33.9102 XXYZ= -0.6984 YYXZ= 2.0175 ZZXY= 0.3201 N-N= 1.670587220263D+02 E-N=-1.643993914629D+03 KE= 5.521091124081D+02 Exact polarizability: 58.098 -3.477 50.946 0.416 0.520 44.538 Approx polarizability: 76.383 -6.029 75.736 -1.733 -1.083 66.613 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669720 -0.000600610 -0.000991253 2 6 0.000611615 -0.000256443 0.001202464 3 16 0.000199758 0.000109751 -0.000454959 4 1 -0.000224169 0.000192224 0.000103395 5 1 0.000104446 -0.000115897 -0.000087898 6 1 0.000020658 0.000215165 0.000081680 7 8 0.000309832 0.000597515 0.000013061 8 1 -0.000102122 -0.000115838 0.000093458 9 1 -0.000182494 0.000132585 -0.000087349 10 1 -0.000067805 -0.000158451 0.000127401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202464 RMS 0.000396237 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0365463346 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000123 0.000041 0.000063 Rot= 1.000000 0.000058 -0.000009 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314771357 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 0.28709563D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85483 -19.13145 -10.22916 -10.21274 -7.94120 Alpha occ. eigenvalues -- -5.90494 -5.90156 -5.89521 -1.03409 -0.80412 Alpha occ. eigenvalues -- -0.71184 -0.61823 -0.52561 -0.47267 -0.46429 Alpha occ. eigenvalues -- -0.42408 -0.38990 -0.35991 -0.33211 -0.29413 Alpha occ. eigenvalues -- -0.25472 Alpha virt. eigenvalues -- -0.01137 0.00043 0.01818 0.02823 0.03422 Alpha virt. eigenvalues -- 0.04046 0.06383 0.06830 0.07144 0.08746 Alpha virt. eigenvalues -- 0.09995 0.10388 0.12739 0.13989 0.15803 Alpha virt. eigenvalues -- 0.16367 0.16877 0.18928 0.20728 0.22141 Alpha virt. eigenvalues -- 0.24040 0.24804 0.25851 0.27499 0.29674 Alpha virt. eigenvalues -- 0.31048 0.31941 0.33477 0.35840 0.36998 Alpha virt. eigenvalues -- 0.40828 0.42206 0.43522 0.45187 0.49251 Alpha virt. eigenvalues -- 0.50487 0.53417 0.55275 0.58209 0.60557 Alpha virt. eigenvalues -- 0.63166 0.64278 0.66652 0.69516 0.70368 Alpha virt. eigenvalues -- 0.76188 0.78399 0.81891 0.85692 0.89455 Alpha virt. eigenvalues -- 0.94364 0.97415 1.01836 1.05489 1.06101 Alpha virt. eigenvalues -- 1.10692 1.15935 1.22362 1.24530 1.30277 Alpha virt. eigenvalues -- 1.31054 1.37263 1.43852 1.47501 1.51635 Alpha virt. eigenvalues -- 1.52250 1.60448 1.66761 1.69690 1.73424 Alpha virt. eigenvalues -- 1.74376 1.78177 1.80939 1.86409 1.92334 Alpha virt. eigenvalues -- 1.98573 2.02372 2.06043 2.11532 2.13329 Alpha virt. eigenvalues -- 2.17077 2.19963 2.22828 2.24807 2.26356 Alpha virt. eigenvalues -- 2.30557 2.31843 2.33567 2.39352 2.42946 Alpha virt. eigenvalues -- 2.46334 2.53160 2.61153 2.70558 2.72290 Alpha virt. eigenvalues -- 2.74988 2.77418 2.79604 2.95650 3.13304 Alpha virt. eigenvalues -- 3.21361 3.24939 3.29961 3.34550 3.39110 Alpha virt. eigenvalues -- 3.41896 3.46820 3.50937 3.53715 3.55040 Alpha virt. eigenvalues -- 3.74876 3.90283 4.18885 4.21354 4.39153 Alpha virt. eigenvalues -- 5.04224 5.39094 5.75123 6.87525 6.97185 Alpha virt. eigenvalues -- 7.02107 7.15031 7.31255 7.90549 17.32895 Alpha virt. eigenvalues -- 17.37603 17.55463 23.84301 23.93243 49.93423 Alpha virt. eigenvalues -- 189.06445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959067 0.211579 -0.004806 -0.024158 -0.058298 -0.022534 2 C 0.211579 5.162306 0.076606 0.012247 0.419479 0.396879 3 S -0.004806 0.076606 15.908118 0.284173 -0.034278 -0.039945 4 H -0.024158 0.012247 0.284173 0.634381 0.004529 -0.010782 5 H -0.058298 0.419479 -0.034278 0.004529 0.558402 -0.027733 6 H -0.022534 0.396879 -0.039945 -0.010782 -0.027733 0.564485 7 O 0.188368 0.005940 -0.029653 0.001124 0.007168 -0.005600 8 H -0.010426 -0.028791 0.031361 -0.000190 0.000397 0.000141 9 H 0.406869 -0.022086 -0.013644 0.000043 -0.004213 0.006706 10 H 0.413695 -0.046726 0.015290 -0.000216 -0.000000 -0.006857 7 8 9 10 1 C 0.188368 -0.010426 0.406869 0.413695 2 C 0.005940 -0.028791 -0.022086 -0.046726 3 S -0.029653 0.031361 -0.013644 0.015290 4 H 0.001124 -0.000190 0.000043 -0.000216 5 H 0.007168 0.000397 -0.004213 -0.000000 6 H -0.005600 0.000141 0.006706 -0.006857 7 O 8.076434 0.274312 -0.041942 -0.054261 8 H 0.274312 0.471795 -0.010003 0.010702 9 H -0.041942 -0.010003 0.610520 -0.042619 10 H -0.054261 0.010702 -0.042619 0.598789 Mulliken charges: 1 1 C -0.059357 2 C -0.187431 3 S -0.193223 4 H 0.098848 5 H 0.134546 6 H 0.145238 7 O -0.421891 8 H 0.260701 9 H 0.110367 10 H 0.112203 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163214 2 C 0.092352 3 S -0.094376 7 O -0.161190 APT charges: 1 1 C 0.439228 2 C 0.140723 3 S -0.146906 4 H 0.026579 5 H -0.014163 6 H -0.029425 7 O -0.598750 8 H 0.264937 9 H -0.050133 10 H -0.032091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357004 2 C 0.097135 3 S -0.120326 7 O -0.333813 Electronic spatial extent (au): = 444.5690 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2524 Y= 0.8343 Z= 0.0155 Tot= 0.8718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9789 YY= -29.6604 ZZ= -32.8668 XY= -3.2151 XZ= 1.9548 YZ= -0.4553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8102 YY= 4.5083 ZZ= 1.3019 XY= -3.2151 XZ= 1.9548 YZ= -0.4553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5241 YYY= -5.8824 ZZZ= 1.8961 XYY= -0.7411 XXY= 2.9484 XXZ= -1.6799 XZZ= -1.4724 YZZ= 0.0316 YYZ= 0.3609 XYZ= -3.6401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0152 YYYY= -123.3605 ZZZZ= -65.5718 XXXY= -19.1982 XXXZ= -1.1171 YYYX= 5.8882 YYYZ= -2.4160 ZZZX= 2.1121 ZZZY= -1.2767 XXYY= -86.7969 XXZZ= -78.9958 YYZZ= -33.8742 XXYZ= -0.6793 YYXZ= 1.9658 ZZXY= 0.2991 N-N= 1.670365463346D+02 E-N=-1.643950961419D+03 KE= 5.521064869748D+02 Exact polarizability: 58.117 -3.463 50.921 0.407 0.533 44.561 Approx polarizability: 76.406 -5.995 75.667 -1.787 -1.058 66.673 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000657711 0.000602353 0.000983964 2 6 -0.000602305 0.000264092 -0.001196712 3 16 -0.000199069 -0.000113082 0.000460788 4 1 0.000224258 -0.000189413 -0.000102968 5 1 -0.000105547 0.000113354 0.000088621 6 1 -0.000021234 -0.000212932 -0.000084923 7 8 -0.000307048 -0.000603963 -0.000013550 8 1 0.000099516 0.000118211 -0.000090789 9 1 0.000182689 -0.000134720 0.000088276 10 1 0.000071029 0.000156101 -0.000132706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196712 RMS 0.000394643 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0862484595 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.08D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000023 -0.000126 0.000015 Rot= 1.000000 -0.000040 -0.000017 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314771169 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28540752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.20D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.66D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85479 -19.13156 -10.22899 -10.21272 -7.94116 Alpha occ. eigenvalues -- -5.90491 -5.90150 -5.89517 -1.03487 -0.80417 Alpha occ. eigenvalues -- -0.71187 -0.61837 -0.52593 -0.47292 -0.46469 Alpha occ. eigenvalues -- -0.42407 -0.39058 -0.35982 -0.33166 -0.29409 Alpha occ. eigenvalues -- -0.25472 Alpha virt. eigenvalues -- -0.01122 0.00045 0.01826 0.02816 0.03431 Alpha virt. eigenvalues -- 0.04036 0.06392 0.06835 0.07143 0.08747 Alpha virt. eigenvalues -- 0.09995 0.10391 0.12717 0.13982 0.15798 Alpha virt. eigenvalues -- 0.16369 0.16861 0.18935 0.20762 0.22203 Alpha virt. eigenvalues -- 0.24062 0.24803 0.25894 0.27517 0.29659 Alpha virt. eigenvalues -- 0.31014 0.31954 0.33486 0.35845 0.37026 Alpha virt. eigenvalues -- 0.40812 0.42198 0.43528 0.45171 0.49275 Alpha virt. eigenvalues -- 0.50523 0.53407 0.55273 0.58215 0.60583 Alpha virt. eigenvalues -- 0.63194 0.64272 0.66664 0.69530 0.70315 Alpha virt. eigenvalues -- 0.76230 0.78367 0.81925 0.85737 0.89496 Alpha virt. eigenvalues -- 0.94277 0.97412 1.01790 1.05481 1.06149 Alpha virt. eigenvalues -- 1.10694 1.15954 1.22415 1.24544 1.30285 Alpha virt. eigenvalues -- 1.31087 1.37312 1.43856 1.47468 1.51598 Alpha virt. eigenvalues -- 1.52274 1.60395 1.66692 1.69769 1.73414 Alpha virt. eigenvalues -- 1.74464 1.78213 1.80990 1.86441 1.92403 Alpha virt. eigenvalues -- 1.98515 2.02538 2.06059 2.11506 2.13462 Alpha virt. eigenvalues -- 2.17202 2.20045 2.22863 2.24798 2.26383 Alpha virt. eigenvalues -- 2.30525 2.31874 2.33614 2.39466 2.43001 Alpha virt. eigenvalues -- 2.46439 2.53129 2.61213 2.70556 2.72351 Alpha virt. eigenvalues -- 2.74981 2.77467 2.79693 2.95766 3.13522 Alpha virt. eigenvalues -- 3.21423 3.24892 3.29845 3.34474 3.39162 Alpha virt. eigenvalues -- 3.41882 3.46752 3.51020 3.53772 3.55067 Alpha virt. eigenvalues -- 3.74883 3.90278 4.18935 4.21317 4.39309 Alpha virt. eigenvalues -- 5.04240 5.39350 5.75436 6.87541 6.97230 Alpha virt. eigenvalues -- 7.02186 7.15089 7.31222 7.90546 17.32901 Alpha virt. eigenvalues -- 17.37597 17.55481 23.84379 23.93405 49.93411 Alpha virt. eigenvalues -- 189.06443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958515 0.210189 -0.002909 -0.024283 -0.057789 -0.022126 2 C 0.210189 5.163259 0.075231 0.013230 0.419535 0.396651 3 S -0.002909 0.075231 15.909331 0.283505 -0.034314 -0.040440 4 H -0.024283 0.013230 0.283505 0.634401 0.004469 -0.010827 5 H -0.057789 0.419535 -0.034314 0.004469 0.557884 -0.027761 6 H -0.022126 0.396651 -0.040440 -0.010827 -0.027761 0.564788 7 O 0.188173 0.006415 -0.029982 0.001092 0.007095 -0.005704 8 H -0.010166 -0.028924 0.031535 -0.000193 0.000399 0.000146 9 H 0.407621 -0.022691 -0.013871 0.000037 -0.004203 0.006781 10 H 0.413603 -0.046508 0.015270 -0.000213 0.000002 -0.006864 7 8 9 10 1 C 0.188173 -0.010166 0.407621 0.413603 2 C 0.006415 -0.028924 -0.022691 -0.046508 3 S -0.029982 0.031535 -0.013871 0.015270 4 H 0.001092 -0.000193 0.000037 -0.000213 5 H 0.007095 0.000399 -0.004203 0.000002 6 H -0.005704 0.000146 0.006781 -0.006864 7 O 8.076705 0.274109 -0.042386 -0.054325 8 H 0.274109 0.471755 -0.010148 0.010745 9 H -0.042386 -0.010148 0.611446 -0.042639 10 H -0.054325 0.010745 -0.042639 0.598784 Mulliken charges: 1 1 C -0.060828 2 C -0.186388 3 S -0.193357 4 H 0.098783 5 H 0.134685 6 H 0.145355 7 O -0.421190 8 H 0.260742 9 H 0.110052 10 H 0.112146 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161370 2 C 0.093652 3 S -0.094573 7 O -0.160449 APT charges: 1 1 C 0.440020 2 C 0.140455 3 S -0.147051 4 H 0.026247 5 H -0.013622 6 H -0.029706 7 O -0.598953 8 H 0.265356 9 H -0.050714 10 H -0.032033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357272 2 C 0.097128 3 S -0.120803 7 O -0.333597 Electronic spatial extent (au): = 444.4565 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2488 Y= 0.8291 Z= 0.0224 Tot= 0.8659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9746 YY= -29.6436 ZZ= -32.8897 XY= -3.2141 XZ= 1.9637 YZ= -0.4592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8053 YY= 4.5257 ZZ= 1.2796 XY= -3.2141 XZ= 1.9637 YZ= -0.4592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5842 YYY= -5.8438 ZZZ= 1.9125 XYY= -0.7279 XXY= 2.9231 XXZ= -1.6383 XZZ= -1.4744 YZZ= 0.0095 YYZ= 0.3594 XYZ= -3.6528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9206 YYYY= -123.2214 ZZZZ= -65.5462 XXXY= -19.1657 XXXZ= -1.0689 YYYX= 5.8910 YYYZ= -2.4415 ZZZX= 2.0936 ZZZY= -1.2863 XXYY= -86.7490 XXZZ= -79.0153 YYZZ= -33.8871 XXYZ= -0.6992 YYXZ= 1.9934 ZZXY= 0.3306 N-N= 1.670862484595D+02 E-N=-1.644050947980D+03 KE= 5.521112993215D+02 Exact polarizability: 58.106 -3.482 50.925 0.429 0.530 44.548 Approx polarizability: 76.383 -6.030 75.685 -1.714 -1.063 66.625 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738264 0.001495339 -0.000608237 2 6 -0.000457235 -0.000428903 0.000342993 3 16 0.000246396 0.000009615 -0.000372112 4 1 -0.000138490 0.000129689 0.000071794 5 1 0.000044252 -0.000112038 -0.000100484 6 1 -0.000183603 0.000166331 0.000003315 7 8 -0.000442842 -0.001549502 0.000696808 8 1 0.000051129 0.000005700 -0.000021965 9 1 0.000019506 0.000136371 -0.000044174 10 1 0.000122623 0.000147398 0.000032062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549502 RMS 0.000487598 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0092412141 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000023 0.000126 -0.000015 Rot= 1.000000 0.000040 0.000017 0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314771246 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28251557D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.23D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.79D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85494 -19.13139 -10.22921 -10.21283 -7.94131 Alpha occ. eigenvalues -- -5.90505 -5.90166 -5.89532 -1.03293 -0.80457 Alpha occ. eigenvalues -- -0.71223 -0.61792 -0.52521 -0.47284 -0.46427 Alpha occ. eigenvalues -- -0.42385 -0.38991 -0.36011 -0.33230 -0.29411 Alpha occ. eigenvalues -- -0.25493 Alpha virt. eigenvalues -- -0.01140 0.00033 0.01810 0.02816 0.03416 Alpha virt. eigenvalues -- 0.04042 0.06375 0.06831 0.07137 0.08735 Alpha virt. eigenvalues -- 0.09991 0.10386 0.12725 0.13989 0.15794 Alpha virt. eigenvalues -- 0.16365 0.16887 0.18912 0.20619 0.22145 Alpha virt. eigenvalues -- 0.24041 0.24801 0.25863 0.27502 0.29668 Alpha virt. eigenvalues -- 0.31045 0.31936 0.33471 0.35842 0.37011 Alpha virt. eigenvalues -- 0.40819 0.42191 0.43515 0.45174 0.49253 Alpha virt. eigenvalues -- 0.50486 0.53388 0.55276 0.58160 0.60559 Alpha virt. eigenvalues -- 0.63149 0.64224 0.66626 0.69516 0.70339 Alpha virt. eigenvalues -- 0.76169 0.78410 0.81859 0.85721 0.89455 Alpha virt. eigenvalues -- 0.94357 0.97418 1.01858 1.05539 1.06133 Alpha virt. eigenvalues -- 1.10694 1.16006 1.22399 1.24522 1.30313 Alpha virt. eigenvalues -- 1.31060 1.37247 1.43754 1.47485 1.51640 Alpha virt. eigenvalues -- 1.52213 1.60409 1.66668 1.69662 1.73473 Alpha virt. eigenvalues -- 1.74383 1.78119 1.80927 1.86405 1.92424 Alpha virt. eigenvalues -- 1.98525 2.02386 2.05954 2.11359 2.13342 Alpha virt. eigenvalues -- 2.16919 2.19910 2.22810 2.24802 2.26351 Alpha virt. eigenvalues -- 2.30517 2.31809 2.33537 2.39294 2.42921 Alpha virt. eigenvalues -- 2.46259 2.53128 2.61193 2.70598 2.72310 Alpha virt. eigenvalues -- 2.75074 2.77432 2.79709 2.95619 3.13616 Alpha virt. eigenvalues -- 3.21306 3.25007 3.29743 3.34538 3.38802 Alpha virt. eigenvalues -- 3.41861 3.46823 3.50933 3.53853 3.54949 Alpha virt. eigenvalues -- 3.74911 3.90310 4.18920 4.21327 4.39824 Alpha virt. eigenvalues -- 5.04210 5.38905 5.74428 6.87454 6.97249 Alpha virt. eigenvalues -- 7.02018 7.14795 7.31327 7.90543 17.32883 Alpha virt. eigenvalues -- 17.37591 17.55460 23.84481 23.92975 49.93426 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961680 0.209313 -0.003849 -0.024221 -0.058492 -0.022522 2 C 0.209313 5.162853 0.076615 0.012459 0.419730 0.396797 3 S -0.003849 0.076615 15.907789 0.284150 -0.034423 -0.039960 4 H -0.024221 0.012459 0.284150 0.634080 0.004514 -0.010741 5 H -0.058492 0.419730 -0.034423 0.004514 0.558493 -0.027764 6 H -0.022522 0.396797 -0.039960 -0.010741 -0.027764 0.564624 7 O 0.188348 0.006436 -0.029995 0.001115 0.007158 -0.005709 8 H -0.010268 -0.028565 0.031309 -0.000201 0.000397 0.000143 9 H 0.407126 -0.022378 -0.013806 0.000040 -0.004306 0.006784 10 H 0.413178 -0.046334 0.015261 -0.000216 -0.000029 -0.006944 7 8 9 10 1 C 0.188348 -0.010268 0.407126 0.413178 2 C 0.006436 -0.028565 -0.022378 -0.046334 3 S -0.029995 0.031309 -0.013806 0.015261 4 H 0.001115 -0.000201 0.000040 -0.000216 5 H 0.007158 0.000397 -0.004306 -0.000029 6 H -0.005709 0.000143 0.006784 -0.006944 7 O 8.076873 0.273835 -0.041754 -0.053550 8 H 0.273835 0.472126 -0.009969 0.010597 9 H -0.041754 -0.009969 0.609914 -0.042506 10 H -0.053550 0.010597 -0.042506 0.597963 Mulliken charges: 1 1 C -0.060293 2 C -0.186927 3 S -0.193091 4 H 0.099021 5 H 0.134722 6 H 0.145292 7 O -0.422757 8 H 0.260597 9 H 0.110856 10 H 0.112580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163143 2 C 0.093087 3 S -0.094070 7 O -0.162160 APT charges: 1 1 C 0.436247 2 C 0.141421 3 S -0.146951 4 H 0.026694 5 H -0.013935 6 H -0.029324 7 O -0.597524 8 H 0.264277 9 H -0.049413 10 H -0.031491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355342 2 C 0.098162 3 S -0.120257 7 O -0.333248 Electronic spatial extent (au): = 444.6021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2631 Y= 0.8514 Z= 0.0121 Tot= 0.8912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9950 YY= -29.6635 ZZ= -32.8688 XY= -3.2520 XZ= 1.9566 YZ= -0.4550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8192 YY= 4.5123 ZZ= 1.3070 XY= -3.2520 XZ= 1.9566 YZ= -0.4550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4556 YYY= -5.8219 ZZZ= 1.8904 XYY= -0.7187 XXY= 2.9926 XXZ= -1.6670 XZZ= -1.4712 YZZ= 0.0341 YYZ= 0.3572 XYZ= -3.6473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9578 YYYY= -123.5271 ZZZZ= -65.5314 XXXY= -19.3024 XXXZ= -1.0659 YYYX= 5.7939 YYYZ= -2.3781 ZZZX= 2.1560 ZZZY= -1.2454 XXYY= -86.8205 XXZZ= -78.9838 YYZZ= -33.8974 XXYZ= -0.6784 YYXZ= 1.9899 ZZXY= 0.2886 N-N= 1.670092412141D+02 E-N=-1.643894409014D+03 KE= 5.521043747928D+02 Exact polarizability: 58.109 -3.458 50.942 0.394 0.523 44.550 Approx polarizability: 76.405 -5.994 75.719 -1.807 -1.079 66.661 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000734634 -0.001468882 0.000595929 2 6 0.000459506 0.000431337 -0.000338965 3 16 -0.000245780 -0.000011311 0.000375293 4 1 0.000138165 -0.000127466 -0.000069384 5 1 -0.000044334 0.000110875 0.000100522 6 1 0.000182335 -0.000164378 -0.000007319 7 8 0.000435326 0.001519849 -0.000685941 8 1 -0.000051342 -0.000005437 0.000023829 9 1 -0.000017284 -0.000137329 0.000041668 10 1 -0.000121958 -0.000147259 -0.000035633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519849 RMS 0.000480370 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0378070245 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000055 -0.000112 0.000038 Rot= 1.000000 -0.000031 -0.000017 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314769551 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28442916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85476 -19.13140 -10.22921 -10.21274 -7.94113 Alpha occ. eigenvalues -- -5.90487 -5.90147 -5.89514 -1.03350 -0.80446 Alpha occ. eigenvalues -- -0.71214 -0.61825 -0.52571 -0.47275 -0.46446 Alpha occ. eigenvalues -- -0.42384 -0.39033 -0.35971 -0.33179 -0.29415 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01127 0.00036 0.01820 0.02819 0.03422 Alpha virt. eigenvalues -- 0.04041 0.06379 0.06836 0.07141 0.08740 Alpha virt. eigenvalues -- 0.09992 0.10394 0.12719 0.13978 0.15797 Alpha virt. eigenvalues -- 0.16376 0.16860 0.18930 0.20677 0.22194 Alpha virt. eigenvalues -- 0.24071 0.24788 0.25900 0.27494 0.29668 Alpha virt. eigenvalues -- 0.31027 0.31956 0.33490 0.35848 0.37014 Alpha virt. eigenvalues -- 0.40819 0.42184 0.43512 0.45178 0.49258 Alpha virt. eigenvalues -- 0.50508 0.53357 0.55291 0.58202 0.60596 Alpha virt. eigenvalues -- 0.63157 0.64283 0.66632 0.69540 0.70332 Alpha virt. eigenvalues -- 0.76230 0.78381 0.81967 0.85750 0.89519 Alpha virt. eigenvalues -- 0.94305 0.97399 1.01753 1.05506 1.06176 Alpha virt. eigenvalues -- 1.10718 1.15997 1.22413 1.24579 1.30330 Alpha virt. eigenvalues -- 1.31017 1.37254 1.43798 1.47477 1.51651 Alpha virt. eigenvalues -- 1.52244 1.60440 1.66719 1.69670 1.73388 Alpha virt. eigenvalues -- 1.74402 1.78283 1.80939 1.86421 1.92269 Alpha virt. eigenvalues -- 1.98519 2.02555 2.05991 2.11539 2.13443 Alpha virt. eigenvalues -- 2.16962 2.20019 2.22829 2.24768 2.26350 Alpha virt. eigenvalues -- 2.30533 2.31893 2.33565 2.39374 2.42945 Alpha virt. eigenvalues -- 2.46372 2.53264 2.61088 2.70476 2.72289 Alpha virt. eigenvalues -- 2.74995 2.77364 2.79761 2.95797 3.13624 Alpha virt. eigenvalues -- 3.21279 3.24943 3.29679 3.34506 3.39063 Alpha virt. eigenvalues -- 3.41801 3.46702 3.50987 3.53826 3.55009 Alpha virt. eigenvalues -- 3.74904 3.90240 4.18909 4.21323 4.39772 Alpha virt. eigenvalues -- 5.04203 5.38867 5.75009 6.87538 6.97117 Alpha virt. eigenvalues -- 7.02040 7.15096 7.31271 7.90530 17.32905 Alpha virt. eigenvalues -- 17.37608 17.55485 23.84456 23.93151 49.93423 Alpha virt. eigenvalues -- 189.06419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961438 0.207553 -0.003091 -0.024367 -0.058296 -0.022109 2 C 0.207553 5.165092 0.075806 0.012980 0.419731 0.396861 3 S -0.003091 0.075806 15.909004 0.283840 -0.034416 -0.040681 4 H -0.024367 0.012980 0.283840 0.634391 0.004491 -0.010830 5 H -0.058296 0.419731 -0.034416 0.004491 0.558125 -0.027725 6 H -0.022109 0.396861 -0.040681 -0.010830 -0.027725 0.564615 7 O 0.188488 0.006583 -0.029797 0.001084 0.007172 -0.005720 8 H -0.010027 -0.028771 0.031188 -0.000184 0.000393 0.000137 9 H 0.406312 -0.022104 -0.013833 0.000036 -0.004290 0.006798 10 H 0.413832 -0.046288 0.015169 -0.000213 -0.000011 -0.006877 7 8 9 10 1 C 0.188488 -0.010027 0.406312 0.413832 2 C 0.006583 -0.028771 -0.022104 -0.046288 3 S -0.029797 0.031188 -0.013833 0.015169 4 H 0.001084 -0.000184 0.000036 -0.000213 5 H 0.007172 0.000393 -0.004290 -0.000011 6 H -0.005720 0.000137 0.006798 -0.006877 7 O 8.076251 0.274396 -0.041757 -0.054226 8 H 0.274396 0.471558 -0.009908 0.010619 9 H -0.041757 -0.009908 0.610787 -0.042600 10 H -0.054226 0.010619 -0.042600 0.598044 Mulliken charges: 1 1 C -0.059732 2 C -0.187444 3 S -0.193189 4 H 0.098771 5 H 0.134826 6 H 0.145531 7 O -0.422474 8 H 0.260599 9 H 0.110560 10 H 0.112550 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163379 2 C 0.092914 3 S -0.094418 7 O -0.161875 APT charges: 1 1 C 0.438031 2 C 0.141066 3 S -0.147025 4 H 0.026284 5 H -0.013724 6 H -0.029478 7 O -0.598548 8 H 0.264659 9 H -0.049966 10 H -0.031299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356766 2 C 0.097864 3 S -0.120741 7 O -0.333889 Electronic spatial extent (au): = 444.5590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2521 Y= 0.8369 Z= 0.0191 Tot= 0.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9817 YY= -29.6383 ZZ= -32.8828 XY= -3.2235 XZ= 1.9675 YZ= -0.4707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8141 YY= 4.5293 ZZ= 1.2848 XY= -3.2235 XZ= 1.9675 YZ= -0.4707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5508 YYY= -5.8853 ZZZ= 1.9030 XYY= -0.7524 XXY= 2.9585 XXZ= -1.6436 XZZ= -1.4622 YZZ= 0.0335 YYZ= 0.3584 XYZ= -3.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9345 YYYY= -123.3186 ZZZZ= -65.5326 XXXY= -19.2779 XXXZ= -1.0507 YYYX= 5.9230 YYYZ= -2.3968 ZZZX= 2.1400 ZZZY= -1.2502 XXYY= -86.7564 XXZZ= -79.0295 YYZZ= -33.9001 XXYZ= -0.6898 YYXZ= 2.0025 ZZXY= 0.3095 N-N= 1.670378070245D+02 E-N=-1.643954396280D+03 KE= 5.521071165591D+02 Exact polarizability: 58.106 -3.472 50.945 0.410 0.506 44.547 Approx polarizability: 76.391 -6.028 75.716 -1.749 -1.116 66.636 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222191 -0.000795240 0.000190870 2 6 0.000656435 0.000136632 0.000427258 3 16 0.000055532 -0.000062694 -0.000283808 4 1 -0.000062665 0.000041133 0.000017719 5 1 -0.000032814 0.000031461 0.000019828 6 1 -0.000442618 0.000164658 0.000002595 7 8 -0.000237165 0.000212252 -0.000159942 8 1 0.000244031 0.000372328 -0.000230403 9 1 -0.000268924 -0.000388556 0.000004382 10 1 0.000310380 0.000288026 0.000011501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795240 RMS 0.000285786 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0573464128 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000055 0.000112 -0.000038 Rot= 1.000000 0.000031 0.000017 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314769550 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28352334D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85497 -19.13155 -10.22899 -10.21281 -7.94134 Alpha occ. eigenvalues -- -5.90508 -5.90169 -5.89535 -1.03430 -0.80428 Alpha occ. eigenvalues -- -0.71196 -0.61804 -0.52543 -0.47302 -0.46449 Alpha occ. eigenvalues -- -0.42407 -0.39015 -0.36022 -0.33216 -0.29405 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01136 0.00043 0.01816 0.02813 0.03424 Alpha virt. eigenvalues -- 0.04037 0.06388 0.06829 0.07139 0.08743 Alpha virt. eigenvalues -- 0.09993 0.10382 0.12724 0.13992 0.15795 Alpha virt. eigenvalues -- 0.16356 0.16888 0.18917 0.20708 0.22148 Alpha virt. eigenvalues -- 0.24033 0.24815 0.25856 0.27524 0.29660 Alpha virt. eigenvalues -- 0.31032 0.31934 0.33467 0.35839 0.37024 Alpha virt. eigenvalues -- 0.40813 0.42205 0.43532 0.45167 0.49271 Alpha virt. eigenvalues -- 0.50500 0.53435 0.55256 0.58172 0.60545 Alpha virt. eigenvalues -- 0.63182 0.64214 0.66658 0.69505 0.70323 Alpha virt. eigenvalues -- 0.76169 0.78395 0.81819 0.85711 0.89431 Alpha virt. eigenvalues -- 0.94329 0.97431 1.01895 1.05513 1.06108 Alpha virt. eigenvalues -- 1.10671 1.15962 1.22401 1.24486 1.30268 Alpha virt. eigenvalues -- 1.31131 1.37304 1.43814 1.47476 1.51585 Alpha virt. eigenvalues -- 1.52246 1.60364 1.66632 1.69762 1.73497 Alpha virt. eigenvalues -- 1.74448 1.78043 1.80988 1.86426 1.92560 Alpha virt. eigenvalues -- 1.98521 2.02365 2.06020 2.11328 2.13361 Alpha virt. eigenvalues -- 2.17167 2.19934 2.22843 2.24831 2.26386 Alpha virt. eigenvalues -- 2.30503 2.31792 2.33583 2.39380 2.42976 Alpha virt. eigenvalues -- 2.46325 2.52975 2.61331 2.70677 2.72378 Alpha virt. eigenvalues -- 2.75060 2.77533 2.79645 2.95587 3.13514 Alpha virt. eigenvalues -- 3.21449 3.24957 3.29900 3.34503 3.38908 Alpha virt. eigenvalues -- 3.41946 3.46876 3.50968 3.53799 3.55004 Alpha virt. eigenvalues -- 3.74889 3.90344 4.18945 4.21314 4.39361 Alpha virt. eigenvalues -- 5.04246 5.39395 5.74838 6.87455 6.97360 Alpha virt. eigenvalues -- 7.02163 7.14790 7.31279 7.90560 17.32878 Alpha virt. eigenvalues -- 17.37580 17.55455 23.84402 23.93225 49.93412 Alpha virt. eigenvalues -- 189.06460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958756 0.211970 -0.003676 -0.024135 -0.057983 -0.022539 2 C 0.211970 5.161006 0.076050 0.012706 0.419535 0.396584 3 S -0.003676 0.076050 15.908104 0.283818 -0.034322 -0.039721 4 H -0.024135 0.012706 0.283818 0.634089 0.004492 -0.010738 5 H -0.057983 0.419535 -0.034322 0.004492 0.558250 -0.027801 6 H -0.022539 0.396584 -0.039721 -0.010738 -0.027801 0.564799 7 O 0.188040 0.006253 -0.030183 0.001123 0.007081 -0.005693 8 H -0.010410 -0.028721 0.031660 -0.000211 0.000403 0.000152 9 H 0.408439 -0.022968 -0.013843 0.000041 -0.004219 0.006767 10 H 0.412941 -0.046553 0.015363 -0.000216 -0.000017 -0.006930 7 8 9 10 1 C 0.188040 -0.010410 0.408439 0.412941 2 C 0.006253 -0.028721 -0.022968 -0.046553 3 S -0.030183 0.031660 -0.013843 0.015363 4 H 0.001123 -0.000211 0.000041 -0.000216 5 H 0.007081 0.000403 -0.004219 -0.000017 6 H -0.005693 0.000152 0.006767 -0.006930 7 O 8.077359 0.273545 -0.042383 -0.053650 8 H 0.273545 0.472324 -0.010210 0.010723 9 H -0.042383 -0.010210 0.610566 -0.042543 10 H -0.053650 0.010723 -0.042543 0.598703 Mulliken charges: 1 1 C -0.061403 2 C -0.185862 3 S -0.193251 4 H 0.099032 5 H 0.134580 6 H 0.145119 7 O -0.421494 8 H 0.260746 9 H 0.110353 10 H 0.112180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161129 2 C 0.093837 3 S -0.094219 7 O -0.160748 APT charges: 1 1 C 0.438213 2 C 0.140817 3 S -0.146976 4 H 0.026657 5 H -0.013832 6 H -0.029549 7 O -0.597927 8 H 0.264976 9 H -0.050157 10 H -0.032222 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355834 2 C 0.097436 3 S -0.120320 7 O -0.332951 Electronic spatial extent (au): = 444.4999 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2598 Y= 0.8436 Z= 0.0154 Tot= 0.8828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9879 YY= -29.6688 ZZ= -32.8758 XY= -3.2425 XZ= 1.9527 YZ= -0.4436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8104 YY= 4.5087 ZZ= 1.3017 XY= -3.2425 XZ= 1.9527 YZ= -0.4436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4888 YYY= -5.7807 ZZZ= 1.8998 XYY= -0.6941 XXY= 2.9570 XXZ= -1.6615 XZZ= -1.4832 YZZ= 0.0099 YYZ= 0.3583 XYZ= -3.6604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9443 YYYY= -123.4297 ZZZZ= -65.5458 XXXY= -19.1895 XXXZ= -1.0842 YYYX= 5.7627 YYYZ= -2.4233 ZZZX= 2.1095 ZZZY= -1.2817 XXYY= -86.8132 XXZZ= -78.9698 YYZZ= -33.8846 XXYZ= -0.6877 YYXZ= 1.9806 ZZXY= 0.3097 N-N= 1.670573464128D+02 E-N=-1.643990193798D+03 KE= 5.521084212990D+02 Exact polarizability: 58.111 -3.468 50.923 0.413 0.547 44.551 Approx polarizability: 76.399 -5.996 75.687 -1.772 -1.024 66.651 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212904 0.000807268 -0.000198780 2 6 -0.000654314 -0.000133932 -0.000413859 3 16 -0.000054608 0.000061730 0.000285838 4 1 0.000062020 -0.000039889 -0.000014496 5 1 0.000032796 -0.000032090 -0.000021077 6 1 0.000441250 -0.000163686 -0.000013661 7 8 0.000249469 -0.000229890 0.000156579 8 1 -0.000255576 -0.000363840 0.000239180 9 1 0.000269746 0.000388897 -0.000001009 10 1 -0.000303689 -0.000294568 -0.000018715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807268 RMS 0.000286944 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0711984596 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000012 -0.000107 0.000041 Rot= 1.000000 0.000043 0.000026 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314768708 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.27918296D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 5.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85485 -19.13145 -10.22899 -10.21270 -7.94122 Alpha occ. eigenvalues -- -5.90497 -5.90157 -5.89523 -1.03405 -0.80444 Alpha occ. eigenvalues -- -0.71206 -0.61822 -0.52565 -0.47347 -0.46449 Alpha occ. eigenvalues -- -0.42371 -0.38979 -0.35990 -0.33222 -0.29408 Alpha occ. eigenvalues -- -0.25485 Alpha virt. eigenvalues -- -0.01137 0.00036 0.01821 0.02817 0.03424 Alpha virt. eigenvalues -- 0.04036 0.06376 0.06836 0.07140 0.08740 Alpha virt. eigenvalues -- 0.09997 0.10396 0.12737 0.14003 0.15788 Alpha virt. eigenvalues -- 0.16367 0.16879 0.18939 0.20705 0.22187 Alpha virt. eigenvalues -- 0.24057 0.24782 0.25890 0.27524 0.29673 Alpha virt. eigenvalues -- 0.31030 0.31937 0.33477 0.35869 0.37018 Alpha virt. eigenvalues -- 0.40824 0.42191 0.43537 0.45165 0.49264 Alpha virt. eigenvalues -- 0.50524 0.53379 0.55278 0.58224 0.60588 Alpha virt. eigenvalues -- 0.63178 0.64281 0.66630 0.69513 0.70332 Alpha virt. eigenvalues -- 0.76187 0.78385 0.81979 0.85748 0.89508 Alpha virt. eigenvalues -- 0.94255 0.97391 1.01765 1.05573 1.06119 Alpha virt. eigenvalues -- 1.10703 1.16043 1.22423 1.24564 1.30302 Alpha virt. eigenvalues -- 1.31109 1.37274 1.43822 1.47498 1.51640 Alpha virt. eigenvalues -- 1.52265 1.60469 1.66557 1.69856 1.73421 Alpha virt. eigenvalues -- 1.74445 1.78239 1.80983 1.86410 1.92414 Alpha virt. eigenvalues -- 1.98529 2.02444 2.06153 2.11513 2.13467 Alpha virt. eigenvalues -- 2.17092 2.19963 2.22837 2.24788 2.26334 Alpha virt. eigenvalues -- 2.30526 2.31862 2.33565 2.39408 2.43023 Alpha virt. eigenvalues -- 2.46406 2.53130 2.61233 2.70562 2.72224 Alpha virt. eigenvalues -- 2.75003 2.77519 2.79732 2.95802 3.13762 Alpha virt. eigenvalues -- 3.21264 3.25109 3.29720 3.34395 3.38972 Alpha virt. eigenvalues -- 3.41840 3.46772 3.51009 3.53838 3.55046 Alpha virt. eigenvalues -- 3.74938 3.90278 4.18928 4.21397 4.39797 Alpha virt. eigenvalues -- 5.04237 5.39117 5.75113 6.87523 6.97216 Alpha virt. eigenvalues -- 7.02112 7.15047 7.31275 7.90547 17.32893 Alpha virt. eigenvalues -- 17.37602 17.55463 23.84476 23.93272 49.93417 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958429 0.209098 -0.002345 -0.024364 -0.057362 -0.022755 2 C 0.209098 5.165123 0.074912 0.012898 0.419267 0.396539 3 S -0.002345 0.074912 15.909142 0.283855 -0.034990 -0.039903 4 H -0.024364 0.012898 0.283855 0.634261 0.004530 -0.010797 5 H -0.057362 0.419267 -0.034990 0.004530 0.558110 -0.027652 6 H -0.022755 0.396539 -0.039903 -0.010797 -0.027652 0.564910 7 O 0.188715 0.006313 -0.030026 0.001113 0.007106 -0.005640 8 H -0.009998 -0.028871 0.031353 -0.000184 0.000399 0.000141 9 H 0.407513 -0.022716 -0.013918 0.000037 -0.004255 0.006846 10 H 0.413797 -0.046476 0.015231 -0.000215 -0.000009 -0.006921 7 8 9 10 1 C 0.188715 -0.009998 0.407513 0.413797 2 C 0.006313 -0.028871 -0.022716 -0.046476 3 S -0.030026 0.031353 -0.013918 0.015231 4 H 0.001113 -0.000184 0.000037 -0.000215 5 H 0.007106 0.000399 -0.004255 -0.000009 6 H -0.005640 0.000141 0.006846 -0.006921 7 O 8.076912 0.274061 -0.042296 -0.054202 8 H 0.274061 0.471818 -0.010097 0.010679 9 H -0.042296 -0.010097 0.611268 -0.042540 10 H -0.054202 0.010679 -0.042540 0.598284 Mulliken charges: 1 1 C -0.060727 2 C -0.186087 3 S -0.193311 4 H 0.098865 5 H 0.134855 6 H 0.145231 7 O -0.422058 8 H 0.260699 9 H 0.110159 10 H 0.112372 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161804 2 C 0.094000 3 S -0.094446 7 O -0.161359 APT charges: 1 1 C 0.438372 2 C 0.140812 3 S -0.147000 4 H 0.026436 5 H -0.013539 6 H -0.029680 7 O -0.598362 8 H 0.264852 9 H -0.050356 10 H -0.031534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356481 2 C 0.097593 3 S -0.120564 7 O -0.333510 Electronic spatial extent (au): = 444.4658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2563 Y= 0.8370 Z= 0.0181 Tot= 0.8756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9696 YY= -29.6545 ZZ= -32.8862 XY= -3.2149 XZ= 1.9454 YZ= -0.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7995 YY= 4.5156 ZZ= 1.2839 XY= -3.2149 XZ= 1.9454 YZ= -0.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5268 YYY= -5.8522 ZZZ= 1.8983 XYY= -0.7225 XXY= 2.9689 XXZ= -1.6609 XZZ= -1.4712 YZZ= 0.0174 YYZ= 0.3574 XYZ= -3.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8435 YYYY= -123.3161 ZZZZ= -65.5347 XXXY= -19.2525 XXXZ= -1.0489 YYYX= 5.9137 YYYZ= -2.4100 ZZZX= 2.1279 ZZZY= -1.2746 XXYY= -86.7410 XXZZ= -79.0068 YYZZ= -33.8834 XXYZ= -0.6854 YYXZ= 1.9904 ZZXY= 0.2976 N-N= 1.670711984596D+02 E-N=-1.644021555188D+03 KE= 5.521105305785D+02 Exact polarizability: 58.110 -3.459 50.908 0.389 0.537 44.546 Approx polarizability: 76.416 -5.994 75.658 -1.812 -1.051 66.644 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308187 0.000035999 -0.001162410 2 6 0.000591718 0.000040968 0.000504235 3 16 -0.000239585 -0.000218772 0.000366976 4 1 0.000130799 -0.000130807 -0.000067605 5 1 -0.000746700 0.000197287 -0.000060959 6 1 0.000455476 -0.000008556 0.000057629 7 8 -0.000103369 -0.000377207 0.000491939 8 1 0.000098087 0.000126965 -0.000081349 9 1 -0.000077124 0.000155179 -0.000102538 10 1 0.000198885 0.000178943 0.000054081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162410 RMS 0.000350508 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0239864848 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000012 0.000107 -0.000041 Rot= 1.000000 -0.000043 -0.000026 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314768689 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28769082D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.89D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.17D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85488 -19.13150 -10.22921 -10.21285 -7.94125 Alpha occ. eigenvalues -- -5.90499 -5.90159 -5.89526 -1.03376 -0.80431 Alpha occ. eigenvalues -- -0.71203 -0.61806 -0.52549 -0.47230 -0.46448 Alpha occ. eigenvalues -- -0.42421 -0.39068 -0.36004 -0.33175 -0.29412 Alpha occ. eigenvalues -- -0.25480 Alpha virt. eigenvalues -- -0.01125 0.00042 0.01815 0.02815 0.03422 Alpha virt. eigenvalues -- 0.04042 0.06392 0.06830 0.07140 0.08743 Alpha virt. eigenvalues -- 0.09989 0.10380 0.12705 0.13967 0.15804 Alpha virt. eigenvalues -- 0.16365 0.16869 0.18909 0.20680 0.22155 Alpha virt. eigenvalues -- 0.24044 0.24821 0.25869 0.27494 0.29655 Alpha virt. eigenvalues -- 0.31030 0.31952 0.33480 0.35818 0.37018 Alpha virt. eigenvalues -- 0.40808 0.42198 0.43506 0.45181 0.49265 Alpha virt. eigenvalues -- 0.50484 0.53415 0.55270 0.58150 0.60552 Alpha virt. eigenvalues -- 0.63165 0.64214 0.66658 0.69530 0.70320 Alpha virt. eigenvalues -- 0.76212 0.78391 0.81807 0.85709 0.89443 Alpha virt. eigenvalues -- 0.94381 0.97439 1.01884 1.05446 1.06164 Alpha virt. eigenvalues -- 1.10686 1.15918 1.22391 1.24500 1.30291 Alpha virt. eigenvalues -- 1.31042 1.37284 1.43789 1.47454 1.51594 Alpha virt. eigenvalues -- 1.52227 1.60335 1.66800 1.69570 1.73467 Alpha virt. eigenvalues -- 1.74401 1.78091 1.80939 1.86436 1.92415 Alpha virt. eigenvalues -- 1.98507 2.02486 2.05857 2.11353 2.13338 Alpha virt. eigenvalues -- 2.17030 2.19988 2.22835 2.24809 2.26398 Alpha virt. eigenvalues -- 2.30516 2.31820 2.33583 2.39344 2.42898 Alpha virt. eigenvalues -- 2.46287 2.53126 2.61173 2.70595 2.72435 Alpha virt. eigenvalues -- 2.75053 2.77388 2.79672 2.95582 3.13376 Alpha virt. eigenvalues -- 3.21459 3.24782 3.29863 3.34620 3.39005 Alpha virt. eigenvalues -- 3.41904 3.46803 3.50947 3.53788 3.54967 Alpha virt. eigenvalues -- 3.74857 3.90307 4.18922 4.21243 4.39337 Alpha virt. eigenvalues -- 5.04212 5.39144 5.74740 6.87471 6.97263 Alpha virt. eigenvalues -- 7.02091 7.14839 7.31276 7.90542 17.32890 Alpha virt. eigenvalues -- 17.37586 17.55477 23.84379 23.93103 49.93419 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961745 0.210415 -0.004425 -0.024140 -0.058917 -0.021894 2 C 0.210415 5.161025 0.076945 0.012794 0.419977 0.396907 3 S -0.004425 0.076945 15.907977 0.283797 -0.033753 -0.040498 4 H -0.024140 0.012794 0.283797 0.634221 0.004453 -0.010771 5 H -0.058917 0.419977 -0.033753 0.004453 0.558282 -0.027873 6 H -0.021894 0.396907 -0.040498 -0.010771 -0.027873 0.564506 7 O 0.187808 0.006531 -0.029949 0.001093 0.007147 -0.005772 8 H -0.010433 -0.028624 0.031493 -0.000211 0.000398 0.000147 9 H 0.407232 -0.022351 -0.013760 0.000040 -0.004254 0.006720 10 H 0.412989 -0.046374 0.015301 -0.000214 -0.000018 -0.006886 7 8 9 10 1 C 0.187808 -0.010433 0.407232 0.412989 2 C 0.006531 -0.028624 -0.022351 -0.046374 3 S -0.029949 0.031493 -0.013760 0.015301 4 H 0.001093 -0.000211 0.000040 -0.000214 5 H 0.007147 0.000398 -0.004254 -0.000018 6 H -0.005772 0.000147 0.006720 -0.006886 7 O 8.076681 0.273884 -0.041844 -0.053671 8 H 0.273884 0.472061 -0.010018 0.010663 9 H -0.041844 -0.010018 0.610086 -0.042604 10 H -0.053671 0.010663 -0.042604 0.598456 Mulliken charges: 1 1 C -0.060380 2 C -0.187244 3 S -0.193128 4 H 0.098939 5 H 0.134557 6 H 0.145413 7 O -0.421909 8 H 0.260640 9 H 0.110754 10 H 0.112359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162732 2 C 0.092726 3 S -0.094189 7 O -0.161269 APT charges: 1 1 C 0.437870 2 C 0.141059 3 S -0.147004 4 H 0.026505 5 H -0.014007 6 H -0.029347 7 O -0.598108 8 H 0.264780 9 H -0.049764 10 H -0.031983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356123 2 C 0.097704 3 S -0.120500 7 O -0.333328 Electronic spatial extent (au): = 444.5932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2556 Y= 0.8434 Z= 0.0164 Tot= 0.8815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9999 YY= -29.6528 ZZ= -32.8723 XY= -3.2512 XZ= 1.9749 YZ= -0.4588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8249 YY= 4.5222 ZZ= 1.3027 XY= -3.2512 XZ= 1.9749 YZ= -0.4588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5127 YYY= -5.8145 ZZZ= 1.9045 XYY= -0.7242 XXY= 2.9471 XXZ= -1.6443 XZZ= -1.4743 YZZ= 0.0261 YYZ= 0.3592 XYZ= -3.6420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0356 YYYY= -123.4350 ZZZZ= -65.5430 XXXY= -19.2155 XXXZ= -1.0858 YYYX= 5.7709 YYYZ= -2.4096 ZZZX= 2.1219 ZZZY= -1.2572 XXYY= -86.8284 XXZZ= -78.9923 YYZZ= -33.9014 XXYZ= -0.6922 YYXZ= 1.9930 ZZXY= 0.3216 N-N= 1.670239864848D+02 E-N=-1.643923093905D+03 KE= 5.521050196520D+02 Exact polarizability: 58.105 -3.482 50.959 0.434 0.516 44.552 Approx polarizability: 76.373 -6.031 75.746 -1.708 -1.090 66.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301223 -0.000035488 0.001157554 2 6 -0.000583977 -0.000016258 -0.000505361 3 16 0.000241356 0.000214786 -0.000365202 4 1 -0.000131322 0.000132250 0.000070684 5 1 0.000740250 -0.000215582 0.000069712 6 1 -0.000455320 0.000011341 -0.000062395 7 8 0.000103267 0.000373958 -0.000491833 8 1 -0.000098308 -0.000126338 0.000083662 9 1 0.000078614 -0.000156860 0.000101419 10 1 -0.000195783 -0.000181810 -0.000058238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157554 RMS 0.000349172 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0536791687 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000267 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000027 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314767393 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28328334D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.81D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.25D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.73D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.73D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85465 -19.13167 -10.22921 -10.21286 -7.94102 Alpha occ. eigenvalues -- -5.90476 -5.90137 -5.89504 -1.03418 -0.80438 Alpha occ. eigenvalues -- -0.71200 -0.61811 -0.52569 -0.47314 -0.46440 Alpha occ. eigenvalues -- -0.42457 -0.38995 -0.36013 -0.33173 -0.29430 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01133 0.00042 0.01819 0.02812 0.03422 Alpha virt. eigenvalues -- 0.04038 0.06379 0.06830 0.07139 0.08729 Alpha virt. eigenvalues -- 0.09993 0.10393 0.12713 0.14011 0.15773 Alpha virt. eigenvalues -- 0.16371 0.16880 0.18915 0.20702 0.22215 Alpha virt. eigenvalues -- 0.24042 0.24788 0.25890 0.27519 0.29678 Alpha virt. eigenvalues -- 0.31014 0.31956 0.33478 0.35855 0.37029 Alpha virt. eigenvalues -- 0.40831 0.42195 0.43509 0.45179 0.49267 Alpha virt. eigenvalues -- 0.50473 0.53381 0.55260 0.58187 0.60552 Alpha virt. eigenvalues -- 0.63180 0.64203 0.66642 0.69522 0.70360 Alpha virt. eigenvalues -- 0.76169 0.78429 0.82062 0.85685 0.89469 Alpha virt. eigenvalues -- 0.94163 0.97433 1.01843 1.05495 1.06175 Alpha virt. eigenvalues -- 1.10738 1.15991 1.22395 1.24466 1.30324 Alpha virt. eigenvalues -- 1.31043 1.37289 1.43816 1.47484 1.51622 Alpha virt. eigenvalues -- 1.52256 1.60453 1.66793 1.69731 1.73469 Alpha virt. eigenvalues -- 1.74425 1.78132 1.80883 1.86437 1.92435 Alpha virt. eigenvalues -- 1.98507 2.02618 2.06073 2.11472 2.13392 Alpha virt. eigenvalues -- 2.17121 2.20046 2.22821 2.24784 2.26363 Alpha virt. eigenvalues -- 2.30578 2.31969 2.33593 2.39418 2.43045 Alpha virt. eigenvalues -- 2.46387 2.53094 2.61233 2.70588 2.72199 Alpha virt. eigenvalues -- 2.75112 2.77499 2.79821 2.95655 3.13486 Alpha virt. eigenvalues -- 3.21284 3.24858 3.29755 3.34413 3.38787 Alpha virt. eigenvalues -- 3.41959 3.46657 3.50976 3.53833 3.54982 Alpha virt. eigenvalues -- 3.74962 3.90352 4.18910 4.21230 4.39718 Alpha virt. eigenvalues -- 5.04217 5.39268 5.74855 6.87470 6.97292 Alpha virt. eigenvalues -- 7.02119 7.14856 7.31255 7.90494 17.32916 Alpha virt. eigenvalues -- 17.37622 17.55499 23.84449 23.93210 49.93410 Alpha virt. eigenvalues -- 189.06390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959673 0.209853 -0.003565 -0.024379 -0.057888 -0.021341 2 C 0.209853 5.162836 0.075983 0.013064 0.419708 0.396524 3 S -0.003565 0.075983 15.910308 0.283733 -0.034814 -0.040690 4 H -0.024379 0.013064 0.283733 0.634396 0.004513 -0.010842 5 H -0.057888 0.419708 -0.034814 0.004513 0.557910 -0.027689 6 H -0.021341 0.396524 -0.040690 -0.010842 -0.027689 0.564147 7 O 0.188410 0.006613 -0.030233 0.001096 0.007098 -0.005764 8 H -0.010340 -0.028657 0.031534 -0.000196 0.000401 0.000145 9 H 0.408040 -0.022770 -0.013890 0.000040 -0.004199 0.006721 10 H 0.412840 -0.046471 0.015334 -0.000217 -0.000028 -0.006930 7 8 9 10 1 C 0.188410 -0.010340 0.408040 0.412840 2 C 0.006613 -0.028657 -0.022770 -0.046471 3 S -0.030233 0.031534 -0.013890 0.015334 4 H 0.001096 -0.000196 0.000040 -0.000217 5 H 0.007098 0.000401 -0.004199 -0.000028 6 H -0.005764 0.000145 0.006721 -0.006930 7 O 8.076373 0.273727 -0.042122 -0.053789 8 H 0.273727 0.472104 -0.010068 0.010705 9 H -0.042122 -0.010068 0.610153 -0.042541 10 H -0.053789 0.010705 -0.042541 0.598784 Mulliken charges: 1 1 C -0.061302 2 C -0.186683 3 S -0.193700 4 H 0.098792 5 H 0.134987 6 H 0.145720 7 O -0.421408 8 H 0.260646 9 H 0.110636 10 H 0.112314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161647 2 C 0.094024 3 S -0.094909 7 O -0.160762 APT charges: 1 1 C 0.437412 2 C 0.141919 3 S -0.148930 4 H 0.026284 5 H -0.013557 6 H -0.029195 7 O -0.597406 8 H 0.264899 9 H -0.049468 10 H -0.031960 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355985 2 C 0.099168 3 S -0.122646 7 O -0.332506 Electronic spatial extent (au): = 444.4928 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2528 Y= 0.8468 Z= 0.0172 Tot= 0.8839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9974 YY= -29.6678 ZZ= -32.8687 XY= -3.2170 XZ= 1.9712 YZ= -0.4552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8194 YY= 4.5102 ZZ= 1.3092 XY= -3.2170 XZ= 1.9712 YZ= -0.4552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5547 YYY= -5.8030 ZZZ= 1.9048 XYY= -0.7108 XXY= 2.9695 XXZ= -1.6541 XZZ= -1.4861 YZZ= 0.0284 YYZ= 0.3557 XYZ= -3.6460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0177 YYYY= -123.4240 ZZZZ= -65.5182 XXXY= -19.1889 XXXZ= -1.0796 YYYX= 5.8396 YYYZ= -2.4137 ZZZX= 2.1511 ZZZY= -1.2736 XXYY= -86.7920 XXZZ= -78.9817 YYZZ= -33.8891 XXYZ= -0.6953 YYXZ= 1.9903 ZZXY= 0.3212 N-N= 1.670536791687D+02 E-N=-1.643985286575D+03 KE= 5.521090880135D+02 Exact polarizability: 58.134 -3.472 50.933 0.420 0.536 44.543 Approx polarizability: 76.464 -6.024 75.716 -1.752 -1.052 66.642 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435457 0.000806588 0.000498912 2 6 0.001647605 -0.000602939 -0.000261319 3 16 -0.000011465 -0.000211930 -0.000056171 4 1 0.000044014 -0.000038181 -0.000020609 5 1 -0.000558222 0.000179909 0.000029674 6 1 -0.000673401 0.000209246 -0.000081844 7 8 0.000281586 0.000018739 -0.000173114 8 1 -0.000138890 -0.000212588 0.000146968 9 1 0.000191996 0.000052061 0.000047576 10 1 -0.000347766 -0.000200905 -0.000130072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647605 RMS 0.000430199 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0414747819 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000267 -0.000000 -0.000000 Rot= 1.000000 0.000038 0.000027 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314767416 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 0.28442282D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.76D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.18D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.93D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.65D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85509 -19.13128 -10.22899 -10.21269 -7.94145 Alpha occ. eigenvalues -- -5.90520 -5.90179 -5.89546 -1.03362 -0.80437 Alpha occ. eigenvalues -- -0.71210 -0.61817 -0.52545 -0.47263 -0.46456 Alpha occ. eigenvalues -- -0.42334 -0.39052 -0.35981 -0.33222 -0.29390 Alpha occ. eigenvalues -- -0.25487 Alpha virt. eigenvalues -- -0.01130 0.00036 0.01817 0.02820 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06388 0.06835 0.07142 0.08754 Alpha virt. eigenvalues -- 0.09992 0.10383 0.12729 0.13960 0.15818 Alpha virt. eigenvalues -- 0.16362 0.16867 0.18933 0.20684 0.22127 Alpha virt. eigenvalues -- 0.24061 0.24815 0.25866 0.27500 0.29649 Alpha virt. eigenvalues -- 0.31045 0.31934 0.33479 0.35832 0.37008 Alpha virt. eigenvalues -- 0.40800 0.42194 0.43534 0.45167 0.49262 Alpha virt. eigenvalues -- 0.50534 0.53411 0.55289 0.58186 0.60589 Alpha virt. eigenvalues -- 0.63162 0.64293 0.66647 0.69523 0.70294 Alpha virt. eigenvalues -- 0.76226 0.78347 0.81724 0.85774 0.89481 Alpha virt. eigenvalues -- 0.94471 0.97397 1.01807 1.05524 1.06109 Alpha virt. eigenvalues -- 1.10652 1.15969 1.22418 1.24598 1.30268 Alpha virt. eigenvalues -- 1.31109 1.37269 1.43794 1.47469 1.51616 Alpha virt. eigenvalues -- 1.52231 1.60351 1.66561 1.69705 1.73416 Alpha virt. eigenvalues -- 1.74421 1.78204 1.81033 1.86408 1.92392 Alpha virt. eigenvalues -- 1.98534 2.02293 2.05938 2.11388 2.13423 Alpha virt. eigenvalues -- 2.17001 2.19903 2.22852 2.24815 2.26372 Alpha virt. eigenvalues -- 2.30450 2.31725 2.33557 2.39333 2.42876 Alpha virt. eigenvalues -- 2.46299 2.53169 2.61173 2.70566 2.72466 Alpha virt. eigenvalues -- 2.74945 2.77402 2.79582 2.95728 3.13647 Alpha virt. eigenvalues -- 3.21441 3.25048 3.29824 3.34601 3.39183 Alpha virt. eigenvalues -- 3.41789 3.46921 3.50978 3.53796 3.55033 Alpha virt. eigenvalues -- 3.74833 3.90234 4.18933 4.21412 4.39416 Alpha virt. eigenvalues -- 5.04232 5.38994 5.74996 6.87523 6.97187 Alpha virt. eigenvalues -- 7.02085 7.15030 7.31297 7.90596 17.32867 Alpha virt. eigenvalues -- 17.37566 17.55441 23.84406 23.93165 49.93426 Alpha virt. eigenvalues -- 189.06490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960530 0.209648 -0.003197 -0.024124 -0.058387 -0.023307 2 C 0.209648 5.163316 0.075866 0.012622 0.419546 0.396919 3 S -0.003197 0.075866 15.906809 0.283923 -0.033926 -0.039710 4 H -0.024124 0.012622 0.283923 0.634086 0.004469 -0.010726 5 H -0.058387 0.419546 -0.033926 0.004469 0.558468 -0.027838 6 H -0.023307 0.396919 -0.039710 -0.010726 -0.027838 0.565261 7 O 0.188117 0.006232 -0.029745 0.001112 0.007156 -0.005649 8 H -0.010094 -0.028834 0.031311 -0.000199 0.000395 0.000143 9 H 0.406698 -0.022292 -0.013788 0.000037 -0.004311 0.006844 10 H 0.413937 -0.046375 0.015198 -0.000212 -0.000000 -0.006877 7 8 9 10 1 C 0.188117 -0.010094 0.406698 0.413937 2 C 0.006232 -0.028834 -0.022292 -0.046375 3 S -0.029745 0.031311 -0.013788 0.015198 4 H 0.001112 -0.000199 0.000037 -0.000212 5 H 0.007156 0.000395 -0.004311 -0.000000 6 H -0.005649 0.000143 0.006844 -0.006877 7 O 8.077222 0.274219 -0.042016 -0.054083 8 H 0.274219 0.471774 -0.010047 0.010637 9 H -0.042016 -0.010047 0.611198 -0.042603 10 H -0.054083 0.010637 -0.042603 0.597957 Mulliken charges: 1 1 C -0.059820 2 C -0.186648 3 S -0.192742 4 H 0.099012 5 H 0.134429 6 H 0.144939 7 O -0.422565 8 H 0.260695 9 H 0.110279 10 H 0.112422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162880 2 C 0.092720 3 S -0.093730 7 O -0.161870 APT charges: 1 1 C 0.438817 2 C 0.139950 3 S -0.145073 4 H 0.026655 5 H -0.013991 6 H -0.029820 7 O -0.599064 8 H 0.264733 9 H -0.050652 10 H -0.031556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356610 2 C 0.096140 3 S -0.118418 7 O -0.334332 Electronic spatial extent (au): = 444.5662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2591 Y= 0.8337 Z= 0.0173 Tot= 0.8732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9722 YY= -29.6395 ZZ= -32.8899 XY= -3.2491 XZ= 1.9491 YZ= -0.4590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8050 YY= 4.5277 ZZ= 1.2773 XY= -3.2491 XZ= 1.9491 YZ= -0.4590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4850 YYY= -5.8635 ZZZ= 1.8977 XYY= -0.7359 XXY= 2.9464 XXZ= -1.6511 XZZ= -1.4594 YZZ= 0.0149 YYZ= 0.3608 XYZ= -3.6541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8614 YYYY= -123.3263 ZZZZ= -65.5602 XXXY= -19.2790 XXXZ= -1.0550 YYYX= 5.8453 YYYZ= -2.4062 ZZZX= 2.0987 ZZZY= -1.2586 XXYY= -86.7776 XXZZ= -79.0174 YYZZ= -33.8959 XXYZ= -0.6823 YYXZ= 1.9929 ZZXY= 0.2980 N-N= 1.670414747819D+02 E-N=-1.643959271982D+03 KE= 5.521064365586D+02 Exact polarizability: 58.083 -3.468 50.935 0.403 0.517 44.556 Approx polarizability: 76.327 -6.001 75.688 -1.769 -1.089 66.645 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429394 -0.000805170 -0.000502110 2 6 -0.001644658 0.000623958 0.000278964 3 16 0.000014422 0.000208609 0.000057558 4 1 -0.000044506 0.000039226 0.000023930 5 1 0.000554946 -0.000192497 -0.000026786 6 1 0.000673561 -0.000210033 0.000063353 7 8 -0.000279434 -0.000021133 0.000171724 8 1 0.000137244 0.000213350 -0.000143971 9 1 -0.000190880 -0.000053686 -0.000047720 10 1 0.000349912 0.000197375 0.000125056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644658 RMS 0.000430784 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0600001020 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000112 0.000130 -0.000040 Rot= 1.000000 -0.000114 0.000027 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314766011 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28283140D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.01D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85493 -19.13184 -10.22904 -10.21273 -7.94131 Alpha occ. eigenvalues -- -5.90505 -5.90165 -5.89532 -1.03436 -0.80438 Alpha occ. eigenvalues -- -0.71199 -0.61794 -0.52591 -0.47307 -0.46420 Alpha occ. eigenvalues -- -0.42361 -0.39019 -0.36054 -0.33222 -0.29429 Alpha occ. eigenvalues -- -0.25486 Alpha virt. eigenvalues -- -0.01134 0.00039 0.01819 0.02825 0.03416 Alpha virt. eigenvalues -- 0.04037 0.06381 0.06834 0.07139 0.08741 Alpha virt. eigenvalues -- 0.09983 0.10390 0.12721 0.13985 0.15809 Alpha virt. eigenvalues -- 0.16347 0.16898 0.18926 0.20715 0.22150 Alpha virt. eigenvalues -- 0.24025 0.24791 0.25870 0.27499 0.29669 Alpha virt. eigenvalues -- 0.31023 0.31940 0.33459 0.35841 0.37056 Alpha virt. eigenvalues -- 0.40804 0.42175 0.43538 0.45148 0.49253 Alpha virt. eigenvalues -- 0.50490 0.53410 0.55318 0.58156 0.60536 Alpha virt. eigenvalues -- 0.63175 0.64205 0.66587 0.69503 0.70290 Alpha virt. eigenvalues -- 0.76214 0.78393 0.81905 0.85759 0.89509 Alpha virt. eigenvalues -- 0.94344 0.97404 1.01844 1.05473 1.06135 Alpha virt. eigenvalues -- 1.10668 1.15930 1.22424 1.24558 1.30326 Alpha virt. eigenvalues -- 1.30985 1.37271 1.43847 1.47467 1.51624 Alpha virt. eigenvalues -- 1.52217 1.60378 1.66550 1.69746 1.73534 Alpha virt. eigenvalues -- 1.74432 1.78179 1.81010 1.86415 1.92440 Alpha virt. eigenvalues -- 1.98474 2.02499 2.05737 2.11385 2.13482 Alpha virt. eigenvalues -- 2.17165 2.19997 2.22837 2.24793 2.26358 Alpha virt. eigenvalues -- 2.30524 2.31816 2.33534 2.39393 2.42852 Alpha virt. eigenvalues -- 2.46404 2.53276 2.61342 2.70692 2.72319 Alpha virt. eigenvalues -- 2.74967 2.77418 2.79573 2.95651 3.13552 Alpha virt. eigenvalues -- 3.21313 3.24995 3.29746 3.34441 3.39131 Alpha virt. eigenvalues -- 3.41946 3.46781 3.50998 3.53827 3.55054 Alpha virt. eigenvalues -- 3.74946 3.90323 4.18884 4.21406 4.39378 Alpha virt. eigenvalues -- 5.04188 5.39446 5.74746 6.87468 6.97290 Alpha virt. eigenvalues -- 7.02058 7.14797 7.31219 7.90548 17.32883 Alpha virt. eigenvalues -- 17.37594 17.55472 23.84428 23.93200 49.93381 Alpha virt. eigenvalues -- 189.06446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962372 0.209773 -0.003702 -0.024236 -0.058025 -0.022745 2 C 0.209773 5.162023 0.076442 0.012873 0.419890 0.396821 3 S -0.003702 0.076442 15.908665 0.283815 -0.034611 -0.040010 4 H -0.024236 0.012873 0.283815 0.634109 0.004494 -0.010801 5 H -0.058025 0.419890 -0.034611 0.004494 0.558071 -0.027685 6 H -0.022745 0.396821 -0.040010 -0.010801 -0.027685 0.564853 7 O 0.187848 0.006645 -0.030276 0.001097 0.007045 -0.005595 8 H -0.010099 -0.028849 0.031526 -0.000197 0.000407 0.000140 9 H 0.406740 -0.023223 -0.013597 0.000036 -0.004253 0.006843 10 H 0.413850 -0.046309 0.015170 -0.000214 -0.000028 -0.006941 7 8 9 10 1 C 0.187848 -0.010099 0.406740 0.413850 2 C 0.006645 -0.028849 -0.023223 -0.046309 3 S -0.030276 0.031526 -0.013597 0.015170 4 H 0.001097 -0.000197 0.000036 -0.000214 5 H 0.007045 0.000407 -0.004253 -0.000028 6 H -0.005595 0.000140 0.006843 -0.006941 7 O 8.076439 0.273429 -0.041304 -0.054476 8 H 0.273429 0.472353 -0.010109 0.010778 9 H -0.041304 -0.010109 0.610827 -0.042469 10 H -0.054476 0.010778 -0.042469 0.598478 Mulliken charges: 1 1 C -0.061776 2 C -0.186084 3 S -0.193421 4 H 0.099024 5 H 0.134696 6 H 0.145120 7 O -0.420851 8 H 0.260622 9 H 0.110509 10 H 0.112161 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160894 2 C 0.093733 3 S -0.094397 7 O -0.160229 APT charges: 1 1 C 0.437792 2 C 0.140779 3 S -0.147269 4 H 0.026534 5 H -0.013663 6 H -0.029724 7 O -0.596945 8 H 0.264706 9 H -0.050404 10 H -0.031807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355581 2 C 0.097392 3 S -0.120734 7 O -0.332239 Electronic spatial extent (au): = 444.4863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2592 Y= 0.8426 Z= 0.0161 Tot= 0.8818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9818 YY= -29.6789 ZZ= -32.8786 XY= -3.2338 XZ= 1.9475 YZ= -0.4626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8020 YY= 4.5009 ZZ= 1.3011 XY= -3.2338 XZ= 1.9475 YZ= -0.4626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5319 YYY= -5.7958 ZZZ= 1.9102 XYY= -0.6850 XXY= 2.9505 XXZ= -1.6192 XZZ= -1.4750 YZZ= 0.0192 YYZ= 0.3468 XYZ= -3.6527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8218 YYYY= -123.4465 ZZZZ= -65.5606 XXXY= -19.1915 XXXZ= -1.1055 YYYX= 5.7985 YYYZ= -2.4030 ZZZX= 2.1181 ZZZY= -1.2762 XXYY= -86.8190 XXZZ= -79.0052 YYZZ= -33.8736 XXYZ= -0.6849 YYXZ= 1.9964 ZZXY= 0.3045 N-N= 1.670600001020D+02 E-N=-1.643994526878D+03 KE= 5.521086166341D+02 Exact polarizability: 58.137 -3.463 50.908 0.391 0.512 44.557 Approx polarizability: 76.463 -5.989 75.664 -1.809 -1.101 66.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134154 0.001316581 0.000398536 2 6 -0.000319691 -0.000278817 0.000330003 3 16 0.000003106 -0.000054416 0.000025833 4 1 0.000008512 -0.000004457 0.000000595 5 1 -0.000113717 0.000023249 0.000066325 6 1 0.000259266 0.000122608 0.000032701 7 8 0.000885955 -0.000185111 -0.001016213 8 1 -0.000329573 -0.000537239 0.000335640 9 1 -0.000606849 -0.000704331 0.000015850 10 1 0.000078838 0.000301932 -0.000189269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316581 RMS 0.000434494 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0351095720 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000112 -0.000130 0.000040 Rot= 1.000000 0.000114 -0.000027 -0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314766047 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28492459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.20D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.78D-04 2.85D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85480 -19.13111 -10.22916 -10.21282 -7.94116 Alpha occ. eigenvalues -- -5.90491 -5.90151 -5.89517 -1.03344 -0.80436 Alpha occ. eigenvalues -- -0.71211 -0.61835 -0.52523 -0.47270 -0.46475 Alpha occ. eigenvalues -- -0.42431 -0.39029 -0.35939 -0.33173 -0.29391 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.01128 0.00039 0.01817 0.02808 0.03430 Alpha virt. eigenvalues -- 0.04042 0.06387 0.06831 0.07141 0.08742 Alpha virt. eigenvalues -- 0.10003 0.10386 0.12721 0.13985 0.15782 Alpha virt. eigenvalues -- 0.16384 0.16851 0.18921 0.20671 0.22193 Alpha virt. eigenvalues -- 0.24078 0.24812 0.25886 0.27519 0.29659 Alpha virt. eigenvalues -- 0.31036 0.31949 0.33498 0.35846 0.36981 Alpha virt. eigenvalues -- 0.40827 0.42214 0.43506 0.45197 0.49277 Alpha virt. eigenvalues -- 0.50517 0.53379 0.55234 0.58215 0.60606 Alpha virt. eigenvalues -- 0.63167 0.64289 0.66706 0.69543 0.70364 Alpha virt. eigenvalues -- 0.76183 0.78383 0.81882 0.85704 0.89441 Alpha virt. eigenvalues -- 0.94290 0.97425 1.01804 1.05547 1.06147 Alpha virt. eigenvalues -- 1.10720 1.16031 1.22388 1.24507 1.30273 Alpha virt. eigenvalues -- 1.31160 1.37279 1.43773 1.47487 1.51615 Alpha virt. eigenvalues -- 1.52271 1.60425 1.66807 1.69690 1.73348 Alpha virt. eigenvalues -- 1.74417 1.78154 1.80908 1.86433 1.92388 Alpha virt. eigenvalues -- 1.98565 2.02422 2.06285 2.11480 2.13320 Alpha virt. eigenvalues -- 2.16959 2.19957 2.22836 2.24806 2.26374 Alpha virt. eigenvalues -- 2.30515 2.31868 2.33613 2.39364 2.43063 Alpha virt. eigenvalues -- 2.46290 2.52976 2.61065 2.70460 2.72344 Alpha virt. eigenvalues -- 2.75091 2.77486 2.79832 2.95723 3.13579 Alpha virt. eigenvalues -- 3.21413 3.24912 3.29840 3.34570 3.38831 Alpha virt. eigenvalues -- 3.41804 3.46796 3.50953 3.53804 3.54963 Alpha virt. eigenvalues -- 3.74848 3.90260 4.18965 4.21237 4.39755 Alpha virt. eigenvalues -- 5.04262 5.38816 5.75102 6.87524 6.97184 Alpha virt. eigenvalues -- 7.02145 7.15092 7.31332 7.90541 17.32901 Alpha virt. eigenvalues -- 17.37594 17.55469 23.84432 23.93175 49.93454 Alpha virt. eigenvalues -- 189.06434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957814 0.209768 -0.003068 -0.024267 -0.058256 -0.021897 2 C 0.209768 5.164095 0.075385 0.012815 0.419372 0.396623 3 S -0.003068 0.075385 15.908471 0.283840 -0.034123 -0.040390 4 H -0.024267 0.012815 0.283840 0.634373 0.004488 -0.010767 5 H -0.058256 0.419372 -0.034123 0.004488 0.558305 -0.027840 6 H -0.021897 0.396623 -0.040390 -0.010767 -0.027840 0.564557 7 O 0.188653 0.006195 -0.029692 0.001110 0.007208 -0.005819 8 H -0.010330 -0.028644 0.031317 -0.000197 0.000389 0.000149 9 H 0.408008 -0.021846 -0.014082 0.000041 -0.004256 0.006722 10 H 0.412926 -0.046535 0.015363 -0.000215 0.000001 -0.006867 7 8 9 10 1 C 0.188653 -0.010330 0.408008 0.412926 2 C 0.006195 -0.028644 -0.021846 -0.046535 3 S -0.029692 0.031317 -0.014082 0.015363 4 H 0.001110 -0.000197 0.000041 -0.000215 5 H 0.007208 0.000389 -0.004256 0.000001 6 H -0.005819 0.000149 0.006722 -0.006867 7 O 8.077185 0.274515 -0.042851 -0.053393 8 H 0.274515 0.471520 -0.010005 0.010563 9 H -0.042851 -0.010005 0.610538 -0.042677 10 H -0.053393 0.010563 -0.042677 0.598268 Mulliken charges: 1 1 C -0.059350 2 C -0.187228 3 S -0.193023 4 H 0.098779 5 H 0.134710 6 H 0.145527 7 O -0.423112 8 H 0.260723 9 H 0.110408 10 H 0.112566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163624 2 C 0.093009 3 S -0.094245 7 O -0.162389 APT charges: 1 1 C 0.438443 2 C 0.141105 3 S -0.146731 4 H 0.026406 5 H -0.013892 6 H -0.029305 7 O -0.599544 8 H 0.264939 9 H -0.049705 10 H -0.031716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357022 2 C 0.097908 3 S -0.120325 7 O -0.334604 Electronic spatial extent (au): = 444.5726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2527 Y= 0.8379 Z= 0.0185 Tot= 0.8753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9878 YY= -29.6280 ZZ= -32.8801 XY= -3.2321 XZ= 1.9727 YZ= -0.4516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8225 YY= 4.5373 ZZ= 1.2852 XY= -3.2321 XZ= 1.9727 YZ= -0.4516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5075 YYY= -5.8701 ZZZ= 1.8932 XYY= -0.7616 XXY= 2.9650 XXZ= -1.6858 XZZ= -1.4703 YZZ= 0.0242 YYZ= 0.3700 XYZ= -3.6474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0573 YYYY= -123.3013 ZZZZ= -65.5185 XXXY= -19.2762 XXXZ= -1.0296 YYYX= 5.8870 YYYZ= -2.4169 ZZZX= 2.1309 ZZZY= -1.2551 XXYY= -86.7504 XXZZ= -78.9944 YYZZ= -33.9110 XXYZ= -0.6925 YYXZ= 1.9867 ZZXY= 0.3149 N-N= 1.670351095720D+02 E-N=-1.643949966319D+03 KE= 5.521069062810D+02 Exact polarizability: 58.079 -3.477 50.959 0.432 0.541 44.541 Approx polarizability: 76.326 -6.034 75.739 -1.711 -1.040 66.619 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136700 -0.001305750 -0.000420476 2 6 0.000321421 0.000278507 -0.000327138 3 16 -0.000003239 0.000054504 -0.000022984 4 1 -0.000009170 0.000005759 0.000002747 5 1 0.000113647 -0.000023226 -0.000067558 6 1 -0.000260481 -0.000121077 -0.000034505 7 8 -0.000871217 0.000163136 0.001009486 8 1 0.000316143 0.000546565 -0.000323985 9 1 0.000606630 0.000703596 -0.000000974 10 1 -0.000077035 -0.000302012 0.000185386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305750 RMS 0.000431919 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0370651724 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000141 0.000117 0.000062 Rot= 1.000000 -0.000009 0.000012 0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314765554 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28443800D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.90D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.83D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.64D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.68D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85474 -19.13170 -10.22927 -10.21262 -7.94111 Alpha occ. eigenvalues -- -5.90485 -5.90146 -5.89512 -1.03412 -0.80422 Alpha occ. eigenvalues -- -0.71208 -0.61809 -0.52581 -0.47277 -0.46491 Alpha occ. eigenvalues -- -0.42366 -0.39019 -0.35985 -0.33189 -0.29419 Alpha occ. eigenvalues -- -0.25466 Alpha virt. eigenvalues -- -0.01130 0.00040 0.01823 0.02816 0.03423 Alpha virt. eigenvalues -- 0.04041 0.06387 0.06836 0.07142 0.08750 Alpha virt. eigenvalues -- 0.09989 0.10394 0.12728 0.13976 0.15800 Alpha virt. eigenvalues -- 0.16382 0.16871 0.18912 0.20706 0.22139 Alpha virt. eigenvalues -- 0.24063 0.24789 0.25866 0.27502 0.29671 Alpha virt. eigenvalues -- 0.31035 0.31946 0.33487 0.35859 0.37006 Alpha virt. eigenvalues -- 0.40823 0.42164 0.43539 0.45173 0.49283 Alpha virt. eigenvalues -- 0.50525 0.53365 0.55205 0.58168 0.60578 Alpha virt. eigenvalues -- 0.63186 0.64258 0.66655 0.69532 0.70331 Alpha virt. eigenvalues -- 0.76199 0.78459 0.81893 0.85742 0.89390 Alpha virt. eigenvalues -- 0.94353 0.97392 1.01804 1.05524 1.06184 Alpha virt. eigenvalues -- 1.10688 1.15990 1.22389 1.24458 1.30326 Alpha virt. eigenvalues -- 1.31108 1.37269 1.43700 1.47487 1.51632 Alpha virt. eigenvalues -- 1.52206 1.60409 1.66582 1.69770 1.73357 Alpha virt. eigenvalues -- 1.74400 1.77991 1.80949 1.86418 1.92287 Alpha virt. eigenvalues -- 1.98453 2.02499 2.05936 2.11481 2.13467 Alpha virt. eigenvalues -- 2.17017 2.19994 2.22856 2.24879 2.26380 Alpha virt. eigenvalues -- 2.30520 2.31851 2.33581 2.39448 2.42873 Alpha virt. eigenvalues -- 2.46350 2.53037 2.61150 2.70654 2.72342 Alpha virt. eigenvalues -- 2.75155 2.77460 2.79609 2.95740 3.13525 Alpha virt. eigenvalues -- 3.21385 3.24934 3.29809 3.34480 3.38884 Alpha virt. eigenvalues -- 3.42005 3.46743 3.51033 3.53756 3.55037 Alpha virt. eigenvalues -- 3.74849 3.90249 4.18859 4.21327 4.39277 Alpha virt. eigenvalues -- 5.04205 5.39012 5.75205 6.87496 6.97158 Alpha virt. eigenvalues -- 7.02079 7.15020 7.31232 7.90544 17.32904 Alpha virt. eigenvalues -- 17.37604 17.55482 23.84393 23.93163 49.93390 Alpha virt. eigenvalues -- 189.06436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959412 0.210836 -0.003885 -0.024243 -0.057861 -0.022355 2 C 0.210836 5.163194 0.075843 0.012806 0.419377 0.396572 3 S -0.003885 0.075843 15.908844 0.283833 -0.034320 -0.040096 4 H -0.024243 0.012806 0.283833 0.634396 0.004495 -0.010792 5 H -0.057861 0.419377 -0.034320 0.004495 0.558209 -0.027805 6 H -0.022355 0.396572 -0.040096 -0.010792 -0.027805 0.564933 7 O 0.189125 0.005580 -0.029675 0.001124 0.007151 -0.005669 8 H -0.010044 -0.028653 0.031310 -0.000200 0.000393 0.000142 9 H 0.407484 -0.023197 -0.013766 0.000038 -0.004265 0.006834 10 H 0.413350 -0.046963 0.015313 -0.000216 0.000004 -0.006947 7 8 9 10 1 C 0.189125 -0.010044 0.407484 0.413350 2 C 0.005580 -0.028653 -0.023197 -0.046963 3 S -0.029675 0.031310 -0.013766 0.015313 4 H 0.001124 -0.000200 0.000038 -0.000216 5 H 0.007151 0.000393 -0.004265 0.000004 6 H -0.005669 0.000142 0.006834 -0.006947 7 O 8.075025 0.274273 -0.041897 -0.053226 8 H 0.274273 0.471207 -0.009983 0.010555 9 H -0.041897 -0.009983 0.610970 -0.042597 10 H -0.053226 0.010555 -0.042597 0.598250 Mulliken charges: 1 1 C -0.061818 2 C -0.185393 3 S -0.193400 4 H 0.098759 5 H 0.134623 6 H 0.145182 7 O -0.421810 8 H 0.261000 9 H 0.110380 10 H 0.112478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161040 2 C 0.094412 3 S -0.094642 7 O -0.160811 APT charges: 1 1 C 0.439264 2 C 0.141044 3 S -0.147309 4 H 0.026361 5 H -0.014015 6 H -0.029950 7 O -0.598878 8 H 0.265536 9 H -0.050264 10 H -0.031790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357211 2 C 0.097079 3 S -0.120948 7 O -0.333342 Electronic spatial extent (au): = 444.5504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2491 Y= 0.8342 Z= 0.0193 Tot= 0.8709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9966 YY= -29.6244 ZZ= -32.8894 XY= -3.2213 XZ= 1.9502 YZ= -0.4612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8265 YY= 4.5458 ZZ= 1.2807 XY= -3.2213 XZ= 1.9502 YZ= -0.4612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5080 YYY= -5.8745 ZZZ= 1.8981 XYY= -0.7780 XXY= 2.9395 XXZ= -1.6429 XZZ= -1.4681 YZZ= 0.0173 YYZ= 0.3622 XYZ= -3.6521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0840 YYYY= -123.3473 ZZZZ= -65.5644 XXXY= -19.1725 XXXZ= -1.0737 YYYX= 5.8812 YYYZ= -2.4059 ZZZX= 2.1068 ZZZY= -1.2766 XXYY= -86.7272 XXZZ= -79.0252 YYZZ= -33.9137 XXYZ= -0.6786 YYXZ= 1.9874 ZZXY= 0.3124 N-N= 1.670370651724D+02 E-N=-1.643950349539D+03 KE= 5.521058571619D+02 Exact polarizability: 58.090 -3.472 50.969 0.407 0.529 44.558 Approx polarizability: 76.358 -6.012 75.755 -1.766 -1.067 66.653 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001886951 0.000729522 -0.000168225 2 6 -0.000109762 -0.000289214 0.000227031 3 16 -0.000019398 0.000019352 0.000063207 4 1 0.000009673 -0.000006531 0.000000017 5 1 -0.000152699 -0.000034485 -0.000099324 6 1 0.000133087 -0.000048472 0.000020035 7 8 -0.000856924 0.000298541 0.000270015 8 1 0.000227351 0.000406614 -0.000238319 9 1 -0.000548098 -0.000320654 -0.000047635 10 1 -0.000570180 -0.000754673 -0.000026801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886951 RMS 0.000476062 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0580708282 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.06D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000141 -0.000117 -0.000062 Rot= 1.000000 0.000009 -0.000012 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314765530 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28353252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.83D-04 2.96D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-12 1.74D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85499 -19.13125 -10.22894 -10.21293 -7.94136 Alpha occ. eigenvalues -- -5.90510 -5.90171 -5.89537 -1.03368 -0.80453 Alpha occ. eigenvalues -- -0.71202 -0.61820 -0.52533 -0.47302 -0.46402 Alpha occ. eigenvalues -- -0.42426 -0.39027 -0.36009 -0.33207 -0.29401 Alpha occ. eigenvalues -- -0.25498 Alpha virt. eigenvalues -- -0.01133 0.00038 0.01813 0.02817 0.03423 Alpha virt. eigenvalues -- 0.04038 0.06380 0.06829 0.07138 0.08732 Alpha virt. eigenvalues -- 0.09996 0.10382 0.12714 0.13994 0.15791 Alpha virt. eigenvalues -- 0.16350 0.16877 0.18935 0.20680 0.22203 Alpha virt. eigenvalues -- 0.24039 0.24814 0.25890 0.27517 0.29656 Alpha virt. eigenvalues -- 0.31024 0.31944 0.33470 0.35828 0.37031 Alpha virt. eigenvalues -- 0.40808 0.42226 0.43504 0.45172 0.49246 Alpha virt. eigenvalues -- 0.50484 0.53426 0.55344 0.58205 0.60563 Alpha virt. eigenvalues -- 0.63155 0.64238 0.66634 0.69514 0.70324 Alpha virt. eigenvalues -- 0.76200 0.78315 0.81894 0.85713 0.89563 Alpha virt. eigenvalues -- 0.94282 0.97438 1.01843 1.05496 1.06099 Alpha virt. eigenvalues -- 1.10700 1.15970 1.22417 1.24613 1.30271 Alpha virt. eigenvalues -- 1.31039 1.37288 1.43914 1.47467 1.51606 Alpha virt. eigenvalues -- 1.52282 1.60394 1.66775 1.69664 1.73517 Alpha virt. eigenvalues -- 1.74453 1.78334 1.80976 1.86429 1.92550 Alpha virt. eigenvalues -- 1.98587 2.02424 2.06077 2.11386 2.13338 Alpha virt. eigenvalues -- 2.17098 2.19962 2.22817 2.24720 2.26355 Alpha virt. eigenvalues -- 2.30521 2.31831 2.33568 2.39308 2.43041 Alpha virt. eigenvalues -- 2.46344 2.53206 2.61253 2.70497 2.72317 Alpha virt. eigenvalues -- 2.74910 2.77445 2.79796 2.95647 3.13611 Alpha virt. eigenvalues -- 3.21334 3.24975 3.29771 3.34529 3.39093 Alpha virt. eigenvalues -- 3.41744 3.46835 3.50920 3.53871 3.54980 Alpha virt. eigenvalues -- 3.74943 3.90337 4.18994 4.21307 4.39853 Alpha virt. eigenvalues -- 5.04244 5.39246 5.74653 6.87496 6.97322 Alpha virt. eigenvalues -- 7.02125 7.14862 7.31318 7.90545 17.32879 Alpha virt. eigenvalues -- 17.37585 17.55459 23.84467 23.93208 49.93446 Alpha virt. eigenvalues -- 189.06442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960835 0.208655 -0.002865 -0.024261 -0.058422 -0.022285 2 C 0.208655 5.162979 0.075974 0.012886 0.419892 0.396862 3 S -0.002865 0.075974 15.908289 0.283822 -0.034418 -0.040299 4 H -0.024261 0.012886 0.283822 0.634086 0.004488 -0.010776 5 H -0.058422 0.419892 -0.034418 0.004488 0.558163 -0.027719 6 H -0.022285 0.396862 -0.040299 -0.010776 -0.027719 0.564478 7 O 0.187382 0.007272 -0.030301 0.001083 0.007102 -0.005743 8 H -0.010392 -0.028841 0.031535 -0.000195 0.000403 0.000146 9 H 0.407262 -0.021875 -0.013911 0.000039 -0.004244 0.006731 10 H 0.413425 -0.045879 0.015220 -0.000214 -0.000031 -0.006861 7 8 9 10 1 C 0.187382 -0.010392 0.407262 0.413425 2 C 0.007272 -0.028841 -0.021875 -0.045879 3 S -0.030301 0.031535 -0.013911 0.015220 4 H 0.001083 -0.000195 0.000039 -0.000214 5 H 0.007102 0.000403 -0.004244 -0.000031 6 H -0.005743 0.000146 0.006731 -0.006861 7 O 8.078572 0.273677 -0.042241 -0.054657 8 H 0.273677 0.472663 -0.010133 0.010788 9 H -0.042241 -0.010133 0.610377 -0.042548 10 H -0.054657 0.010788 -0.042548 0.598489 Mulliken charges: 1 1 C -0.059335 2 C -0.187926 3 S -0.193047 4 H 0.099043 5 H 0.134787 6 H 0.145466 7 O -0.422148 8 H 0.260349 9 H 0.110542 10 H 0.112268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163475 2 C 0.092327 3 S -0.094003 7 O -0.161799 APT charges: 1 1 C 0.436946 2 C 0.140851 3 S -0.146697 4 H 0.026578 5 H -0.013540 6 H -0.029081 7 O -0.597599 8 H 0.264105 9 H -0.049847 10 H -0.031716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355383 2 C 0.098230 3 S -0.120119 7 O -0.333495 Electronic spatial extent (au): = 444.5086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2628 Y= 0.8462 Z= 0.0152 Tot= 0.8862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9732 YY= -29.6827 ZZ= -32.8692 XY= -3.2445 XZ= 1.9700 YZ= -0.4529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7981 YY= 4.4923 ZZ= 1.3058 XY= -3.2445 XZ= 1.9700 YZ= -0.4529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5312 YYY= -5.7916 ZZZ= 1.9051 XYY= -0.6682 XXY= 2.9755 XXZ= -1.6623 XZZ= -1.4771 YZZ= 0.0262 YYZ= 0.3545 XYZ= -3.6481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7963 YYYY= -123.4010 ZZZZ= -65.5138 XXXY= -19.2936 XXXZ= -1.0611 YYYX= 5.8048 YYYZ= -2.4138 ZZZX= 2.1426 ZZZY= -1.2549 XXYY= -86.8435 XXZZ= -78.9744 YYZZ= -33.8709 XXYZ= -0.6989 YYXZ= 1.9958 ZZXY= 0.3070 N-N= 1.670580708282D+02 E-N=-1.643994176618D+03 KE= 5.521096616369D+02 Exact polarizability: 58.126 -3.468 50.898 0.416 0.524 44.540 Approx polarizability: 76.432 -6.013 75.649 -1.754 -1.074 66.633 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001907475 -0.000710763 0.000156567 2 6 0.000113665 0.000290869 -0.000225322 3 16 0.000019864 -0.000019565 -0.000060347 4 1 -0.000010292 0.000007767 0.000003333 5 1 0.000152973 0.000034267 0.000098347 6 1 -0.000134513 0.000050036 -0.000020500 7 8 0.000864819 -0.000311738 -0.000271335 8 1 -0.000233768 -0.000402790 0.000243529 9 1 0.000550060 0.000318300 0.000057317 10 1 0.000584667 0.000743617 0.000018411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907475 RMS 0.000478662 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0517363564 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000075 0.000194 0.000128 Rot= 1.000000 -0.000041 -0.000000 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314764688 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28755765D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.86D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.84D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.78D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85494 -19.13149 -10.22912 -10.21269 -7.94130 Alpha occ. eigenvalues -- -5.90505 -5.90165 -5.89532 -1.03397 -0.80437 Alpha occ. eigenvalues -- -0.71209 -0.61831 -0.52557 -0.47258 -0.46460 Alpha occ. eigenvalues -- -0.42399 -0.38993 -0.36015 -0.33196 -0.29414 Alpha occ. eigenvalues -- -0.25495 Alpha virt. eigenvalues -- -0.01130 0.00039 0.01818 0.02811 0.03427 Alpha virt. eigenvalues -- 0.04037 0.06387 0.06832 0.07148 0.08746 Alpha virt. eigenvalues -- 0.10001 0.10382 0.12737 0.13972 0.15778 Alpha virt. eigenvalues -- 0.16352 0.16852 0.18917 0.20719 0.22195 Alpha virt. eigenvalues -- 0.24076 0.24821 0.25877 0.27508 0.29645 Alpha virt. eigenvalues -- 0.31068 0.31941 0.33483 0.35830 0.37001 Alpha virt. eigenvalues -- 0.40811 0.42185 0.43517 0.45268 0.49277 Alpha virt. eigenvalues -- 0.50496 0.53352 0.55283 0.58148 0.60579 Alpha virt. eigenvalues -- 0.63144 0.64248 0.66595 0.69601 0.70323 Alpha virt. eigenvalues -- 0.76213 0.78370 0.81872 0.85702 0.89468 Alpha virt. eigenvalues -- 0.94207 0.97416 1.01790 1.05484 1.06178 Alpha virt. eigenvalues -- 1.10752 1.16024 1.22401 1.24565 1.30282 Alpha virt. eigenvalues -- 1.31074 1.37288 1.43817 1.47495 1.51679 Alpha virt. eigenvalues -- 1.52260 1.60532 1.66756 1.69805 1.73445 Alpha virt. eigenvalues -- 1.74405 1.78322 1.80885 1.86471 1.92478 Alpha virt. eigenvalues -- 1.98527 2.02384 2.05909 2.11353 2.13278 Alpha virt. eigenvalues -- 2.17053 2.19895 2.22811 2.24970 2.26485 Alpha virt. eigenvalues -- 2.30531 2.31984 2.33572 2.39363 2.43002 Alpha virt. eigenvalues -- 2.46288 2.53108 2.61237 2.70576 2.72324 Alpha virt. eigenvalues -- 2.75033 2.77383 2.79710 2.95682 3.13781 Alpha virt. eigenvalues -- 3.21591 3.24915 3.29576 3.34495 3.38836 Alpha virt. eigenvalues -- 3.41934 3.46786 3.50973 3.53835 3.55048 Alpha virt. eigenvalues -- 3.74765 3.90291 4.18779 4.21277 4.39889 Alpha virt. eigenvalues -- 5.04215 5.39201 5.74906 6.87488 6.97256 Alpha virt. eigenvalues -- 7.02107 7.14925 7.31271 7.90546 17.32903 Alpha virt. eigenvalues -- 17.37556 17.55464 23.84500 23.93263 49.93422 Alpha virt. eigenvalues -- 189.06442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.958420 0.211160 -0.003292 -0.024267 -0.057729 -0.021987 2 C 0.211160 5.162630 0.076249 0.012526 0.418882 0.396405 3 S -0.003292 0.076249 15.907258 0.283979 -0.033936 -0.039908 4 H -0.024267 0.012526 0.283979 0.634206 0.004496 -0.010732 5 H -0.057729 0.418882 -0.033936 0.004496 0.558617 -0.028415 6 H -0.021987 0.396405 -0.039908 -0.010732 -0.028415 0.565086 7 O 0.188421 0.006168 -0.029845 0.001130 0.007160 -0.005765 8 H -0.010152 -0.028937 0.031461 -0.000200 0.000398 0.000159 9 H 0.407565 -0.022827 -0.013802 0.000039 -0.004291 0.006778 10 H 0.413455 -0.046593 0.015293 -0.000215 0.000015 -0.006854 7 8 9 10 1 C 0.188421 -0.010152 0.407565 0.413455 2 C 0.006168 -0.028937 -0.022827 -0.046593 3 S -0.029845 0.031461 -0.013802 0.015293 4 H 0.001130 -0.000200 0.000039 -0.000215 5 H 0.007160 0.000398 -0.004291 0.000015 6 H -0.005765 0.000159 0.006778 -0.006854 7 O 8.076661 0.273923 -0.042135 -0.054019 8 H 0.273923 0.472074 -0.010043 0.010697 9 H -0.042135 -0.010043 0.610643 -0.042473 10 H -0.054019 0.010697 -0.042473 0.598517 Mulliken charges: 1 1 C -0.061595 2 C -0.185663 3 S -0.193457 4 H 0.099037 5 H 0.134802 6 H 0.145233 7 O -0.421700 8 H 0.260620 9 H 0.110546 10 H 0.112176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161127 2 C 0.094372 3 S -0.094419 7 O -0.161080 APT charges: 1 1 C 0.438080 2 C 0.140709 3 S -0.146267 4 H 0.026452 5 H -0.014194 6 H -0.030080 7 O -0.597929 8 H 0.264800 9 H -0.049929 10 H -0.031641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356510 2 C 0.096435 3 S -0.119815 7 O -0.333129 Electronic spatial extent (au): = 444.5370 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2590 Y= 0.8435 Z= 0.0190 Tot= 0.8825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9763 YY= -29.6433 ZZ= -32.8854 XY= -3.2327 XZ= 1.9647 YZ= -0.4365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8079 YY= 4.5250 ZZ= 1.2829 XY= -3.2327 XZ= 1.9647 YZ= -0.4365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5168 YYY= -5.8029 ZZZ= 1.8781 XYY= -0.7098 XXY= 2.9536 XXZ= -1.6485 XZZ= -1.4706 YZZ= 0.0238 YYZ= 0.4033 XYZ= -3.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8570 YYYY= -123.3547 ZZZZ= -65.5412 XXXY= -19.2425 XXXZ= -1.0817 YYYX= 5.8412 YYYZ= -2.3518 ZZZX= 2.1292 ZZZY= -1.2868 XXYY= -86.7896 XXZZ= -78.9875 YYZZ= -33.8731 XXYZ= -0.6958 YYXZ= 2.0056 ZZXY= 0.3096 N-N= 1.670517363564D+02 E-N=-1.643980018819D+03 KE= 5.521081818921D+02 Exact polarizability: 58.081 -3.454 50.944 0.413 0.553 44.543 Approx polarizability: 76.353 -5.981 75.715 -1.756 -1.024 66.629 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185742 0.000252563 0.000103310 2 6 0.000621727 0.001070614 0.000847242 3 16 -0.000079900 0.000124606 0.000070190 4 1 -0.000002765 0.000008426 0.000003306 5 1 -0.000093693 -0.000330637 -0.000972230 6 1 -0.000284768 -0.000959612 0.000102340 7 8 0.000156112 -0.000108722 -0.000140987 8 1 -0.000060549 -0.000106686 0.000062345 9 1 -0.000075944 -0.000045790 0.000003211 10 1 0.000005522 0.000095239 -0.000078727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070614 RMS 0.000389889 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0433497311 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000075 -0.000194 -0.000128 Rot= 1.000000 0.000041 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314764728 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28006781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 5.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85479 -19.13146 -10.22908 -10.21287 -7.94117 Alpha occ. eigenvalues -- -5.90491 -5.90151 -5.89518 -1.03383 -0.80438 Alpha occ. eigenvalues -- -0.71201 -0.61798 -0.52558 -0.47319 -0.46435 Alpha occ. eigenvalues -- -0.42392 -0.39053 -0.35978 -0.33200 -0.29406 Alpha occ. eigenvalues -- -0.25469 Alpha virt. eigenvalues -- -0.01133 0.00039 0.01818 0.02822 0.03419 Alpha virt. eigenvalues -- 0.04042 0.06381 0.06833 0.07132 0.08737 Alpha virt. eigenvalues -- 0.09984 0.10395 0.12706 0.13998 0.15813 Alpha virt. eigenvalues -- 0.16380 0.16897 0.18930 0.20666 0.22148 Alpha virt. eigenvalues -- 0.24026 0.24783 0.25879 0.27509 0.29683 Alpha virt. eigenvalues -- 0.30992 0.31949 0.33475 0.35856 0.37037 Alpha virt. eigenvalues -- 0.40820 0.42204 0.43526 0.45080 0.49252 Alpha virt. eigenvalues -- 0.50511 0.53441 0.55266 0.58228 0.60562 Alpha virt. eigenvalues -- 0.63199 0.64248 0.66695 0.69440 0.70332 Alpha virt. eigenvalues -- 0.76186 0.78407 0.81915 0.85757 0.89484 Alpha virt. eigenvalues -- 0.94430 0.97414 1.01860 1.05531 1.06107 Alpha virt. eigenvalues -- 1.10632 1.15934 1.22412 1.24501 1.30317 Alpha virt. eigenvalues -- 1.31069 1.37273 1.43794 1.47460 1.51548 Alpha virt. eigenvalues -- 1.52237 1.60282 1.66612 1.69626 1.73443 Alpha virt. eigenvalues -- 1.74439 1.78010 1.81035 1.86376 1.92349 Alpha virt. eigenvalues -- 1.98515 2.02534 2.06108 2.11515 2.13520 Alpha virt. eigenvalues -- 2.17068 2.20047 2.22864 2.24593 2.26269 Alpha virt. eigenvalues -- 2.30507 2.31705 2.33581 2.39398 2.42907 Alpha virt. eigenvalues -- 2.46410 2.53160 2.61172 2.70578 2.72346 Alpha virt. eigenvalues -- 2.75025 2.77472 2.79730 2.95703 3.13349 Alpha virt. eigenvalues -- 3.21157 3.24979 3.30000 3.34521 3.39134 Alpha virt. eigenvalues -- 3.41812 3.46790 3.50978 3.53789 3.54969 Alpha virt. eigenvalues -- 3.75031 3.90295 4.19041 4.21372 4.39250 Alpha virt. eigenvalues -- 5.04234 5.39061 5.74947 6.87506 6.97223 Alpha virt. eigenvalues -- 7.02096 7.14960 7.31280 7.90545 17.32881 Alpha virt. eigenvalues -- 17.37632 17.55479 23.84356 23.93117 49.93415 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961705 0.208392 -0.003482 -0.024234 -0.058548 -0.022654 2 C 0.208392 5.163498 0.075615 0.013159 0.420349 0.396998 3 S -0.003482 0.075615 15.909843 0.283675 -0.034798 -0.040483 4 H -0.024234 0.013159 0.283675 0.634282 0.004487 -0.010837 5 H -0.058548 0.420349 -0.034798 0.004487 0.557804 -0.027120 6 H -0.022654 0.396998 -0.040483 -0.010837 -0.027120 0.564376 7 O 0.188105 0.006668 -0.030129 0.001078 0.007094 -0.005646 8 H -0.010278 -0.028555 0.031382 -0.000195 0.000398 0.000130 9 H 0.407190 -0.022260 -0.013870 0.000038 -0.004218 0.006789 10 H 0.413328 -0.046251 0.015238 -0.000215 -0.000043 -0.006953 7 8 9 10 1 C 0.188105 -0.010278 0.407190 0.413328 2 C 0.006668 -0.028555 -0.022260 -0.046251 3 S -0.030129 0.031382 -0.013870 0.015238 4 H 0.001078 -0.000195 0.000038 -0.000215 5 H 0.007094 0.000398 -0.004218 -0.000043 6 H -0.005646 0.000130 0.006789 -0.006953 7 O 8.076937 0.274021 -0.042002 -0.053853 8 H 0.274021 0.471803 -0.010072 0.010643 9 H -0.042002 -0.010072 0.610712 -0.042672 10 H -0.053853 0.010643 -0.042672 0.598222 Mulliken charges: 1 1 C -0.059524 2 C -0.187612 3 S -0.192990 4 H 0.098763 5 H 0.134594 6 H 0.145400 7 O -0.422273 8 H 0.260722 9 H 0.110366 10 H 0.112554 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163397 2 C 0.092382 3 S -0.094227 7 O -0.161551 APT charges: 1 1 C 0.438153 2 C 0.141148 3 S -0.147730 4 H 0.026483 5 H -0.013346 6 H -0.028932 7 O -0.598542 8 H 0.264833 9 H -0.050193 10 H -0.031876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356085 2 C 0.098871 3 S -0.121246 7 O -0.333709 Electronic spatial extent (au): = 444.5221 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2530 Y= 0.8371 Z= 0.0155 Tot= 0.8746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9935 YY= -29.6638 ZZ= -32.8732 XY= -3.2334 XZ= 1.9557 YZ= -0.4776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8166 YY= 4.5130 ZZ= 1.3036 XY= -3.2334 XZ= 1.9557 YZ= -0.4776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5228 YYY= -5.8633 ZZZ= 1.9242 XYY= -0.7368 XXY= 2.9622 XXZ= -1.6568 XZZ= -1.4749 YZZ= 0.0197 YYZ= 0.3137 XYZ= -3.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0215 YYYY= -123.3959 ZZZZ= -65.5379 XXXY= -19.2261 XXXZ= -1.0530 YYYX= 5.8436 YYYZ= -2.4667 ZZZX= 2.1205 ZZZY= -1.2457 XXYY= -86.7802 XXZZ= -79.0118 YYZZ= -33.9114 XXYZ= -0.6817 YYXZ= 1.9780 ZZXY= 0.3097 N-N= 1.670433497311D+02 E-N=-1.643964390093D+03 KE= 5.521073227612D+02 Exact polarizability: 58.136 -3.486 50.923 0.411 0.501 44.556 Approx polarizability: 76.435 -6.043 75.690 -1.764 -1.117 66.659 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183432 -0.000252298 -0.000104395 2 6 -0.000613839 -0.001053312 -0.000837662 3 16 0.000079298 -0.000123536 -0.000066781 4 1 0.000002487 -0.000007664 0.000000030 5 1 0.000089483 0.000317644 0.000972494 6 1 0.000282083 0.000956758 -0.000114649 7 8 -0.000156977 0.000109225 0.000141321 8 1 0.000061578 0.000105632 -0.000061287 9 1 0.000077292 0.000043515 -0.000004636 10 1 -0.000004838 -0.000095964 0.000075565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053312 RMS 0.000386568 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0473776564 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000109 -0.000164 0.000135 Rot= 1.000000 -0.000001 -0.000024 -0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314763900 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28123571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.23D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85487 -19.13128 -10.22916 -10.21273 -7.94124 Alpha occ. eigenvalues -- -5.90498 -5.90158 -5.89525 -1.03371 -0.80435 Alpha occ. eigenvalues -- -0.71201 -0.61802 -0.52569 -0.47274 -0.46431 Alpha occ. eigenvalues -- -0.42412 -0.39017 -0.35999 -0.33215 -0.29394 Alpha occ. eigenvalues -- -0.25481 Alpha virt. eigenvalues -- -0.01132 0.00039 0.01829 0.02815 0.03418 Alpha virt. eigenvalues -- 0.04044 0.06384 0.06830 0.07137 0.08738 Alpha virt. eigenvalues -- 0.09986 0.10390 0.12706 0.13957 0.15805 Alpha virt. eigenvalues -- 0.16367 0.16856 0.18961 0.20651 0.22167 Alpha virt. eigenvalues -- 0.24064 0.24831 0.25862 0.27518 0.29671 Alpha virt. eigenvalues -- 0.31029 0.31944 0.33477 0.35840 0.37017 Alpha virt. eigenvalues -- 0.40818 0.42159 0.43545 0.45159 0.49229 Alpha virt. eigenvalues -- 0.50517 0.53410 0.55262 0.58221 0.60578 Alpha virt. eigenvalues -- 0.63163 0.64282 0.66613 0.69521 0.70317 Alpha virt. eigenvalues -- 0.76181 0.78373 0.81904 0.85760 0.89527 Alpha virt. eigenvalues -- 0.94376 0.97453 1.01824 1.05508 1.06177 Alpha virt. eigenvalues -- 1.10717 1.15999 1.22391 1.24587 1.30302 Alpha virt. eigenvalues -- 1.31031 1.37197 1.43735 1.47455 1.51593 Alpha virt. eigenvalues -- 1.52207 1.60373 1.66602 1.69705 1.73489 Alpha virt. eigenvalues -- 1.74489 1.78142 1.80867 1.86427 1.92317 Alpha virt. eigenvalues -- 1.98548 2.02504 2.05926 2.11419 2.13499 Alpha virt. eigenvalues -- 2.17063 2.19946 2.22852 2.24723 2.26364 Alpha virt. eigenvalues -- 2.30477 2.31715 2.33276 2.39451 2.43007 Alpha virt. eigenvalues -- 2.46264 2.53252 2.61246 2.70525 2.72322 Alpha virt. eigenvalues -- 2.75114 2.77504 2.79745 2.95782 3.13414 Alpha virt. eigenvalues -- 3.21359 3.24966 3.29884 3.34378 3.39179 Alpha virt. eigenvalues -- 3.41883 3.46729 3.50962 3.53779 3.55048 Alpha virt. eigenvalues -- 3.74856 3.90372 4.18937 4.21576 4.39384 Alpha virt. eigenvalues -- 5.04238 5.39076 5.74897 6.87530 6.97225 Alpha virt. eigenvalues -- 7.02069 7.15014 7.31313 7.90535 17.32893 Alpha virt. eigenvalues -- 17.37595 17.55475 23.84425 23.93102 49.93443 Alpha virt. eigenvalues -- 189.06429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956877 0.210291 -0.001837 -0.024224 -0.057791 -0.022223 2 C 0.210291 5.163715 0.075228 0.012815 0.419398 0.396714 3 S -0.001837 0.075228 15.907935 0.283851 -0.034460 -0.040151 4 H -0.024224 0.012815 0.283851 0.634215 0.004493 -0.010788 5 H -0.057791 0.419398 -0.034460 0.004493 0.558108 -0.027751 6 H -0.022223 0.396714 -0.040151 -0.010788 -0.027751 0.564628 7 O 0.187994 0.006726 -0.030117 0.001102 0.007134 -0.005745 8 H -0.009669 -0.028986 0.031289 -0.000184 0.000398 0.000143 9 H 0.407483 -0.022761 -0.013864 0.000035 -0.004301 0.006773 10 H 0.413932 -0.046957 0.015192 -0.000215 -0.000042 -0.006864 7 8 9 10 1 C 0.187994 -0.009669 0.407483 0.413932 2 C 0.006726 -0.028986 -0.022761 -0.046957 3 S -0.030117 0.031289 -0.013864 0.015192 4 H 0.001102 -0.000184 0.000035 -0.000215 5 H 0.007134 0.000398 -0.004301 -0.000042 6 H -0.005745 0.000143 0.006773 -0.006864 7 O 8.077823 0.273875 -0.042473 -0.054309 8 H 0.273875 0.472047 -0.010098 0.010677 9 H -0.042473 -0.010098 0.610478 -0.041708 10 H -0.054309 0.010677 -0.041708 0.598126 Mulliken charges: 1 1 C -0.060834 2 C -0.186183 3 S -0.193066 4 H 0.098900 5 H 0.134814 6 H 0.145263 7 O -0.422010 8 H 0.260510 9 H 0.110437 10 H 0.112168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161771 2 C 0.093894 3 S -0.094165 7 O -0.161499 APT charges: 1 1 C 0.437595 2 C 0.140516 3 S -0.147055 4 H 0.026483 5 H -0.013883 6 H -0.029496 7 O -0.598409 8 H 0.264533 9 H -0.049235 10 H -0.031049 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357312 2 C 0.097137 3 S -0.120573 7 O -0.333876 Electronic spatial extent (au): = 444.4956 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2576 Y= 0.8404 Z= 0.0189 Tot= 0.8792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9936 YY= -29.6631 ZZ= -32.8725 XY= -3.2345 XZ= 1.9471 YZ= -0.4448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8172 YY= 4.5133 ZZ= 1.3039 XY= -3.2345 XZ= 1.9471 YZ= -0.4448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5065 YYY= -5.8297 ZZZ= 1.8826 XYY= -0.7162 XXY= 2.9601 XXZ= -1.6122 XZZ= -1.4724 YZZ= 0.0185 YYZ= 0.3708 XYZ= -3.6803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9595 YYYY= -123.3767 ZZZZ= -65.5259 XXXY= -19.2537 XXXZ= -1.1257 YYYX= 5.8256 YYYZ= -2.4200 ZZZX= 2.1560 ZZZY= -1.2776 XXYY= -86.8007 XXZZ= -79.0103 YYZZ= -33.9003 XXYZ= -0.6376 YYXZ= 1.9682 ZZXY= 0.3150 N-N= 1.670473776564D+02 E-N=-1.643973476399D+03 KE= 5.521081318813D+02 Exact polarizability: 58.111 -3.447 50.932 0.388 0.550 44.547 Approx polarizability: 76.404 -5.984 75.703 -1.796 -1.028 66.645 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710270 -0.001009912 0.000904469 2 6 0.000097222 -0.000025969 -0.000053224 3 16 -0.000018843 0.000025967 -0.000020405 4 1 -0.000014974 -0.000000713 -0.000002874 5 1 0.000043496 0.000007634 0.000057206 6 1 -0.000047694 0.000047795 -0.000008733 7 8 -0.000004518 -0.000169425 0.000141233 8 1 0.000017873 0.000005502 0.000001681 9 1 -0.000687785 0.000840135 0.000028308 10 1 -0.000095048 0.000278987 -0.001047661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047661 RMS 0.000399171 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0477166931 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000109 0.000164 -0.000135 Rot= 1.000000 0.000001 0.000024 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314763862 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28670879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.33D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85486 -19.13167 -10.22905 -10.21282 -7.94123 Alpha occ. eigenvalues -- -5.90497 -5.90158 -5.89524 -1.03410 -0.80439 Alpha occ. eigenvalues -- -0.71208 -0.61827 -0.52546 -0.47303 -0.46464 Alpha occ. eigenvalues -- -0.42379 -0.39031 -0.35993 -0.33181 -0.29426 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01131 0.00040 0.01807 0.02818 0.03428 Alpha virt. eigenvalues -- 0.04035 0.06384 0.06835 0.07143 0.08745 Alpha virt. eigenvalues -- 0.09999 0.10386 0.12736 0.14012 0.15786 Alpha virt. eigenvalues -- 0.16366 0.16892 0.18886 0.20734 0.22175 Alpha virt. eigenvalues -- 0.24038 0.24772 0.25894 0.27500 0.29657 Alpha virt. eigenvalues -- 0.31030 0.31946 0.33480 0.35848 0.37020 Alpha virt. eigenvalues -- 0.40813 0.42228 0.43500 0.45186 0.49301 Alpha virt. eigenvalues -- 0.50492 0.53383 0.55287 0.58156 0.60563 Alpha virt. eigenvalues -- 0.63175 0.64217 0.66676 0.69525 0.70338 Alpha virt. eigenvalues -- 0.76218 0.78404 0.81882 0.85699 0.89423 Alpha virt. eigenvalues -- 0.94260 0.97378 1.01822 1.05511 1.06105 Alpha virt. eigenvalues -- 1.10672 1.15961 1.22423 1.24474 1.30294 Alpha virt. eigenvalues -- 1.31112 1.37353 1.43891 1.47500 1.51646 Alpha virt. eigenvalues -- 1.52286 1.60430 1.66768 1.69723 1.73397 Alpha virt. eigenvalues -- 1.74359 1.78183 1.81058 1.86419 1.92511 Alpha virt. eigenvalues -- 1.98493 2.02417 2.06096 2.11447 2.13304 Alpha virt. eigenvalues -- 2.17058 2.19999 2.22818 2.24869 2.26369 Alpha virt. eigenvalues -- 2.30550 2.31930 2.33911 2.39302 2.42917 Alpha virt. eigenvalues -- 2.46452 2.53005 2.61157 2.70637 2.72341 Alpha virt. eigenvalues -- 2.74929 2.77393 2.79665 2.95600 3.13717 Alpha virt. eigenvalues -- 3.21373 3.24941 3.29693 3.34644 3.38792 Alpha virt. eigenvalues -- 3.41864 3.46852 3.50989 3.53847 3.54967 Alpha virt. eigenvalues -- 3.74935 3.90217 4.18909 4.21045 4.39755 Alpha virt. eigenvalues -- 5.04211 5.39187 5.74959 6.87464 6.97255 Alpha virt. eigenvalues -- 7.02135 7.14868 7.31238 7.90554 17.32891 Alpha virt. eigenvalues -- 17.37593 17.55466 23.84434 23.93274 49.93395 Alpha virt. eigenvalues -- 189.06451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963313 0.209247 -0.004927 -0.024278 -0.058491 -0.022430 2 C 0.209247 5.162372 0.076608 0.012877 0.419867 0.396736 3 S -0.004927 0.076608 15.909203 0.283801 -0.034275 -0.040249 4 H -0.024278 0.012877 0.283801 0.634268 0.004489 -0.010780 5 H -0.058491 0.419867 -0.034275 0.004489 0.558266 -0.027774 6 H -0.022430 0.396736 -0.040249 -0.010780 -0.027774 0.564786 7 O 0.188525 0.006118 -0.029862 0.001104 0.007119 -0.005667 8 H -0.010761 -0.028505 0.031555 -0.000210 0.000398 0.000145 9 H 0.407243 -0.022301 -0.013814 0.000041 -0.004208 0.006793 10 H 0.412830 -0.045886 0.015343 -0.000214 0.000015 -0.006944 7 8 9 10 1 C 0.188525 -0.010761 0.407243 0.412830 2 C 0.006118 -0.028505 -0.022301 -0.045886 3 S -0.029862 0.031555 -0.013814 0.015343 4 H 0.001104 -0.000210 0.000041 -0.000214 5 H 0.007119 0.000398 -0.004208 0.000015 6 H -0.005667 0.000145 0.006793 -0.006944 7 O 8.075772 0.274069 -0.041667 -0.053570 8 H 0.274069 0.471833 -0.010019 0.010666 9 H -0.041667 -0.010019 0.610918 -0.043457 10 H -0.053570 0.010666 -0.043457 0.598659 Mulliken charges: 1 1 C -0.060273 2 C -0.187133 3 S -0.193383 4 H 0.098900 5 H 0.134593 6 H 0.145383 7 O -0.421943 8 H 0.260828 9 H 0.110470 10 H 0.112558 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162755 2 C 0.092842 3 S -0.094483 7 O -0.161115 APT charges: 1 1 C 0.438612 2 C 0.141384 3 S -0.146951 4 H 0.026457 5 H -0.013672 6 H -0.029538 7 O -0.598059 8 H 0.265098 9 H -0.050871 10 H -0.032458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355283 2 C 0.098174 3 S -0.120495 7 O -0.332962 Electronic spatial extent (au): = 444.5635 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2543 Y= 0.8401 Z= 0.0156 Tot= 0.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9762 YY= -29.6440 ZZ= -32.8862 XY= -3.2315 XZ= 1.9732 YZ= -0.4695 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8074 YY= 4.5248 ZZ= 1.2826 XY= -3.2315 XZ= 1.9732 YZ= -0.4695 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5324 YYY= -5.8363 ZZZ= 1.9210 XYY= -0.7301 XXY= 2.9556 XXZ= -1.6932 XZZ= -1.4730 YZZ= 0.0250 YYZ= 0.3457 XYZ= -3.6195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9220 YYYY= -123.3724 ZZZZ= -65.5537 XXXY= -19.2133 XXXZ= -1.0086 YYYX= 5.8604 YYYZ= -2.3999 ZZZX= 2.0928 ZZZY= -1.2537 XXYY= -86.7695 XXZZ= -78.9890 YYZZ= -33.8842 XXYZ= -0.7405 YYXZ= 2.0156 ZZXY= 0.3041 N-N= 1.670477166931D+02 E-N=-1.643970941790D+03 KE= 5.521073766384D+02 Exact polarizability: 58.105 -3.493 50.935 0.435 0.503 44.552 Approx polarizability: 76.385 -6.041 75.701 -1.724 -1.113 66.643 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720626 0.001022043 -0.000915920 2 6 -0.000098035 0.000027122 0.000051750 3 16 0.000019254 -0.000025923 0.000023196 4 1 0.000014298 0.000001951 0.000006253 5 1 -0.000043622 -0.000007722 -0.000058438 6 1 0.000046614 -0.000046204 0.000008694 7 8 0.000001971 0.000169565 -0.000140104 8 1 -0.000016381 -0.000007493 -0.000001198 9 1 0.000692270 -0.000845006 -0.000019396 10 1 0.000104258 -0.000288333 0.001045164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045164 RMS 0.000402332 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.9939968515 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000030 -0.000138 0.000163 Rot= 1.000000 0.000024 0.000033 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314731623 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28527174D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.24D+00 6.36D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.81D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.61D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-12 1.66D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85551 -19.13145 -10.22909 -10.21277 -7.94166 Alpha occ. eigenvalues -- -5.90542 -5.90204 -5.89567 -1.03388 -0.80408 Alpha occ. eigenvalues -- -0.71142 -0.61776 -0.52555 -0.47270 -0.46423 Alpha occ. eigenvalues -- -0.42391 -0.38979 -0.35989 -0.33196 -0.29408 Alpha occ. eigenvalues -- -0.25475 Alpha virt. eigenvalues -- -0.01202 0.00042 0.01775 0.02817 0.03392 Alpha virt. eigenvalues -- 0.04008 0.06378 0.06829 0.07135 0.08742 Alpha virt. eigenvalues -- 0.09983 0.10389 0.12699 0.13988 0.15788 Alpha virt. eigenvalues -- 0.16367 0.16872 0.18925 0.20692 0.22169 Alpha virt. eigenvalues -- 0.24046 0.24802 0.25876 0.27514 0.29688 Alpha virt. eigenvalues -- 0.31022 0.31948 0.33480 0.35858 0.37020 Alpha virt. eigenvalues -- 0.40822 0.42131 0.43468 0.45134 0.49253 Alpha virt. eigenvalues -- 0.50491 0.53398 0.55276 0.58171 0.60533 Alpha virt. eigenvalues -- 0.63166 0.64246 0.66642 0.69484 0.70235 Alpha virt. eigenvalues -- 0.76142 0.78392 0.81900 0.85715 0.89475 Alpha virt. eigenvalues -- 0.94290 0.97414 1.01822 1.05513 1.06130 Alpha virt. eigenvalues -- 1.10697 1.15989 1.22405 1.24533 1.30310 Alpha virt. eigenvalues -- 1.31055 1.37275 1.43793 1.47082 1.51376 Alpha virt. eigenvalues -- 1.52121 1.60527 1.66823 1.69777 1.73473 Alpha virt. eigenvalues -- 1.74424 1.78167 1.80952 1.86194 1.92402 Alpha virt. eigenvalues -- 1.98572 2.02226 2.06102 2.11528 2.13377 Alpha virt. eigenvalues -- 2.17076 2.20084 2.22690 2.24692 2.26038 Alpha virt. eigenvalues -- 2.30526 2.31846 2.33578 2.39414 2.42919 Alpha virt. eigenvalues -- 2.46353 2.53128 2.61181 2.70557 2.72047 Alpha virt. eigenvalues -- 2.74775 2.77431 2.79581 2.95691 3.13577 Alpha virt. eigenvalues -- 3.21258 3.24930 3.29791 3.34480 3.38972 Alpha virt. eigenvalues -- 3.41862 3.46786 3.50976 3.53819 3.55005 Alpha virt. eigenvalues -- 3.74875 3.90293 4.18917 4.21318 4.39565 Alpha virt. eigenvalues -- 5.04229 5.39132 5.74929 6.87500 6.97243 Alpha virt. eigenvalues -- 7.02103 7.14945 7.31279 7.90084 17.32854 Alpha virt. eigenvalues -- 17.37363 17.55417 23.84427 23.93186 49.93421 Alpha virt. eigenvalues -- 189.05842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960357 0.209331 -0.001600 -0.024214 -0.058137 -0.022505 2 C 0.209331 5.164120 0.074085 0.012288 0.419320 0.397108 3 S -0.001600 0.074085 15.909727 0.284535 -0.034136 -0.040310 4 H -0.024214 0.012288 0.284535 0.632456 0.004476 -0.010772 5 H -0.058137 0.419320 -0.034136 0.004476 0.558316 -0.027754 6 H -0.022505 0.397108 -0.040310 -0.010772 -0.027754 0.564517 7 O 0.188463 0.006327 -0.030128 0.001147 0.007129 -0.005708 8 H -0.010284 -0.028656 0.031387 -0.000215 0.000395 0.000145 9 H 0.407484 -0.022560 -0.013932 0.000041 -0.004257 0.006781 10 H 0.413338 -0.046334 0.015252 -0.000214 -0.000022 -0.006898 7 8 9 10 1 C 0.188463 -0.010284 0.407484 0.413338 2 C 0.006327 -0.028656 -0.022560 -0.046334 3 S -0.030128 0.031387 -0.013932 0.015252 4 H 0.001147 -0.000215 0.000041 -0.000214 5 H 0.007129 0.000395 -0.004257 -0.000022 6 H -0.005708 0.000145 0.006781 -0.006898 7 O 8.076748 0.274029 -0.042079 -0.053952 8 H 0.274029 0.471845 -0.010054 0.010666 9 H -0.042079 -0.010054 0.610677 -0.042575 10 H -0.053952 0.010666 -0.042575 0.598379 Mulliken charges: 1 1 C -0.062232 2 C -0.185029 3 S -0.194880 4 H 0.100472 5 H 0.134670 6 H 0.145396 7 O -0.421977 8 H 0.260743 9 H 0.110474 10 H 0.112362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160604 2 C 0.095038 3 S -0.094408 7 O -0.161234 APT charges: 1 1 C 0.437999 2 C 0.140416 3 S -0.145712 4 H 0.025689 5 H -0.013889 6 H -0.029338 7 O -0.598012 8 H 0.264672 9 H -0.050054 10 H -0.031770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356175 2 C 0.097189 3 S -0.120024 7 O -0.333340 Electronic spatial extent (au): = 444.6295 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2562 Y= 0.8413 Z= 0.0163 Tot= 0.8796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9944 YY= -29.6590 ZZ= -32.8781 XY= -3.2290 XZ= 1.9534 YZ= -0.4643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8173 YY= 4.5182 ZZ= 1.2991 XY= -3.2290 XZ= 1.9534 YZ= -0.4643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5484 YYY= -5.8097 ZZZ= 1.8858 XYY= -0.7322 XXY= 2.9776 XXZ= -1.6802 XZZ= -1.4712 YZZ= 0.0167 YYZ= 0.3643 XYZ= -3.6571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0336 YYYY= -123.4897 ZZZZ= -65.6279 XXXY= -19.1758 XXXZ= -1.1450 YYYX= 5.8756 YYYZ= -2.3839 ZZZX= 2.0982 ZZZY= -1.2362 XXYY= -86.8276 XXZZ= -79.0205 YYZZ= -33.9049 XXYZ= -0.6734 YYXZ= 1.9962 ZZXY= 0.3043 N-N= 1.669939968515D+02 E-N=-1.643854669926D+03 KE= 5.520954175012D+02 Exact polarizability: 58.130 -3.476 51.036 0.412 0.436 44.655 Approx polarizability: 76.430 -5.990 75.894 -1.804 -1.262 66.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010082 -0.000003130 -0.000002895 2 6 0.000002178 0.000046299 -0.000065802 3 16 -0.000650883 -0.003155388 0.003726087 4 1 0.000666900 0.003142127 -0.003717342 5 1 -0.000014391 -0.000057292 0.000018540 6 1 0.000003451 0.000019535 0.000038070 7 8 -0.000010225 0.000009209 -0.000004608 8 1 0.000009245 0.000005117 0.000005032 9 1 0.000000462 -0.000001220 0.000007524 10 1 0.000003344 -0.000005257 -0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.003726087 RMS 0.001270340 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.1021061115 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000030 0.000138 -0.000163 Rot= 1.000000 -0.000024 -0.000033 -0.000024 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314729840 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28256716D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.20D+00 6.31D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.97D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.55D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.18D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85421 -19.13150 -10.22911 -10.21278 -7.94080 Alpha occ. eigenvalues -- -5.90453 -5.90112 -5.89482 -1.03393 -0.80468 Alpha occ. eigenvalues -- -0.71269 -0.61854 -0.52559 -0.47307 -0.46472 Alpha occ. eigenvalues -- -0.42401 -0.39069 -0.36004 -0.33200 -0.29412 Alpha occ. eigenvalues -- -0.25490 Alpha virt. eigenvalues -- -0.01066 0.00036 0.01860 0.02815 0.03453 Alpha virt. eigenvalues -- 0.04075 0.06389 0.06836 0.07146 0.08741 Alpha virt. eigenvalues -- 0.10003 0.10388 0.12745 0.13983 0.15804 Alpha virt. eigenvalues -- 0.16366 0.16876 0.18923 0.20694 0.22174 Alpha virt. eigenvalues -- 0.24057 0.24802 0.25880 0.27503 0.29640 Alpha virt. eigenvalues -- 0.31038 0.31942 0.33477 0.35829 0.37016 Alpha virt. eigenvalues -- 0.40808 0.42249 0.43579 0.45213 0.49277 Alpha virt. eigenvalues -- 0.50521 0.53396 0.55273 0.58203 0.60608 Alpha virt. eigenvalues -- 0.63177 0.64249 0.66647 0.69551 0.70426 Alpha virt. eigenvalues -- 0.76263 0.78385 0.81888 0.85746 0.89475 Alpha virt. eigenvalues -- 0.94344 0.97416 1.01827 1.05507 1.06152 Alpha virt. eigenvalues -- 1.10692 1.15971 1.22409 1.24533 1.30290 Alpha virt. eigenvalues -- 1.31091 1.37284 1.43815 1.47879 1.51769 Alpha virt. eigenvalues -- 1.52470 1.60261 1.66531 1.69663 1.73414 Alpha virt. eigenvalues -- 1.74421 1.78164 1.80959 1.86654 1.92426 Alpha virt. eigenvalues -- 1.98468 2.02699 2.05915 2.11343 2.13428 Alpha virt. eigenvalues -- 2.17046 2.19868 2.22935 2.24893 2.26796 Alpha virt. eigenvalues -- 2.30518 2.31840 2.33571 2.39350 2.43008 Alpha virt. eigenvalues -- 2.46344 2.53131 2.61223 2.70591 2.72563 Alpha virt. eigenvalues -- 2.75312 2.77471 2.79852 2.95695 3.13563 Alpha virt. eigenvalues -- 3.21471 3.24973 3.29793 3.34530 3.38993 Alpha virt. eigenvalues -- 3.41882 3.46790 3.50975 3.53805 3.55007 Alpha virt. eigenvalues -- 3.74919 3.90294 4.18941 4.21325 4.39568 Alpha virt. eigenvalues -- 5.04219 5.39129 5.74924 6.87495 6.97237 Alpha virt. eigenvalues -- 7.02100 7.14940 7.31272 7.91009 17.32928 Alpha virt. eigenvalues -- 17.37858 17.55521 23.84432 23.93192 49.93416 Alpha virt. eigenvalues -- 189.07048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959789 0.210183 -0.005165 -0.024279 -0.058131 -0.022148 2 C 0.210183 5.161989 0.077772 0.013401 0.419933 0.396342 3 S -0.005165 0.077772 15.907383 0.283046 -0.034604 -0.040082 4 H -0.024279 0.013401 0.283046 0.636163 0.004506 -0.010797 5 H -0.058131 0.419933 -0.034604 0.004506 0.558063 -0.027771 6 H -0.022148 0.396342 -0.040082 -0.010797 -0.027771 0.564892 7 O 0.188066 0.006523 -0.029851 0.001058 0.007124 -0.005705 8 H -0.010144 -0.028837 0.031456 -0.000179 0.000401 0.000144 9 H 0.407257 -0.022503 -0.013745 0.000036 -0.004252 0.006784 10 H 0.413447 -0.046511 0.015279 -0.000215 -0.000005 -0.006909 7 8 9 10 1 C 0.188066 -0.010144 0.407257 0.413447 2 C 0.006523 -0.028837 -0.022503 -0.046511 3 S -0.029851 0.031456 -0.013745 0.015279 4 H 0.001058 -0.000179 0.000036 -0.000215 5 H 0.007124 0.000401 -0.004252 -0.000005 6 H -0.005705 0.000144 0.006784 -0.006909 7 O 8.076834 0.273918 -0.042058 -0.053920 8 H 0.273918 0.472031 -0.010060 0.010675 9 H -0.042058 -0.010060 0.610675 -0.042570 10 H -0.053920 0.010675 -0.042570 0.598362 Mulliken charges: 1 1 C -0.058875 2 C -0.188292 3 S -0.191489 4 H 0.097260 5 H 0.134736 6 H 0.145250 7 O -0.421987 8 H 0.260596 9 H 0.110436 10 H 0.112366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163927 2 C 0.091694 3 S -0.094230 7 O -0.161391 APT charges: 1 1 C 0.438234 2 C 0.141473 3 S -0.148277 4 H 0.027235 5 H -0.013665 6 H -0.029691 7 O -0.598452 8 H 0.264958 9 H -0.050066 10 H -0.031748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356420 2 C 0.098117 3 S -0.121042 7 O -0.333494 Electronic spatial extent (au): = 444.4291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2557 Y= 0.8393 Z= 0.0181 Tot= 0.8776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9751 YY= -29.6480 ZZ= -32.8803 XY= -3.2369 XZ= 1.9667 YZ= -0.4498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8073 YY= 4.5198 ZZ= 1.2875 XY= -3.2369 XZ= 1.9667 YZ= -0.4498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4909 YYY= -5.8558 ZZZ= 1.9171 XYY= -0.7145 XXY= 2.9387 XXZ= -1.6253 XZZ= -1.4744 YZZ= 0.0269 YYZ= 0.3523 XYZ= -3.6428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8438 YYYY= -123.2589 ZZZZ= -65.4500 XXXY= -19.2921 XXXZ= -0.9902 YYYX= 5.8097 YYYZ= -2.4353 ZZZX= 2.1514 ZZZY= -1.2952 XXYY= -86.7421 XXZZ= -78.9787 YYZZ= -33.8794 XXYZ= -0.7037 YYXZ= 1.9870 ZZXY= 0.3148 N-N= 1.671021061115D+02 E-N=-1.644092043709D+03 KE= 5.521205878950D+02 Exact polarizability: 58.085 -3.464 50.831 0.411 0.616 44.444 Approx polarizability: 76.357 -6.034 75.512 -1.718 -0.884 66.411 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009955 0.000002601 0.000002326 2 6 -0.000001778 -0.000047394 0.000064093 3 16 0.000686202 0.003333735 -0.003929592 4 1 -0.000704206 -0.003317736 0.003927621 5 1 0.000014671 0.000057480 -0.000019817 6 1 -0.000004501 -0.000018143 -0.000038237 7 8 0.000009104 -0.000007827 0.000004936 8 1 -0.000007690 -0.000006481 -0.000003999 9 1 0.000001153 -0.000000673 -0.000008826 10 1 -0.000002910 0.000004438 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929592 RMS 0.001341249 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0975571875 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000042 -0.000033 0.000163 Rot= 1.000000 -0.000021 -0.000030 -0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314717031 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28058725D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.80D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.82D-04 2.87D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 5.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.69D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85483 -19.13123 -10.22779 -10.21269 -7.94119 Alpha occ. eigenvalues -- -5.90494 -5.90154 -5.89521 -1.03369 -0.80438 Alpha occ. eigenvalues -- -0.71248 -0.61853 -0.52628 -0.47270 -0.46459 Alpha occ. eigenvalues -- -0.42440 -0.39023 -0.36003 -0.33214 -0.29416 Alpha occ. eigenvalues -- -0.25476 Alpha virt. eigenvalues -- -0.01128 0.00043 0.01828 0.02836 0.03428 Alpha virt. eigenvalues -- 0.04045 0.06387 0.06838 0.07143 0.08743 Alpha virt. eigenvalues -- 0.10004 0.10396 0.12731 0.14009 0.15831 Alpha virt. eigenvalues -- 0.16385 0.16895 0.18996 0.20705 0.22173 Alpha virt. eigenvalues -- 0.24093 0.24847 0.25890 0.27512 0.29670 Alpha virt. eigenvalues -- 0.31039 0.31946 0.33484 0.35837 0.37013 Alpha virt. eigenvalues -- 0.40823 0.42217 0.43494 0.45173 0.49282 Alpha virt. eigenvalues -- 0.50519 0.53400 0.55334 0.58235 0.60598 Alpha virt. eigenvalues -- 0.63279 0.64432 0.66770 0.69538 0.70360 Alpha virt. eigenvalues -- 0.76206 0.78396 0.81894 0.85727 0.89502 Alpha virt. eigenvalues -- 0.94356 0.97425 1.01840 1.05523 1.06133 Alpha virt. eigenvalues -- 1.10702 1.15989 1.22376 1.24544 1.30306 Alpha virt. eigenvalues -- 1.31071 1.37315 1.43957 1.47493 1.51644 Alpha virt. eigenvalues -- 1.52297 1.60406 1.66794 1.69800 1.73498 Alpha virt. eigenvalues -- 1.74554 1.78215 1.81106 1.86434 1.92468 Alpha virt. eigenvalues -- 1.98600 2.02525 2.06076 2.11602 2.13753 Alpha virt. eigenvalues -- 2.17202 2.20038 2.22866 2.24901 2.26484 Alpha virt. eigenvalues -- 2.30854 2.31927 2.34076 2.39597 2.43233 Alpha virt. eigenvalues -- 2.46656 2.53370 2.61346 2.70569 2.72357 Alpha virt. eigenvalues -- 2.75036 2.77378 2.79818 2.95858 3.13451 Alpha virt. eigenvalues -- 3.21405 3.25129 3.29797 3.34559 3.38864 Alpha virt. eigenvalues -- 3.41675 3.46729 3.50894 3.53761 3.55064 Alpha virt. eigenvalues -- 3.74878 3.90619 4.19118 4.22852 4.39850 Alpha virt. eigenvalues -- 5.04260 5.39190 5.74985 6.87514 6.97268 Alpha virt. eigenvalues -- 7.02172 7.15013 7.31319 7.90545 17.32895 Alpha virt. eigenvalues -- 17.37599 17.55480 23.84520 23.94151 49.93441 Alpha virt. eigenvalues -- 189.06439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952440 0.211542 -0.002883 -0.024197 -0.058029 -0.022476 2 C 0.211542 5.162152 0.075717 0.012793 0.419479 0.396905 3 S -0.002883 0.075717 15.908545 0.283861 -0.034441 -0.040097 4 H -0.024197 0.012793 0.283861 0.634205 0.004490 -0.010789 5 H -0.058029 0.419479 -0.034441 0.004490 0.558416 -0.027740 6 H -0.022476 0.396905 -0.040097 -0.010789 -0.027740 0.564611 7 O 0.188687 0.006395 -0.030032 0.001091 0.007138 -0.005707 8 H -0.010225 -0.028737 0.031391 -0.000197 0.000398 0.000146 9 H 0.408047 -0.022387 -0.013746 0.000038 -0.004239 0.006797 10 H 0.414263 -0.046513 0.015215 -0.000215 -0.000024 -0.006901 7 8 9 10 1 C 0.188687 -0.010225 0.408047 0.414263 2 C 0.006395 -0.028737 -0.022387 -0.046513 3 S -0.030032 0.031391 -0.013746 0.015215 4 H 0.001091 -0.000197 0.000038 -0.000215 5 H 0.007138 0.000398 -0.004239 -0.000024 6 H -0.005707 0.000146 0.006797 -0.006901 7 O 8.077262 0.273940 -0.041582 -0.053912 8 H 0.273940 0.472168 -0.010121 0.010701 9 H -0.041582 -0.010121 0.609923 -0.042968 10 H -0.053912 0.010701 -0.042968 0.598526 Mulliken charges: 1 1 C -0.057169 2 C -0.187345 3 S -0.193531 4 H 0.098919 5 H 0.134552 6 H 0.145250 7 O -0.423278 8 H 0.260536 9 H 0.110239 10 H 0.111829 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.164898 2 C 0.092456 3 S -0.094612 7 O -0.162742 APT charges: 1 1 C 0.433362 2 C 0.141776 3 S -0.147108 4 H 0.026438 5 H -0.014155 6 H -0.029310 7 O -0.596951 8 H 0.264545 9 H -0.047702 10 H -0.030896 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354764 2 C 0.098312 3 S -0.120670 7 O -0.332406 Electronic spatial extent (au): = 444.3915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2537 Y= 0.8456 Z= 0.0089 Tot= 0.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9779 YY= -29.6487 ZZ= -32.8611 XY= -3.2440 XZ= 1.9739 YZ= -0.4646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8153 YY= 4.5139 ZZ= 1.3014 XY= -3.2440 XZ= 1.9739 YZ= -0.4646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5639 YYY= -5.8050 ZZZ= 1.8562 XYY= -0.7362 XXY= 2.9803 XXZ= -1.6858 XZZ= -1.4995 YZZ= 0.0389 YYZ= 0.3369 XYZ= -3.6395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8193 YYYY= -123.3527 ZZZZ= -65.3162 XXXY= -19.3049 XXXZ= -0.9734 YYYX= 5.7762 YYYZ= -2.4434 ZZZX= 2.1829 ZZZY= -1.2910 XXYY= -86.7715 XXZZ= -78.9137 YYZZ= -33.8364 XXYZ= -0.7141 YYXZ= 2.0199 ZZXY= 0.2778 N-N= 1.670975571875D+02 E-N=-1.644086060494D+03 KE= 5.521243828632D+02 Exact polarizability: 58.040 -3.436 50.893 0.397 0.541 44.376 Approx polarizability: 76.303 -5.974 75.629 -1.749 -1.063 66.370 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224733 -0.001155632 0.005323543 2 6 0.000073824 0.000367672 -0.000463130 3 16 -0.000000079 0.000002102 -0.000003636 4 1 -0.000003056 -0.000000224 -0.000005513 5 1 -0.000070884 -0.000355714 0.000162341 6 1 -0.000027391 0.000035316 0.000318611 7 8 -0.000074445 -0.000182524 0.000046630 8 1 0.000004921 -0.000038053 -0.000020199 9 1 0.000312127 -0.000008614 -0.006064651 10 1 -0.001439751 0.001335671 0.000706003 ------------------------------------------------------------------- Cartesian Forces: Max 0.006064651 RMS 0.001560640 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.9984098088 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000042 0.000033 -0.000163 Rot= 1.000000 0.000021 0.000030 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314719196 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28695191D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.80D-04 3.00D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.76D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85491 -19.13172 -10.23040 -10.21286 -7.94128 Alpha occ. eigenvalues -- -5.90502 -5.90162 -5.89529 -1.03411 -0.80436 Alpha occ. eigenvalues -- -0.71164 -0.61777 -0.52487 -0.47307 -0.46437 Alpha occ. eigenvalues -- -0.42352 -0.39025 -0.35991 -0.33182 -0.29403 Alpha occ. eigenvalues -- -0.25489 Alpha virt. eigenvalues -- -0.01135 0.00035 0.01807 0.02796 0.03418 Alpha virt. eigenvalues -- 0.04034 0.06380 0.06827 0.07137 0.08740 Alpha virt. eigenvalues -- 0.09981 0.10380 0.12711 0.13959 0.15758 Alpha virt. eigenvalues -- 0.16348 0.16853 0.18851 0.20681 0.22169 Alpha virt. eigenvalues -- 0.24009 0.24758 0.25868 0.27507 0.29658 Alpha virt. eigenvalues -- 0.31021 0.31943 0.33473 0.35850 0.37024 Alpha virt. eigenvalues -- 0.40808 0.42172 0.43550 0.45172 0.49247 Alpha virt. eigenvalues -- 0.50489 0.53393 0.55214 0.58136 0.60540 Alpha virt. eigenvalues -- 0.63041 0.64073 0.66542 0.69509 0.70300 Alpha virt. eigenvalues -- 0.76193 0.78382 0.81893 0.85731 0.89449 Alpha virt. eigenvalues -- 0.94280 0.97405 1.01808 1.05496 1.06149 Alpha virt. eigenvalues -- 1.10686 1.15972 1.22437 1.24522 1.30293 Alpha virt. eigenvalues -- 1.31076 1.37241 1.43653 1.47461 1.51592 Alpha virt. eigenvalues -- 1.52192 1.60397 1.66564 1.69631 1.73390 Alpha virt. eigenvalues -- 1.74294 1.78118 1.80813 1.86412 1.92358 Alpha virt. eigenvalues -- 1.98441 2.02398 2.05938 2.11213 2.13074 Alpha virt. eigenvalues -- 2.16916 2.19908 2.22807 2.24689 2.26230 Alpha virt. eigenvalues -- 2.30169 2.31741 2.33157 2.39174 2.42689 Alpha virt. eigenvalues -- 2.46069 2.52891 2.61067 2.70573 2.72304 Alpha virt. eigenvalues -- 2.75011 2.77518 2.79574 2.95529 3.13681 Alpha virt. eigenvalues -- 3.21323 3.24776 3.29787 3.34455 3.39102 Alpha virt. eigenvalues -- 3.42065 3.46845 3.51059 3.53863 3.54954 Alpha virt. eigenvalues -- 3.74916 3.89963 4.18370 4.20185 4.39303 Alpha virt. eigenvalues -- 5.04189 5.39071 5.74869 6.87480 6.97210 Alpha virt. eigenvalues -- 7.02030 7.14870 7.31231 7.90544 17.32888 Alpha virt. eigenvalues -- 17.37589 17.55461 23.84317 23.92270 49.93395 Alpha virt. eigenvalues -- 189.06440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967616 0.208003 -0.003867 -0.024308 -0.058255 -0.022166 2 C 0.208003 5.163924 0.076116 0.012899 0.419789 0.396540 3 S -0.003867 0.076116 15.908577 0.283793 -0.034293 -0.040302 4 H -0.024308 0.012899 0.283793 0.634278 0.004492 -0.010779 5 H -0.058255 0.419789 -0.034293 0.004492 0.557957 -0.027785 6 H -0.022166 0.396540 -0.040302 -0.010779 -0.027785 0.564797 7 O 0.187833 0.006456 -0.029942 0.001115 0.007116 -0.005707 8 H -0.010205 -0.028753 0.031453 -0.000198 0.000398 0.000143 9 H 0.406666 -0.022654 -0.013927 0.000039 -0.004270 0.006766 10 H 0.412523 -0.046326 0.015314 -0.000214 -0.000004 -0.006906 7 8 9 10 1 C 0.187833 -0.010205 0.406666 0.412523 2 C 0.006456 -0.028753 -0.022654 -0.046326 3 S -0.029942 0.031453 -0.013927 0.015314 4 H 0.001115 -0.000198 0.000039 -0.000214 5 H 0.007116 0.000398 -0.004270 -0.000004 6 H -0.005707 0.000143 0.006766 -0.006906 7 O 8.076304 0.274008 -0.042548 -0.053957 8 H 0.274008 0.471706 -0.009993 0.010639 9 H -0.042548 -0.009993 0.611486 -0.042177 10 H -0.053957 0.010639 -0.042177 0.598218 Mulliken charges: 1 1 C -0.063841 2 C -0.185994 3 S -0.192924 4 H 0.098882 5 H 0.134855 6 H 0.145398 7 O -0.420678 8 H 0.260802 9 H 0.110611 10 H 0.112889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159659 2 C 0.094259 3 S -0.094042 7 O -0.159876 APT charges: 1 1 C 0.442917 2 C 0.140096 3 S -0.146886 4 H 0.026502 5 H -0.013400 6 H -0.029718 7 O -0.599533 8 H 0.265092 9 H -0.052451 10 H -0.032620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357846 2 C 0.096978 3 S -0.120384 7 O -0.334440 Electronic spatial extent (au): = 444.6673 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2583 Y= 0.8349 Z= 0.0259 Tot= 0.8743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9916 YY= -29.6581 ZZ= -32.8977 XY= -3.2220 XZ= 1.9460 YZ= -0.4494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8091 YY= 4.5243 ZZ= 1.2848 XY= -3.2220 XZ= 1.9460 YZ= -0.4494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4759 YYY= -5.8608 ZZZ= 1.9479 XYY= -0.7105 XXY= 2.9354 XXZ= -1.6189 XZZ= -1.4455 YZZ= 0.0045 YYZ= 0.3800 XYZ= -3.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.0579 YYYY= -123.3948 ZZZZ= -65.7649 XXXY= -19.1634 XXXZ= -1.1627 YYYX= 5.9090 YYYZ= -2.3758 ZZZX= 2.0654 ZZZY= -1.2401 XXYY= -86.7973 XXZZ= -79.0865 YYZZ= -33.9486 XXYZ= -0.6632 YYXZ= 1.9631 ZZXY= 0.3417 N-N= 1.669984098088D+02 E-N=-1.643860231774D+03 KE= 5.520916371713D+02 Exact polarizability: 58.175 -3.504 50.974 0.426 0.512 44.725 Approx polarizability: 76.485 -6.050 75.774 -1.772 -1.079 66.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220082 0.001124113 -0.004990740 2 6 -0.000073796 -0.000369390 0.000457736 3 16 -0.000000132 -0.000001825 0.000006563 4 1 0.000002455 0.000001525 0.000009023 5 1 0.000071250 0.000357057 -0.000164144 6 1 0.000025032 -0.000033692 -0.000317836 7 8 0.000074155 0.000188677 -0.000049966 8 1 -0.000002815 0.000036618 0.000020817 9 1 -0.000291259 0.000010860 0.005725017 10 1 0.001415192 -0.001313945 -0.000696470 ------------------------------------------------------------------- Cartesian Forces: Max 0.005725017 RMS 0.001476415 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0134651085 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000108 0.000066 -0.000016 Rot= 1.000000 0.000018 0.000014 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314716302 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28102818D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.77D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.91D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.83D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.58D-09 4.81D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.75D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.75D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85491 -19.13148 -10.22883 -10.21390 -7.94128 Alpha occ. eigenvalues -- -5.90503 -5.90163 -5.89529 -1.03392 -0.80401 Alpha occ. eigenvalues -- -0.71226 -0.61755 -0.52523 -0.47240 -0.46493 Alpha occ. eigenvalues -- -0.42355 -0.38990 -0.35999 -0.33203 -0.29408 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01139 0.00035 0.01811 0.02813 0.03425 Alpha virt. eigenvalues -- 0.04035 0.06376 0.06834 0.07125 0.08735 Alpha virt. eigenvalues -- 0.09982 0.10388 0.12703 0.13969 0.15759 Alpha virt. eigenvalues -- 0.16349 0.16832 0.18953 0.20684 0.22159 Alpha virt. eigenvalues -- 0.24027 0.24777 0.25872 0.27491 0.29660 Alpha virt. eigenvalues -- 0.31041 0.31949 0.33480 0.35835 0.37025 Alpha virt. eigenvalues -- 0.40811 0.42191 0.43531 0.45175 0.49262 Alpha virt. eigenvalues -- 0.50484 0.53340 0.55348 0.58113 0.60554 Alpha virt. eigenvalues -- 0.63252 0.64198 0.66634 0.69206 0.70302 Alpha virt. eigenvalues -- 0.76189 0.78381 0.81879 0.85703 0.89502 Alpha virt. eigenvalues -- 0.94275 0.97430 1.01817 1.05494 1.06153 Alpha virt. eigenvalues -- 1.10665 1.15959 1.22456 1.24562 1.30293 Alpha virt. eigenvalues -- 1.31111 1.37273 1.43796 1.47465 1.51562 Alpha virt. eigenvalues -- 1.52228 1.60194 1.66636 1.69676 1.73410 Alpha virt. eigenvalues -- 1.74365 1.78104 1.80904 1.86418 1.92480 Alpha virt. eigenvalues -- 1.98466 2.02319 2.05909 2.11283 2.13080 Alpha virt. eigenvalues -- 2.17279 2.19712 2.22688 2.24460 2.26138 Alpha virt. eigenvalues -- 2.30102 2.31843 2.33640 2.39285 2.42821 Alpha virt. eigenvalues -- 2.46265 2.53104 2.61184 2.70541 2.72341 Alpha virt. eigenvalues -- 2.75038 2.77530 2.79649 2.95662 3.13710 Alpha virt. eigenvalues -- 3.21328 3.24972 3.29590 3.34487 3.38929 Alpha virt. eigenvalues -- 3.41855 3.46966 3.51003 3.53903 3.55009 Alpha virt. eigenvalues -- 3.74702 3.90304 4.17594 4.21526 4.39398 Alpha virt. eigenvalues -- 5.04212 5.39131 5.74969 6.87504 6.97231 Alpha virt. eigenvalues -- 7.02074 7.14963 7.31276 7.90555 17.32886 Alpha virt. eigenvalues -- 17.37591 17.55477 23.83542 23.93244 49.93416 Alpha virt. eigenvalues -- 189.06451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959447 0.208609 -0.003083 -0.024265 -0.058272 -0.022400 2 C 0.208609 5.169266 0.074808 0.012726 0.418763 0.396168 3 S -0.003083 0.074808 15.909167 0.283856 -0.034464 -0.040428 4 H -0.024265 0.012726 0.283856 0.634355 0.004472 -0.010775 5 H -0.058272 0.418763 -0.034464 0.004472 0.558515 -0.027479 6 H -0.022400 0.396168 -0.040428 -0.010775 -0.027479 0.564788 7 O 0.188405 0.006498 -0.029958 0.001116 0.007133 -0.005742 8 H -0.010297 -0.028694 0.031393 -0.000199 0.000397 0.000159 9 H 0.407522 -0.022617 -0.013845 0.000035 -0.004247 0.006767 10 H 0.413480 -0.046213 0.015269 -0.000217 -0.000030 -0.006875 7 8 9 10 1 C 0.188405 -0.010297 0.407522 0.413480 2 C 0.006498 -0.028694 -0.022617 -0.046213 3 S -0.029958 0.031393 -0.013845 0.015269 4 H 0.001116 -0.000199 0.000035 -0.000217 5 H 0.007133 0.000397 -0.004247 -0.000030 6 H -0.005742 0.000159 0.006767 -0.006875 7 O 8.076605 0.274035 -0.042190 -0.053810 8 H 0.274035 0.471879 -0.010041 0.010700 9 H -0.042190 -0.010041 0.610939 -0.042677 10 H -0.053810 0.010700 -0.042677 0.598056 Mulliken charges: 1 1 C -0.059146 2 C -0.189315 3 S -0.192714 4 H 0.098895 5 H 0.135214 6 H 0.145817 7 O -0.422092 8 H 0.260669 9 H 0.110354 10 H 0.112317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163525 2 C 0.091717 3 S -0.093819 7 O -0.161423 APT charges: 1 1 C 0.436105 2 C 0.144101 3 S -0.146750 4 H 0.026373 5 H -0.015141 6 H -0.030545 7 O -0.598291 8 H 0.264927 9 H -0.050330 10 H -0.030449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355326 2 C 0.098415 3 S -0.120378 7 O -0.333363 Electronic spatial extent (au): = 444.6065 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2540 Y= 0.8379 Z= 0.0178 Tot= 0.8757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9764 YY= -29.6640 ZZ= -32.8875 XY= -3.2384 XZ= 1.9584 YZ= -0.4604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8004 YY= 4.5119 ZZ= 1.2885 XY= -3.2384 XZ= 1.9584 YZ= -0.4604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5528 YYY= -5.8703 ZZZ= 1.9088 XYY= -0.7330 XXY= 2.9550 XXZ= -1.6582 XZZ= -1.4791 YZZ= 0.0078 YYZ= 0.3425 XYZ= -3.6512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7302 YYYY= -123.5249 ZZZZ= -65.6734 XXXY= -19.3200 XXXZ= -1.0702 YYYX= 5.7898 YYYZ= -2.4425 ZZZX= 2.1119 ZZZY= -1.2507 XXYY= -86.7807 XXZZ= -79.0051 YYZZ= -33.9565 XXYZ= -0.6953 YYXZ= 1.9860 ZZXY= 0.2859 N-N= 1.670134651085D+02 E-N=-1.643896340447D+03 KE= 5.520970648084D+02 Exact polarizability: 58.058 -3.406 51.024 0.415 0.508 44.668 Approx polarizability: 76.351 -5.916 75.821 -1.760 -1.120 66.840 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002279650 -0.002078321 -0.002168564 2 6 0.001117190 0.003902093 0.001629893 3 16 -0.000048017 0.000055022 -0.000005878 4 1 0.000003315 -0.000028836 0.000012219 5 1 -0.001165648 -0.003790384 0.001650561 6 1 0.000160083 -0.000136943 -0.003274304 7 8 -0.000063917 0.000000344 0.000046381 8 1 0.000042690 -0.000011883 -0.000023580 9 1 -0.000007048 -0.000023432 0.001165183 10 1 -0.002318299 0.002112339 0.000968090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902093 RMS 0.001578105 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0825174147 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000108 -0.000066 0.000016 Rot= 1.000000 -0.000018 -0.000014 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314715509 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28653069D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.95D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.81D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.62D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.70D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85482 -19.13147 -10.22937 -10.21164 -7.94119 Alpha occ. eigenvalues -- -5.90493 -5.90154 -5.89520 -1.03389 -0.80474 Alpha occ. eigenvalues -- -0.71184 -0.61876 -0.52591 -0.47338 -0.46404 Alpha occ. eigenvalues -- -0.42437 -0.39058 -0.35995 -0.33193 -0.29412 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01124 0.00043 0.01824 0.02820 0.03422 Alpha virt. eigenvalues -- 0.04043 0.06391 0.06831 0.07155 0.08747 Alpha virt. eigenvalues -- 0.10003 0.10388 0.12738 0.14000 0.15829 Alpha virt. eigenvalues -- 0.16381 0.16923 0.18895 0.20702 0.22183 Alpha virt. eigenvalues -- 0.24075 0.24828 0.25885 0.27527 0.29667 Alpha virt. eigenvalues -- 0.31018 0.31940 0.33477 0.35851 0.37012 Alpha virt. eigenvalues -- 0.40820 0.42198 0.43513 0.45171 0.49267 Alpha virt. eigenvalues -- 0.50524 0.53452 0.55198 0.58261 0.60587 Alpha virt. eigenvalues -- 0.63095 0.64297 0.66657 0.69823 0.70376 Alpha virt. eigenvalues -- 0.76212 0.78395 0.81909 0.85755 0.89447 Alpha virt. eigenvalues -- 0.94359 0.97401 1.01831 1.05525 1.06130 Alpha virt. eigenvalues -- 1.10723 1.16001 1.22358 1.24504 1.30306 Alpha virt. eigenvalues -- 1.31035 1.37286 1.43814 1.47487 1.51674 Alpha virt. eigenvalues -- 1.52259 1.60611 1.66725 1.69756 1.73472 Alpha virt. eigenvalues -- 1.74472 1.78238 1.81014 1.86428 1.92350 Alpha virt. eigenvalues -- 1.98571 2.02599 2.06101 2.11585 2.13702 Alpha virt. eigenvalues -- 2.16842 2.20223 2.22997 2.25029 2.26663 Alpha virt. eigenvalues -- 2.30951 2.31866 2.33537 2.39487 2.43115 Alpha virt. eigenvalues -- 2.46440 2.53166 2.61221 2.70601 2.72313 Alpha virt. eigenvalues -- 2.75013 2.77359 2.79752 2.95722 3.13430 Alpha virt. eigenvalues -- 3.21399 3.24937 3.29996 3.34520 3.39041 Alpha virt. eigenvalues -- 3.41884 3.46602 3.50955 3.53727 3.55005 Alpha virt. eigenvalues -- 3.75094 3.90278 4.19755 4.21650 4.39758 Alpha virt. eigenvalues -- 5.04236 5.39130 5.74885 6.87490 6.97248 Alpha virt. eigenvalues -- 7.02129 7.14921 7.31275 7.90534 17.32897 Alpha virt. eigenvalues -- 17.37597 17.55463 23.85263 23.93206 49.93420 Alpha virt. eigenvalues -- 189.06428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960663 0.210955 -0.003678 -0.024238 -0.057995 -0.022238 2 C 0.210955 5.156673 0.077051 0.012964 0.420483 0.397274 3 S -0.003678 0.077051 15.907949 0.283799 -0.034258 -0.039965 4 H -0.024238 0.012964 0.283799 0.634126 0.004511 -0.010793 5 H -0.057995 0.420483 -0.034258 0.004511 0.557894 -0.028046 6 H -0.022238 0.397274 -0.039965 -0.010793 -0.028046 0.564644 7 O 0.188125 0.006346 -0.030017 0.001091 0.007120 -0.005672 8 H -0.010135 -0.028793 0.031450 -0.000196 0.000399 0.000129 9 H 0.407225 -0.022449 -0.013832 0.000042 -0.004262 0.006797 10 H 0.413292 -0.046621 0.015262 -0.000213 0.000002 -0.006932 7 8 9 10 1 C 0.188125 -0.010135 0.407225 0.413292 2 C 0.006346 -0.028793 -0.022449 -0.046621 3 S -0.030017 0.031450 -0.013832 0.015262 4 H 0.001091 -0.000196 0.000042 -0.000213 5 H 0.007120 0.000399 -0.004262 0.000002 6 H -0.005672 0.000129 0.006797 -0.006932 7 O 8.076976 0.273911 -0.041948 -0.054060 8 H 0.273911 0.471998 -0.010073 0.010640 9 H -0.041948 -0.010073 0.610410 -0.042466 10 H -0.054060 0.010640 -0.042466 0.598699 Mulliken charges: 1 1 C -0.061976 2 C -0.183882 3 S -0.193759 4 H 0.098908 5 H 0.134153 6 H 0.144802 7 O -0.421871 8 H 0.260670 9 H 0.110556 10 H 0.112398 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160978 2 C 0.095073 3 S -0.094851 7 O -0.161201 APT charges: 1 1 C 0.440138 2 C 0.137815 3 S -0.147254 4 H 0.026568 5 H -0.012426 6 H -0.028491 7 O -0.598180 8 H 0.264706 9 H -0.049792 10 H -0.033083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357263 2 C 0.096898 3 S -0.120687 7 O -0.333474 Electronic spatial extent (au): = 444.4523 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2580 Y= 0.8425 Z= 0.0166 Tot= 0.8812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9932 YY= -29.6432 ZZ= -32.8709 XY= -3.2276 XZ= 1.9619 YZ= -0.4538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8241 YY= 4.5259 ZZ= 1.2982 XY= -3.2276 XZ= 1.9619 YZ= -0.4538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4861 YYY= -5.7963 ZZZ= 1.8939 XYY= -0.7134 XXY= 2.9604 XXZ= -1.6471 XZZ= -1.4664 YZZ= 0.0356 YYZ= 0.3741 XYZ= -3.6489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1488 YYYY= -123.2253 ZZZZ= -65.4044 XXXY= -19.1476 XXXZ= -1.0645 YYYX= 5.8959 YYYZ= -2.3773 ZZZX= 2.1380 ZZZY= -1.2809 XXYY= -86.7892 XXZZ= -78.9942 YYZZ= -33.8284 XXYZ= -0.6822 YYXZ= 1.9973 ZZXY= 0.3333 N-N= 1.670825174147D+02 E-N=-1.644049987866D+03 KE= 5.521189645217D+02 Exact polarizability: 58.158 -3.535 50.844 0.408 0.545 44.431 Approx polarizability: 76.438 -6.109 75.585 -1.761 -1.021 66.449 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002206834 0.002010661 0.002155652 2 6 -0.001157095 -0.004062661 -0.001662561 3 16 0.000047184 -0.000053242 0.000008723 4 1 -0.000004160 0.000030345 -0.000008604 5 1 0.001211268 0.003944119 -0.001720077 6 1 -0.000168168 0.000142349 0.003372879 7 8 0.000062976 0.000002782 -0.000046030 8 1 -0.000041106 0.000010572 0.000024251 9 1 0.000008110 0.000023173 -0.001180789 10 1 0.002247826 -0.002048098 -0.000943445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062661 RMS 0.001603347 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0971422050 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000092 -0.000205 -0.000108 Rot= 1.000000 0.000025 0.000023 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314714618 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28663174D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.22D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.34D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.88D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-06 1.84D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 4.75D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.71D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.71D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85480 -19.13136 -10.22850 -10.21205 -7.94117 Alpha occ. eigenvalues -- -5.90491 -5.90152 -5.89518 -1.03379 -0.80460 Alpha occ. eigenvalues -- -0.71236 -0.61884 -0.52535 -0.47318 -0.46518 Alpha occ. eigenvalues -- -0.42390 -0.39085 -0.35991 -0.33222 -0.29394 Alpha occ. eigenvalues -- -0.25477 Alpha virt. eigenvalues -- -0.01126 0.00039 0.01838 0.02824 0.03428 Alpha virt. eigenvalues -- 0.04052 0.06393 0.06837 0.07153 0.08741 Alpha virt. eigenvalues -- 0.10001 0.10405 0.12750 0.14003 0.15801 Alpha virt. eigenvalues -- 0.16400 0.16944 0.18990 0.20683 0.22169 Alpha virt. eigenvalues -- 0.24059 0.24839 0.25880 0.27521 0.29665 Alpha virt. eigenvalues -- 0.31023 0.31942 0.33480 0.35839 0.37005 Alpha virt. eigenvalues -- 0.40824 0.42191 0.43547 0.45184 0.49284 Alpha virt. eigenvalues -- 0.50529 0.53422 0.55392 0.58258 0.60580 Alpha virt. eigenvalues -- 0.63332 0.64192 0.66701 0.69706 0.70365 Alpha virt. eigenvalues -- 0.76202 0.78371 0.81898 0.85738 0.89456 Alpha virt. eigenvalues -- 0.94340 0.97422 1.01852 1.05519 1.06155 Alpha virt. eigenvalues -- 1.10709 1.15989 1.22416 1.24563 1.30268 Alpha virt. eigenvalues -- 1.31090 1.37271 1.43799 1.47490 1.51662 Alpha virt. eigenvalues -- 1.52315 1.60533 1.66734 1.69736 1.73501 Alpha virt. eigenvalues -- 1.74502 1.78332 1.81001 1.86457 1.92591 Alpha virt. eigenvalues -- 1.98670 2.02589 2.06071 2.11512 2.13556 Alpha virt. eigenvalues -- 2.17386 2.20267 2.23046 2.25016 2.26537 Alpha virt. eigenvalues -- 2.30639 2.32070 2.33848 2.39605 2.43158 Alpha virt. eigenvalues -- 2.46575 2.53320 2.61198 2.70524 2.72298 Alpha virt. eigenvalues -- 2.75043 2.77447 2.79678 2.95728 3.13634 Alpha virt. eigenvalues -- 3.21496 3.24866 3.29780 3.34502 3.39041 Alpha virt. eigenvalues -- 3.41759 3.46656 3.50912 3.53687 3.55108 Alpha virt. eigenvalues -- 3.74978 3.90463 4.19824 4.22128 4.39870 Alpha virt. eigenvalues -- 5.04221 5.39164 5.75024 6.87520 6.97239 Alpha virt. eigenvalues -- 7.02100 7.14998 7.31291 7.90535 17.32900 Alpha virt. eigenvalues -- 17.37599 17.55474 23.84985 23.93800 49.93432 Alpha virt. eigenvalues -- 189.06427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956543 0.211007 -0.003900 -0.024204 -0.058087 -0.022030 2 C 0.211007 5.159044 0.077055 0.012849 0.420186 0.396749 3 S -0.003900 0.077055 15.907890 0.283847 -0.034257 -0.040068 4 H -0.024204 0.012849 0.283847 0.634168 0.004507 -0.010784 5 H -0.058087 0.420186 -0.034257 0.004507 0.558052 -0.027951 6 H -0.022030 0.396749 -0.040068 -0.010784 -0.027951 0.564827 7 O 0.188642 0.006374 -0.029960 0.001093 0.007128 -0.005723 8 H -0.010287 -0.028678 0.031382 -0.000194 0.000401 0.000149 9 H 0.407850 -0.022841 -0.013810 0.000041 -0.004272 0.006787 10 H 0.413405 -0.045937 0.015271 -0.000217 0.000015 -0.006890 7 8 9 10 1 C 0.188642 -0.010287 0.407850 0.413405 2 C 0.006374 -0.028678 -0.022841 -0.045937 3 S -0.029960 0.031382 -0.013810 0.015271 4 H 0.001093 -0.000194 0.000041 -0.000217 5 H 0.007128 0.000401 -0.004272 0.000015 6 H -0.005723 0.000149 0.006787 -0.006890 7 O 8.076837 0.274090 -0.042197 -0.053731 8 H 0.274090 0.471818 -0.010035 0.010716 9 H -0.042197 -0.010035 0.611208 -0.042771 10 H -0.053731 0.010716 -0.042771 0.598174 Mulliken charges: 1 1 C -0.058938 2 C -0.185808 3 S -0.193450 4 H 0.098895 5 H 0.134277 6 H 0.144935 7 O -0.422553 8 H 0.260638 9 H 0.110040 10 H 0.111964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163066 2 C 0.093405 3 S -0.094556 7 O -0.161915 APT charges: 1 1 C 0.436741 2 C 0.138785 3 S -0.146347 4 H 0.026601 5 H -0.012896 6 H -0.029199 7 O -0.597976 8 H 0.264970 9 H -0.050540 10 H -0.030138 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356063 2 C 0.096690 3 S -0.119746 7 O -0.333006 Electronic spatial extent (au): = 444.3682 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2516 Y= 0.8472 Z= 0.0205 Tot= 0.8840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9737 YY= -29.6355 ZZ= -32.8766 XY= -3.2434 XZ= 1.9567 YZ= -0.4541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8118 YY= 4.5265 ZZ= 1.2853 XY= -3.2434 XZ= 1.9567 YZ= -0.4541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5717 YYY= -5.7665 ZZZ= 1.9212 XYY= -0.7453 XXY= 2.9889 XXZ= -1.6471 XZZ= -1.4799 YZZ= 0.0383 YYZ= 0.3703 XYZ= -3.6496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.7488 YYYY= -123.1101 ZZZZ= -65.5587 XXXY= -19.3105 XXXZ= -1.0869 YYYX= 5.7567 YYYZ= -2.3801 ZZZX= 2.0828 ZZZY= -1.2525 XXYY= -86.7080 XXZZ= -78.9698 YYZZ= -33.8477 XXYZ= -0.6870 YYXZ= 1.9914 ZZXY= 0.2899 N-N= 1.670971422050D+02 E-N=-1.644084082429D+03 KE= 5.521244869437D+02 Exact polarizability: 57.964 -3.400 50.771 0.443 0.513 44.535 Approx polarizability: 76.191 -5.928 75.474 -1.716 -1.079 66.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003814157 -0.003380207 -0.003077704 2 6 -0.000806788 -0.003003011 -0.000324942 3 16 -0.000026774 -0.000006800 0.000031700 4 1 -0.000002566 0.000033303 -0.000015424 5 1 0.000909646 0.002923456 -0.001241988 6 1 -0.000067756 0.000054122 0.001504490 7 8 -0.000115188 0.000039217 0.000070773 8 1 0.000084094 -0.000015800 -0.000040250 9 1 -0.000016789 -0.000023521 0.001542367 10 1 -0.003772036 0.003379241 0.001550978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814157 RMS 0.001721169 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 166.9988507592 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000092 0.000205 0.000108 Rot= 1.000000 -0.000025 -0.000023 0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314716206 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 0.28024160D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.25D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.23D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.84D-04 2.98D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-06 1.80D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-09 5.10D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85493 -19.13159 -10.22969 -10.21350 -7.94130 Alpha occ. eigenvalues -- -5.90504 -5.90165 -5.89531 -1.03401 -0.80415 Alpha occ. eigenvalues -- -0.71175 -0.61746 -0.52579 -0.47259 -0.46379 Alpha occ. eigenvalues -- -0.42401 -0.38963 -0.36002 -0.33174 -0.29426 Alpha occ. eigenvalues -- -0.25488 Alpha virt. eigenvalues -- -0.01137 0.00039 0.01798 0.02808 0.03419 Alpha virt. eigenvalues -- 0.04027 0.06375 0.06828 0.07127 0.08742 Alpha virt. eigenvalues -- 0.09984 0.10370 0.12691 0.13966 0.15791 Alpha virt. eigenvalues -- 0.16332 0.16802 0.18861 0.20703 0.22174 Alpha virt. eigenvalues -- 0.24042 0.24767 0.25876 0.27497 0.29662 Alpha virt. eigenvalues -- 0.31037 0.31948 0.33477 0.35848 0.37031 Alpha virt. eigenvalues -- 0.40807 0.42198 0.43497 0.45161 0.49245 Alpha virt. eigenvalues -- 0.50478 0.53371 0.55151 0.58115 0.60561 Alpha virt. eigenvalues -- 0.63015 0.64304 0.66596 0.69329 0.70305 Alpha virt. eigenvalues -- 0.76198 0.78406 0.81889 0.85720 0.89494 Alpha virt. eigenvalues -- 0.94294 0.97409 1.01797 1.05500 1.06128 Alpha virt. eigenvalues -- 1.10679 1.15972 1.22398 1.24504 1.30330 Alpha virt. eigenvalues -- 1.31055 1.37289 1.43811 1.47463 1.51576 Alpha virt. eigenvalues -- 1.52172 1.60270 1.66627 1.69694 1.73386 Alpha virt. eigenvalues -- 1.74339 1.78002 1.80914 1.86388 1.92237 Alpha virt. eigenvalues -- 1.98367 2.02338 2.05939 2.11347 2.13236 Alpha virt. eigenvalues -- 2.16723 2.19670 2.22647 2.24542 2.26230 Alpha virt. eigenvalues -- 2.30416 2.31558 2.33378 2.39164 2.42780 Alpha virt. eigenvalues -- 2.46130 2.52943 2.61208 2.70613 2.72358 Alpha virt. eigenvalues -- 2.75005 2.77451 2.79723 2.95658 3.13503 Alpha virt. eigenvalues -- 3.21229 3.25041 3.29802 3.34515 3.38917 Alpha virt. eigenvalues -- 3.41982 3.46925 3.51041 3.53928 3.54919 Alpha virt. eigenvalues -- 3.74815 3.90108 4.18029 4.20537 4.39304 Alpha virt. eigenvalues -- 5.04228 5.39098 5.74831 6.87473 6.97241 Alpha virt. eigenvalues -- 7.02103 7.14885 7.31259 7.90554 17.32883 Alpha virt. eigenvalues -- 17.37588 17.55466 23.83876 23.92601 49.93404 Alpha virt. eigenvalues -- 189.06452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963579 0.208522 -0.002852 -0.024298 -0.058186 -0.022615 2 C 0.208522 5.167002 0.074784 0.012842 0.419068 0.396701 3 S -0.002852 0.074784 15.909235 0.283807 -0.034474 -0.040330 4 H -0.024298 0.012842 0.283807 0.634314 0.004476 -0.010784 5 H -0.058186 0.419068 -0.034474 0.004476 0.558338 -0.027574 6 H -0.022615 0.396701 -0.040330 -0.010784 -0.027574 0.564584 7 O 0.187881 0.006476 -0.030017 0.001113 0.007125 -0.005690 8 H -0.010144 -0.028811 0.031460 -0.000200 0.000395 0.000140 9 H 0.406902 -0.022226 -0.013867 0.000037 -0.004237 0.006777 10 H 0.413355 -0.046891 0.015261 -0.000213 -0.000042 -0.006917 7 8 9 10 1 C 0.187881 -0.010144 0.406902 0.413355 2 C 0.006476 -0.028811 -0.022226 -0.046891 3 S -0.030017 0.031460 -0.013867 0.015261 4 H 0.001113 -0.000200 0.000037 -0.000213 5 H 0.007125 0.000395 -0.004237 -0.000042 6 H -0.005690 0.000140 0.006777 -0.006917 7 O 8.076743 0.273855 -0.041941 -0.054137 8 H 0.273855 0.472057 -0.010078 0.010624 9 H -0.041941 -0.010078 0.610139 -0.042373 10 H -0.054137 0.010624 -0.042373 0.598602 Mulliken charges: 1 1 C -0.062145 2 C -0.187465 3 S -0.193007 4 H 0.098908 5 H 0.135112 6 H 0.145706 7 O -0.421408 8 H 0.260702 9 H 0.110867 10 H 0.112731 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161453 2 C 0.093352 3 S -0.094099 7 O -0.160706 APT charges: 1 1 C 0.439529 2 C 0.143101 3 S -0.147654 4 H 0.026339 5 H -0.014663 6 H -0.029827 7 O -0.598498 8 H 0.264666 9 H -0.049588 10 H -0.033404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356537 2 C 0.098611 3 S -0.121316 7 O -0.333832 Electronic spatial extent (au): = 444.6908 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2604 Y= 0.8331 Z= 0.0140 Tot= 0.8730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9961 YY= -29.6717 ZZ= -32.8818 XY= -3.2224 XZ= 1.9636 YZ= -0.4600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8129 YY= 4.5115 ZZ= 1.3014 XY= -3.2224 XZ= 1.9636 YZ= -0.4600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4666 YYY= -5.8999 ZZZ= 1.8817 XYY= -0.7009 XXY= 2.9262 XXZ= -1.6581 XZZ= -1.4655 YZZ= 0.0052 YYZ= 0.3464 XYZ= -3.6506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.1325 YYYY= -123.6399 ZZZZ= -65.5187 XXXY= -19.1559 XXXZ= -1.0480 YYYX= 5.9296 YYYZ= -2.4394 ZZZX= 2.1670 ZZZY= -1.2791 XXYY= -86.8623 XXZZ= -79.0296 YYZZ= -33.9370 XXYZ= -0.6904 YYXZ= 1.9918 ZZXY= 0.3296 N-N= 1.669988507592D+02 E-N=-1.643862257528D+03 KE= 5.520915459187D+02 Exact polarizability: 58.253 -3.541 51.097 0.380 0.540 44.564 Approx polarizability: 76.599 -6.098 75.931 -1.805 -1.062 66.682 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003631666 0.003209164 0.003032334 2 6 0.000781162 0.002917581 0.000342889 3 16 0.000026110 0.000007561 -0.000029223 4 1 0.000001837 -0.000031948 0.000018967 5 1 -0.000884228 -0.002838561 0.001203818 6 1 0.000064864 -0.000052139 -0.001486239 7 8 0.000113821 -0.000034008 -0.000070637 8 1 -0.000082396 0.000014479 0.000040792 9 1 0.000016247 0.000025094 -0.001568896 10 1 0.003594248 -0.003217223 -0.001483806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003631666 RMS 0.001657217 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0363424491 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000049 -0.000082 0.000245 Rot= 1.000000 -0.000094 -0.000001 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314713965 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28060891D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.24D+01 1.79D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.21D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.79D-04 2.92D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.57D-09 4.89D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.19D-12 1.67D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.69D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85489 -19.13145 -10.22909 -10.21303 -7.94125 Alpha occ. eigenvalues -- -5.90500 -5.90160 -5.89527 -1.03386 -0.80432 Alpha occ. eigenvalues -- -0.71207 -0.61800 -0.52534 -0.47316 -0.46442 Alpha occ. eigenvalues -- -0.42338 -0.39058 -0.35996 -0.33178 -0.29411 Alpha occ. eigenvalues -- -0.25482 Alpha virt. eigenvalues -- -0.01141 0.00036 0.01819 0.02809 0.03424 Alpha virt. eigenvalues -- 0.04040 0.06389 0.06830 0.07138 0.08737 Alpha virt. eigenvalues -- 0.09993 0.10392 0.12731 0.13983 0.15773 Alpha virt. eigenvalues -- 0.16325 0.16905 0.18925 0.20682 0.22144 Alpha virt. eigenvalues -- 0.24039 0.24805 0.25873 0.27515 0.29672 Alpha virt. eigenvalues -- 0.31025 0.31956 0.33484 0.35860 0.37003 Alpha virt. eigenvalues -- 0.40809 0.42193 0.43509 0.45190 0.49266 Alpha virt. eigenvalues -- 0.50521 0.53344 0.55265 0.58219 0.60574 Alpha virt. eigenvalues -- 0.63138 0.64261 0.66640 0.69352 0.70354 Alpha virt. eigenvalues -- 0.76212 0.78391 0.81901 0.85705 0.89495 Alpha virt. eigenvalues -- 0.94295 0.97417 1.01835 1.05520 1.06131 Alpha virt. eigenvalues -- 1.10682 1.16024 1.22429 1.24539 1.30315 Alpha virt. eigenvalues -- 1.31039 1.37279 1.43815 1.47465 1.51566 Alpha virt. eigenvalues -- 1.52240 1.60393 1.66646 1.69735 1.73451 Alpha virt. eigenvalues -- 1.74347 1.78198 1.80900 1.86415 1.92381 Alpha virt. eigenvalues -- 1.98576 2.02399 2.06007 2.11507 2.13140 Alpha virt. eigenvalues -- 2.16997 2.20054 2.22746 2.24770 2.26511 Alpha virt. eigenvalues -- 2.30206 2.31783 2.33551 2.39371 2.42938 Alpha virt. eigenvalues -- 2.46440 2.53000 2.61217 2.70564 2.72318 Alpha virt. eigenvalues -- 2.75036 2.77463 2.79646 2.95743 3.13596 Alpha virt. eigenvalues -- 3.21333 3.25006 3.29731 3.34528 3.38945 Alpha virt. eigenvalues -- 3.41842 3.46854 3.51003 3.53761 3.55017 Alpha virt. eigenvalues -- 3.74871 3.90306 4.18588 4.21277 4.39510 Alpha virt. eigenvalues -- 5.04234 5.39147 5.74926 6.87498 6.97244 Alpha virt. eigenvalues -- 7.02115 7.14935 7.31278 7.90538 17.32889 Alpha virt. eigenvalues -- 17.37590 17.55465 23.84222 23.93178 49.93423 Alpha virt. eigenvalues -- 189.06431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959834 0.209520 -0.002779 -0.024176 -0.057763 -0.022784 2 C 0.209520 5.165885 0.074819 0.012568 0.419363 0.396759 3 S -0.002779 0.074819 15.908822 0.284026 -0.034160 -0.040611 4 H -0.024176 0.012568 0.284026 0.634061 0.004511 -0.010772 5 H -0.057763 0.419363 -0.034160 0.004511 0.557824 -0.027699 6 H -0.022784 0.396759 -0.040611 -0.010772 -0.027699 0.565066 7 O 0.188457 0.006051 -0.030018 0.001121 0.007142 -0.005736 8 H -0.010136 -0.028754 0.031397 -0.000199 0.000397 0.000159 9 H 0.407052 -0.022226 -0.013837 0.000038 -0.004251 0.006765 10 H 0.413592 -0.046617 0.015257 -0.000213 0.000001 -0.006897 7 8 9 10 1 C 0.188457 -0.010136 0.407052 0.413592 2 C 0.006051 -0.028754 -0.022226 -0.046617 3 S -0.030018 0.031397 -0.013837 0.015257 4 H 0.001121 -0.000199 0.000038 -0.000213 5 H 0.007142 0.000397 -0.004251 0.000001 6 H -0.005736 0.000159 0.006765 -0.006897 7 O 8.076852 0.273933 -0.042031 -0.053944 8 H 0.273933 0.471964 -0.010046 0.010661 9 H -0.042031 -0.010046 0.610657 -0.042583 10 H -0.053944 0.010661 -0.042583 0.598325 Mulliken charges: 1 1 C -0.060817 2 C -0.187369 3 S -0.192917 4 H 0.099036 5 H 0.134636 6 H 0.145750 7 O -0.421826 8 H 0.260626 9 H 0.110462 10 H 0.112418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162063 2 C 0.093018 3 S -0.093881 7 O -0.161200 APT charges: 1 1 C 0.437280 2 C 0.141536 3 S -0.147405 4 H 0.026736 5 H -0.013026 6 H -0.030584 7 O -0.597525 8 H 0.264708 9 H -0.049969 10 H -0.031753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355559 2 C 0.097927 3 S -0.120668 7 O -0.332817 Electronic spatial extent (au): = 444.5511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2571 Y= 0.8413 Z= 0.0127 Tot= 0.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9871 YY= -29.6535 ZZ= -32.8805 XY= -3.2345 XZ= 1.9645 YZ= -0.4639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8134 YY= 4.5202 ZZ= 1.2932 XY= -3.2345 XZ= 1.9645 YZ= -0.4639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5111 YYY= -5.8275 ZZZ= 1.8693 XYY= -0.7223 XXY= 2.9595 XXZ= -1.6639 XZZ= -1.4699 YZZ= 0.0243 YYZ= 0.3403 XYZ= -3.6491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9456 YYYY= -123.2897 ZZZZ= -65.6477 XXXY= -19.2185 XXXZ= -1.0514 YYYX= 5.8491 YYYZ= -2.4712 ZZZX= 2.1389 ZZZY= -1.3169 XXYY= -86.7697 XXZZ= -79.0276 YYZZ= -33.9039 XXYZ= -0.7128 YYXZ= 1.9995 ZZXY= 0.3150 N-N= 1.670363424491D+02 E-N=-1.643947541479D+03 KE= 5.521044058813D+02 Exact polarizability: 58.124 -3.501 50.872 0.397 0.589 44.651 Approx polarizability: 76.414 -6.064 75.619 -1.764 -0.993 66.805 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381754 0.000219835 0.000916003 2 6 -0.001203649 -0.002817722 0.006646318 3 16 0.000018284 -0.000070309 0.000033520 4 1 -0.000008707 0.000069768 -0.000066341 5 1 0.000993876 0.003245745 -0.001286909 6 1 0.000212686 -0.000378792 -0.005358211 7 8 0.000017465 0.000032457 -0.000044647 8 1 -0.000005146 -0.000001926 0.000008391 9 1 0.000016170 -0.000008067 -0.000709792 10 1 0.000340775 -0.000290988 -0.000138333 ------------------------------------------------------------------- Cartesian Forces: Max 0.006646318 RMS 0.001802001 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.0596239392 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000049 0.000082 -0.000245 Rot= 1.000000 0.000094 0.000001 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314712878 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 0.28726060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.23D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.22D+00 6.35D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.22D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.85D-04 2.94D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.94D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.72D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.77D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85485 -19.13150 -10.22911 -10.21251 -7.94122 Alpha occ. eigenvalues -- -5.90496 -5.90156 -5.89523 -1.03394 -0.80444 Alpha occ. eigenvalues -- -0.71203 -0.61832 -0.52581 -0.47262 -0.46454 Alpha occ. eigenvalues -- -0.42453 -0.38990 -0.35997 -0.33218 -0.29409 Alpha occ. eigenvalues -- -0.25483 Alpha virt. eigenvalues -- -0.01123 0.00043 0.01817 0.02824 0.03422 Alpha virt. eigenvalues -- 0.04038 0.06379 0.06836 0.07141 0.08746 Alpha virt. eigenvalues -- 0.09993 0.10385 0.12709 0.13987 0.15816 Alpha virt. eigenvalues -- 0.16410 0.16844 0.18923 0.20704 0.22198 Alpha virt. eigenvalues -- 0.24066 0.24799 0.25884 0.27504 0.29655 Alpha virt. eigenvalues -- 0.31034 0.31933 0.33474 0.35826 0.37034 Alpha virt. eigenvalues -- 0.40822 0.42196 0.43534 0.45156 0.49262 Alpha virt. eigenvalues -- 0.50487 0.53448 0.55284 0.58152 0.60567 Alpha virt. eigenvalues -- 0.63201 0.64236 0.66637 0.69719 0.70305 Alpha virt. eigenvalues -- 0.76187 0.78386 0.81887 0.85753 0.89454 Alpha virt. eigenvalues -- 0.94341 0.97413 1.01813 1.05499 1.06151 Alpha virt. eigenvalues -- 1.10708 1.15937 1.22384 1.24528 1.30284 Alpha virt. eigenvalues -- 1.31108 1.37280 1.43795 1.47489 1.51671 Alpha virt. eigenvalues -- 1.52248 1.60409 1.66711 1.69696 1.73434 Alpha virt. eigenvalues -- 1.74496 1.78127 1.81021 1.86432 1.92441 Alpha virt. eigenvalues -- 1.98463 2.02531 2.06005 2.11359 2.13641 Alpha virt. eigenvalues -- 2.17124 2.19883 2.22824 2.24882 2.26252 Alpha virt. eigenvalues -- 2.30832 2.31947 2.33626 2.39406 2.42992 Alpha virt. eigenvalues -- 2.46261 2.53270 2.61187 2.70586 2.72333 Alpha virt. eigenvalues -- 2.75016 2.77422 2.79750 2.95641 3.13531 Alpha virt. eigenvalues -- 3.21386 3.24920 3.29855 3.34486 3.39020 Alpha virt. eigenvalues -- 3.41901 3.46722 3.50945 3.53863 3.54995 Alpha virt. eigenvalues -- 3.74912 3.90272 4.19254 4.21386 4.39682 Alpha virt. eigenvalues -- 5.04215 5.39114 5.74927 6.87496 6.97235 Alpha virt. eigenvalues -- 7.02088 7.14950 7.31273 7.90551 17.32894 Alpha virt. eigenvalues -- 17.37598 17.55475 23.84660 23.93207 49.93414 Alpha virt. eigenvalues -- 189.06448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960292 0.210015 -0.003979 -0.024326 -0.058517 -0.021844 2 C 0.210015 5.160131 0.077019 0.013122 0.419904 0.396663 3 S -0.003979 0.077019 15.908298 0.283630 -0.034570 -0.039774 4 H -0.024326 0.013122 0.283630 0.634417 0.004472 -0.010797 5 H -0.058517 0.419904 -0.034570 0.004472 0.558566 -0.027824 6 H -0.021844 0.396663 -0.039774 -0.010797 -0.027824 0.564394 7 O 0.188071 0.006799 -0.029958 0.001086 0.007112 -0.005680 8 H -0.010295 -0.028736 0.031446 -0.000195 0.000399 0.000130 9 H 0.407692 -0.022837 -0.013841 0.000039 -0.004258 0.006799 10 H 0.413192 -0.046228 0.015274 -0.000216 -0.000029 -0.006911 7 8 9 10 1 C 0.188071 -0.010295 0.407692 0.413192 2 C 0.006799 -0.028736 -0.022837 -0.046228 3 S -0.029958 0.031446 -0.013841 0.015274 4 H 0.001086 -0.000195 0.000039 -0.000216 5 H 0.007112 0.000399 -0.004258 -0.000029 6 H -0.005680 0.000130 0.006799 -0.006911 7 O 8.076730 0.274012 -0.042108 -0.053928 8 H 0.274012 0.471915 -0.010068 0.010680 9 H -0.042108 -0.010068 0.610692 -0.042561 10 H -0.053928 0.010680 -0.042561 0.598414 Mulliken charges: 1 1 C -0.060302 2 C -0.185851 3 S -0.193543 4 H 0.098768 5 H 0.134747 6 H 0.144846 7 O -0.422137 8 H 0.260711 9 H 0.110450 10 H 0.112311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162460 2 C 0.093741 3 S -0.094775 7 O -0.161426 APT charges: 1 1 C 0.438933 2 C 0.140409 3 S -0.146595 4 H 0.026207 5 H -0.014547 6 H -0.028484 7 O -0.598938 8 H 0.264924 9 H -0.050148 10 H -0.031763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357023 2 C 0.097378 3 S -0.120388 7 O -0.334013 Electronic spatial extent (au): = 444.5076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2548 Y= 0.8391 Z= 0.0216 Tot= 0.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9822 YY= -29.6536 ZZ= -32.8781 XY= -3.2317 XZ= 1.9558 YZ= -0.4505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8109 YY= 4.5177 ZZ= 1.2932 XY= -3.2317 XZ= 1.9558 YZ= -0.4505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5283 YYY= -5.8389 ZZZ= 1.9331 XYY= -0.7242 XXY= 2.9563 XXZ= -1.6415 XZZ= -1.4757 YZZ= 0.0190 YYZ= 0.3759 XYZ= -3.6511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9313 YYYY= -123.4601 ZZZZ= -65.4314 XXXY= -19.2504 XXXZ= -1.0833 YYYX= 5.8357 YYYZ= -2.3494 ZZZX= 2.1109 ZZZY= -1.2155 XXYY= -86.7995 XXZZ= -78.9715 YYZZ= -33.8814 XXYZ= -0.6649 YYXZ= 1.9838 ZZXY= 0.3040 N-N= 1.670596239392D+02 E-N=-1.643998759622D+03 KE= 5.521116424482D+02 Exact polarizability: 58.090 -3.439 50.996 0.426 0.464 44.449 Approx polarizability: 76.373 -5.960 75.784 -1.757 -1.148 66.486 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383777 -0.000220617 -0.000909735 2 6 0.001184390 0.002676328 -0.006892288 3 16 -0.000020178 0.000072957 -0.000029353 4 1 0.000007758 -0.000068467 0.000069823 5 1 -0.000961768 -0.003135926 0.001248080 6 1 -0.000226608 0.000408305 0.005636489 7 8 -0.000018308 -0.000031060 0.000044846 8 1 0.000006634 0.000000534 -0.000007528 9 1 -0.000013932 0.000006567 0.000704097 10 1 -0.000341764 0.000291378 0.000135568 ------------------------------------------------------------------- Cartesian Forces: Max 0.006892288 RMS 0.001845113 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 167.0994880841 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= -0.000135 0.000153 0.000079 Rot= 1.000000 0.000033 -0.000015 0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314679577 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28535561D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.22D+01 1.80D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 6.26D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.21D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.76D-04 2.99D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.56D-09 5.36D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.74D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85481 -19.13077 -10.22925 -10.21283 -7.94118 Alpha occ. eigenvalues -- -5.90493 -5.90153 -5.89519 -1.03588 -0.80457 Alpha occ. eigenvalues -- -0.71247 -0.61872 -0.52635 -0.47304 -0.46479 Alpha occ. eigenvalues -- -0.42408 -0.39033 -0.36030 -0.33207 -0.29447 Alpha occ. eigenvalues -- -0.25479 Alpha virt. eigenvalues -- -0.01120 0.00060 0.01817 0.02848 0.03435 Alpha virt. eigenvalues -- 0.04050 0.06386 0.06832 0.07142 0.08741 Alpha virt. eigenvalues -- 0.10004 0.10393 0.12722 0.14010 0.15797 Alpha virt. eigenvalues -- 0.16472 0.16920 0.18943 0.20683 0.22170 Alpha virt. eigenvalues -- 0.24046 0.24804 0.25877 0.27498 0.29666 Alpha virt. eigenvalues -- 0.31023 0.31949 0.33480 0.35846 0.37022 Alpha virt. eigenvalues -- 0.40879 0.42198 0.43527 0.45171 0.49285 Alpha virt. eigenvalues -- 0.50547 0.53416 0.55502 0.58290 0.60582 Alpha virt. eigenvalues -- 0.63224 0.64258 0.66642 0.69528 0.70337 Alpha virt. eigenvalues -- 0.76206 0.78394 0.81884 0.85765 0.89499 Alpha virt. eigenvalues -- 0.94303 0.97395 1.01782 1.05424 1.06148 Alpha virt. eigenvalues -- 1.10677 1.15972 1.22393 1.24530 1.30294 Alpha virt. eigenvalues -- 1.31101 1.37431 1.43830 1.47484 1.51536 Alpha virt. eigenvalues -- 1.52203 1.60400 1.66700 1.69710 1.73576 Alpha virt. eigenvalues -- 1.74485 1.78180 1.81022 1.86494 1.92552 Alpha virt. eigenvalues -- 1.98783 2.02505 2.06339 2.11600 2.13431 Alpha virt. eigenvalues -- 2.17034 2.19973 2.22918 2.24807 2.26409 Alpha virt. eigenvalues -- 2.30572 2.31883 2.33584 2.39387 2.43016 Alpha virt. eigenvalues -- 2.46321 2.53242 2.61461 2.70566 2.72328 Alpha virt. eigenvalues -- 2.75101 2.77465 2.79694 2.97204 3.13601 Alpha virt. eigenvalues -- 3.21397 3.24946 3.29829 3.34507 3.39040 Alpha virt. eigenvalues -- 3.41911 3.46812 3.51034 3.53822 3.55070 Alpha virt. eigenvalues -- 3.74899 3.90258 4.18925 4.21308 4.39564 Alpha virt. eigenvalues -- 5.04240 5.39623 5.76989 6.87462 6.97120 Alpha virt. eigenvalues -- 7.02077 7.14972 7.30947 7.90548 17.32894 Alpha virt. eigenvalues -- 17.37599 17.55476 23.84427 23.93158 49.93974 Alpha virt. eigenvalues -- 189.06444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960305 0.209401 -0.003052 -0.024214 -0.058054 -0.022264 2 C 0.209401 5.163591 0.075638 0.012830 0.419583 0.396557 3 S -0.003052 0.075638 15.908488 0.283845 -0.034417 -0.040165 4 H -0.024214 0.012830 0.283845 0.634235 0.004495 -0.010785 5 H -0.058054 0.419583 -0.034417 0.004495 0.558149 -0.027744 6 H -0.022264 0.396557 -0.040165 -0.010785 -0.027744 0.564721 7 O 0.187994 0.006678 -0.029487 0.001076 0.007140 -0.005705 8 H -0.009861 -0.028594 0.030833 -0.000165 0.000386 0.000154 9 H 0.407329 -0.022486 -0.013842 0.000036 -0.004264 0.006777 10 H 0.413402 -0.046438 0.015259 -0.000214 -0.000008 -0.006882 7 8 9 10 1 C 0.187994 -0.009861 0.407329 0.413402 2 C 0.006678 -0.028594 -0.022486 -0.046438 3 S -0.029487 0.030833 -0.013842 0.015259 4 H 0.001076 -0.000165 0.000036 -0.000214 5 H 0.007140 0.000386 -0.004264 -0.000008 6 H -0.005705 0.000154 0.006777 -0.006882 7 O 8.072448 0.276497 -0.042049 -0.053913 8 H 0.276497 0.470274 -0.009919 0.010630 9 H -0.042049 -0.009919 0.610415 -0.042527 10 H -0.053913 0.010630 -0.042527 0.598390 Mulliken charges: 1 1 C -0.060987 2 C -0.186761 3 S -0.193099 4 H 0.098860 5 H 0.134734 6 H 0.145335 7 O -0.420679 8 H 0.259766 9 H 0.110530 10 H 0.112301 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161844 2 C 0.093308 3 S -0.094239 7 O -0.160913 APT charges: 1 1 C 0.439226 2 C 0.140918 3 S -0.146807 4 H 0.026471 5 H -0.013731 6 H -0.029500 7 O -0.600622 8 H 0.265682 9 H -0.049962 10 H -0.031675 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.357589 2 C 0.097687 3 S -0.120336 7 O -0.334940 Electronic spatial extent (au): = 444.4749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2507 Y= 0.8463 Z= 0.0188 Tot= 0.8829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9712 YY= -29.6646 ZZ= -32.8700 XY= -3.2296 XZ= 1.9612 YZ= -0.4652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8026 YY= 4.5040 ZZ= 1.2986 XY= -3.2296 XZ= 1.9612 YZ= -0.4652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5530 YYY= -5.8134 ZZZ= 1.8927 XYY= -0.7267 XXY= 2.9277 XXZ= -1.6658 XZZ= -1.4827 YZZ= 0.0130 YYZ= 0.3708 XYZ= -3.6463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.8883 YYYY= -123.3417 ZZZZ= -65.5081 XXXY= -19.1887 XXXZ= -1.0494 YYYX= 5.8452 YYYZ= -2.4275 ZZZX= 2.1273 ZZZY= -1.2552 XXYY= -86.7270 XXZZ= -78.9832 YYZZ= -33.8659 XXYZ= -0.6786 YYXZ= 1.9827 ZZXY= 0.3151 N-N= 1.670994880841D+02 E-N=-1.644081629138D+03 KE= 5.521253399809D+02 Exact polarizability: 58.034 -3.461 50.834 0.422 0.506 44.528 Approx polarizability: 76.230 -5.971 75.531 -1.720 -1.113 66.600 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227288 0.000148431 0.000138971 2 6 0.000001319 -0.000042992 0.000011966 3 16 0.000037737 0.000019030 0.000005341 4 1 -0.000012806 -0.000004171 -0.000004261 5 1 -0.000018263 -0.000007608 0.000000538 6 1 -0.000003650 0.000009483 -0.000002904 7 8 -0.006303056 0.007229172 0.003630750 8 1 0.006444953 -0.007227636 -0.003728940 9 1 -0.000004368 -0.000040050 0.000010354 10 1 0.000085420 -0.000083658 -0.000061814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007229172 RMS 0.002664397 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 166.9968910651 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.07D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/44375/Gau-2082288.chk" B after Tr= 0.000135 -0.000153 -0.000079 Rot= 1.000000 -0.000033 0.000015 -0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -553.314684285 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.28262602D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.25D+01 1.78D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.28D+00 6.40D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.23D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 4.87D-04 2.86D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 1.60D-06 1.82D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.59D-09 4.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 1.20D-12 1.68D-07. 1 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 1.72D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 175 with 33 vectors. Isotropic polarizability for W= 0.000000 51.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85492 -19.13215 -10.22895 -10.21272 -7.94129 Alpha occ. eigenvalues -- -5.90503 -5.90163 -5.89530 -1.03199 -0.80418 Alpha occ. eigenvalues -- -0.71164 -0.61758 -0.52479 -0.47273 -0.46416 Alpha occ. eigenvalues -- -0.42384 -0.39016 -0.35963 -0.33190 -0.29374 Alpha occ. eigenvalues -- -0.25486 Alpha virt. eigenvalues -- -0.01144 0.00017 0.01819 0.02782 0.03412 Alpha virt. eigenvalues -- 0.04029 0.06382 0.06833 0.07138 0.08742 Alpha virt. eigenvalues -- 0.09980 0.10383 0.12720 0.13955 0.15792 Alpha virt. eigenvalues -- 0.16248 0.16844 0.18910 0.20703 0.22173 Alpha virt. eigenvalues -- 0.24057 0.24800 0.25879 0.27521 0.29662 Alpha virt. eigenvalues -- 0.31036 0.31941 0.33477 0.35840 0.37014 Alpha virt. eigenvalues -- 0.40749 0.42192 0.43516 0.45173 0.49238 Alpha virt. eigenvalues -- 0.50457 0.53371 0.55046 0.58107 0.60562 Alpha virt. eigenvalues -- 0.63126 0.64239 0.66648 0.69519 0.70318 Alpha virt. eigenvalues -- 0.76193 0.78383 0.81903 0.85695 0.89453 Alpha virt. eigenvalues -- 0.94331 0.97435 1.01866 1.05594 1.06137 Alpha virt. eigenvalues -- 1.10712 1.15990 1.22421 1.24537 1.30305 Alpha virt. eigenvalues -- 1.31044 1.37134 1.43784 1.47470 1.51688 Alpha virt. eigenvalues -- 1.52296 1.60403 1.66658 1.69722 1.73282 Alpha virt. eigenvalues -- 1.74365 1.78151 1.80897 1.86346 1.92268 Alpha virt. eigenvalues -- 1.98252 2.02423 2.05671 2.11271 2.13377 Alpha virt. eigenvalues -- 2.17092 2.19981 2.22758 2.24795 2.26327 Alpha virt. eigenvalues -- 2.30473 2.31802 2.33569 2.39372 2.42908 Alpha virt. eigenvalues -- 2.46372 2.53014 2.60962 2.70586 2.72334 Alpha virt. eigenvalues -- 2.74940 2.77425 2.79709 2.94281 3.13548 Alpha virt. eigenvalues -- 3.21331 3.24957 3.29754 3.34503 3.38927 Alpha virt. eigenvalues -- 3.41832 3.46764 3.50918 3.53804 3.54949 Alpha virt. eigenvalues -- 3.74894 3.90327 4.18933 4.21335 4.39569 Alpha virt. eigenvalues -- 5.04213 5.38587 5.72968 6.87518 6.97348 Alpha virt. eigenvalues -- 7.02126 7.14900 7.31598 7.90541 17.32889 Alpha virt. eigenvalues -- 17.37588 17.55464 23.84432 23.93220 49.92909 Alpha virt. eigenvalues -- 189.06435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959805 0.210156 -0.003710 -0.024287 -0.058224 -0.022381 2 C 0.210156 5.162446 0.076218 0.012859 0.419683 0.396888 3 S -0.003710 0.076218 15.908618 0.283811 -0.034322 -0.040233 4 H -0.024287 0.012859 0.283811 0.634243 0.004488 -0.010783 5 H -0.058224 0.419683 -0.034322 0.004488 0.558226 -0.027781 6 H -0.022381 0.396888 -0.040233 -0.010783 -0.027781 0.564690 7 O 0.188547 0.006155 -0.030482 0.001130 0.007113 -0.005707 8 H -0.010597 -0.028862 0.031996 -0.000229 0.000410 0.000134 9 H 0.407428 -0.022597 -0.013832 0.000041 -0.004244 0.006788 10 H 0.413367 -0.046391 0.015269 -0.000216 -0.000020 -0.006925 7 8 9 10 1 C 0.188547 -0.010597 0.407428 0.413367 2 C 0.006155 -0.028862 -0.022597 -0.046391 3 S -0.030482 0.031996 -0.013832 0.015269 4 H 0.001130 -0.000229 0.000041 -0.000216 5 H 0.007113 0.000410 -0.004244 -0.000020 6 H -0.005707 0.000134 0.006788 -0.006925 7 O 8.081093 0.271465 -0.042088 -0.053954 8 H 0.271465 0.473640 -0.010193 0.010710 9 H -0.042088 -0.010193 0.610933 -0.042617 10 H -0.053954 0.010710 -0.042617 0.598346 Mulliken charges: 1 1 C -0.060104 2 C -0.186556 3 S -0.193334 4 H 0.098943 5 H 0.134672 6 H 0.145311 7 O -0.423272 8 H 0.261527 9 H 0.110381 10 H 0.112431 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162709 2 C 0.093427 3 S -0.094390 7 O -0.161745 APT charges: 1 1 C 0.436972 2 C 0.140972 3 S -0.147200 4 H 0.026471 5 H -0.013824 6 H -0.029529 7 O -0.595820 8 H 0.263941 9 H -0.050152 10 H -0.031833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354988 2 C 0.097620 3 S -0.120729 7 O -0.331879 Electronic spatial extent (au): = 444.5834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2612 Y= 0.8344 Z= 0.0157 Tot= 0.8745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9980 YY= -29.6425 ZZ= -32.8882 XY= -3.2370 XZ= 1.9591 YZ= -0.4490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8218 YY= 4.5337 ZZ= 1.2881 XY= -3.2370 XZ= 1.9591 YZ= -0.4490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4876 YYY= -5.8520 ZZZ= 1.9102 XYY= -0.7195 XXY= 2.9886 XXZ= -1.6394 XZZ= -1.4631 YZZ= 0.0306 YYZ= 0.3457 XYZ= -3.6537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.9859 YYYY= -123.4068 ZZZZ= -65.5688 XXXY= -19.2795 XXXZ= -1.0854 YYYX= 5.8389 YYYZ= -2.3920 ZZZX= 2.1225 ZZZY= -1.2769 XXYY= -86.8426 XXZZ= -79.0153 YYZZ= -33.9184 XXYZ= -0.6993 YYXZ= 2.0006 ZZXY= 0.3042 N-N= 1.669968910651D+02 E-N=-1.643865574270D+03 KE= 5.520909709654D+02 Exact polarizability: 58.182 -3.479 51.035 0.401 0.548 44.569 Approx polarizability: 76.563 -6.055 75.875 -1.802 -1.027 66.686 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227169 -0.000153932 -0.000138625 2 6 -0.000001071 0.000042746 -0.000012651 3 16 -0.000038866 -0.000019287 -0.000002463 4 1 0.000012112 0.000005466 0.000007521 5 1 0.000018261 0.000007460 -0.000001847 6 1 0.000002218 -0.000007885 0.000002578 7 8 0.005842129 -0.006730280 -0.003368580 8 1 -0.005981727 0.006735754 0.003466251 9 1 0.000005475 0.000037504 -0.000011449 10 1 -0.000085700 0.000082454 0.000059264 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735754 RMS 0.002476955 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 2 ID= 20 Difference= 5.4343755892D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 3 ID= 23 Difference= 2.1041632637D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 128.4136 165.1191 271.0568 Red. masses -- 2.6401 1.2209 2.2238 Frc consts -- 0.0257 0.0196 0.0963 IR Inten -- 25.1763 46.2849 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.07 0.02 -0.01 -0.03 -0.12 0.03 0.12 2 6 0.01 0.11 -0.03 -0.02 -0.04 0.06 0.03 -0.01 -0.12 3 16 -0.12 -0.07 0.01 0.01 -0.00 -0.03 0.11 -0.00 0.03 4 1 0.24 0.39 0.47 0.64 0.42 0.44 0.22 0.20 0.23 5 1 0.04 0.06 -0.13 -0.04 0.01 0.19 -0.03 -0.08 -0.34 6 1 0.08 0.20 -0.04 -0.05 -0.18 0.06 0.17 0.22 -0.13 7 8 0.20 -0.05 -0.08 -0.08 0.03 -0.01 -0.12 -0.04 -0.07 8 1 0.48 0.14 0.01 0.10 0.02 0.30 -0.21 -0.01 -0.27 9 1 -0.15 0.24 0.06 0.11 -0.06 -0.03 -0.40 0.25 0.11 10 1 -0.07 -0.07 0.26 0.02 0.03 -0.13 -0.00 0.01 0.45 4 5 6 A A A Frequencies -- 390.3658 468.2901 648.4617 Red. masses -- 1.1116 2.6468 4.4825 Frc consts -- 0.0998 0.3420 1.1106 IR Inten -- 93.6988 10.6637 7.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.17 -0.10 0.10 -0.11 0.01 0.01 2 6 -0.01 -0.01 -0.01 0.14 0.11 0.06 -0.19 0.36 0.17 3 16 0.03 -0.00 0.00 -0.07 0.03 -0.02 0.14 -0.13 -0.05 4 1 -0.17 -0.20 -0.20 -0.07 0.04 -0.01 -0.11 -0.02 -0.01 5 1 0.01 -0.04 -0.05 0.01 -0.04 -0.39 -0.18 0.30 0.04 6 1 0.02 0.03 -0.01 0.35 0.54 0.04 -0.06 0.33 0.17 7 8 -0.04 -0.00 -0.04 -0.14 -0.08 -0.08 -0.03 -0.05 -0.00 8 1 0.56 0.14 0.73 -0.08 -0.16 0.17 -0.03 0.02 -0.13 9 1 -0.07 0.07 0.01 0.42 -0.14 0.11 0.29 -0.18 0.03 10 1 -0.03 -0.00 0.09 0.12 -0.06 -0.11 -0.40 -0.11 -0.42 7 8 9 A A A Frequencies -- 758.5352 902.3546 945.7964 Red. masses -- 1.2454 2.0161 1.4165 Frc consts -- 0.4222 0.9672 0.7465 IR Inten -- 1.8847 4.3931 20.0703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.10 0.07 -0.11 0.13 -0.06 -0.04 2 6 -0.07 -0.08 0.06 0.17 0.10 0.01 -0.08 0.09 -0.00 3 16 -0.00 0.01 0.00 -0.03 0.01 0.02 -0.00 -0.02 0.00 4 1 0.53 -0.34 -0.19 0.49 -0.35 -0.20 0.32 -0.26 -0.14 5 1 0.08 -0.31 -0.42 0.59 0.08 0.25 -0.08 0.10 0.02 6 1 0.00 0.44 0.02 -0.02 -0.06 0.01 -0.39 0.07 -0.02 7 8 0.04 0.05 -0.00 -0.05 -0.11 0.04 -0.00 0.03 -0.00 8 1 0.03 0.10 -0.11 0.02 -0.04 -0.01 -0.19 -0.24 0.18 9 1 0.14 -0.02 0.01 -0.22 -0.05 -0.10 -0.32 0.25 -0.05 10 1 -0.07 0.05 -0.15 -0.16 -0.04 -0.05 0.26 -0.13 0.47 10 11 12 A A A Frequencies -- 1065.3577 1074.9632 1183.5167 Red. masses -- 1.9227 3.0751 1.1366 Frc consts -- 1.2858 2.0936 0.9380 IR Inten -- 21.6008 85.3822 12.3993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.14 0.13 0.26 -0.11 0.02 0.07 -0.02 2 6 0.09 -0.04 0.17 -0.08 -0.08 0.06 -0.06 -0.01 -0.04 3 16 0.01 0.01 -0.02 0.02 0.00 -0.02 -0.00 0.00 0.01 4 1 -0.38 0.32 0.17 -0.29 0.27 0.15 0.07 -0.04 -0.02 5 1 0.18 -0.19 -0.15 0.09 -0.23 -0.21 0.03 -0.03 -0.02 6 1 0.04 0.36 0.14 -0.39 0.35 0.01 0.47 -0.17 -0.01 7 8 0.03 0.06 0.00 -0.06 -0.20 0.09 0.02 -0.01 0.01 8 1 -0.17 -0.20 0.16 0.11 0.01 -0.05 -0.26 -0.39 0.25 9 1 -0.31 0.23 -0.15 0.04 0.29 -0.09 0.28 0.41 -0.00 10 1 -0.12 -0.27 0.22 0.26 0.31 0.07 -0.32 -0.31 -0.02 13 14 15 A A A Frequencies -- 1235.6424 1310.8273 1386.3111 Red. masses -- 1.1942 1.2918 1.1793 Frc consts -- 1.0743 1.3078 1.3353 IR Inten -- 4.6695 22.4268 7.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.10 0.03 -0.06 -0.04 -0.01 -0.09 -0.03 2 6 -0.05 -0.00 -0.04 -0.13 0.05 0.02 0.02 0.02 -0.02 3 16 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 4 1 -0.13 0.13 0.07 -0.04 0.04 0.02 -0.01 0.00 0.00 5 1 0.74 -0.21 0.06 0.51 -0.17 -0.03 0.09 -0.02 -0.05 6 1 -0.45 0.01 -0.06 0.62 -0.19 0.07 -0.20 -0.10 -0.03 7 8 0.01 0.02 -0.03 -0.02 -0.00 0.01 -0.04 0.01 0.05 8 1 -0.10 -0.13 0.08 0.13 0.20 -0.13 0.25 0.42 -0.26 9 1 0.08 -0.15 0.10 -0.18 -0.05 -0.04 0.48 0.55 -0.01 10 1 -0.20 -0.18 -0.06 0.32 0.18 0.12 -0.06 -0.24 0.15 16 17 18 A A A Frequencies -- 1412.0815 1455.1340 1496.6032 Red. masses -- 1.2402 1.0946 1.0861 Frc consts -- 1.4570 1.3656 1.4333 IR Inten -- 36.8834 9.4524 2.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.01 0.01 -0.01 -0.01 -0.04 0.06 -0.05 2 6 0.01 0.02 -0.01 -0.04 -0.06 -0.05 -0.01 0.00 0.00 3 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 5 1 0.12 0.03 0.08 0.06 0.22 0.67 -0.03 -0.00 -0.04 6 1 -0.10 0.04 -0.02 0.19 0.66 -0.07 0.03 -0.03 0.01 7 8 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 8 1 -0.18 -0.31 0.19 0.04 0.07 -0.04 -0.01 -0.00 -0.00 9 1 0.43 0.25 0.04 0.05 0.03 -0.00 0.45 -0.54 -0.02 10 1 0.45 0.58 0.02 -0.00 -0.07 0.05 0.06 -0.18 0.68 19 20 21 A A A Frequencies -- 2672.8875 3001.8460 3055.9725 Red. masses -- 1.0387 1.0661 1.0696 Frc consts -- 4.3722 5.6602 5.8853 IR Inten -- 0.7861 44.9381 4.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.07 -0.03 0.03 0.03 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.02 3 16 0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.14 -0.64 0.76 0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.00 0.01 -0.00 0.01 0.06 -0.03 0.18 0.59 -0.26 6 1 -0.00 -0.00 -0.01 0.00 -0.01 -0.05 -0.03 0.02 0.51 7 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 -0.00 -0.05 0.00 0.94 0.00 0.00 -0.18 10 1 -0.00 0.00 0.00 0.23 -0.21 -0.11 0.35 -0.32 -0.15 22 23 24 A A A Frequencies -- 3067.8397 3115.4349 3789.7542 Red. masses -- 1.0876 1.1056 1.0657 Frc consts -- 6.0311 6.3222 9.0180 IR Inten -- 33.5642 9.4942 27.6211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 0.01 0.04 0.00 0.02 0.03 -0.09 -0.00 0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.14 -0.44 0.19 -0.15 -0.48 0.19 0.00 0.00 -0.00 6 1 0.01 -0.01 -0.23 -0.03 0.06 0.83 0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.02 8 1 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.62 0.70 0.36 9 1 0.00 0.00 -0.24 -0.00 0.00 0.11 0.00 0.00 -0.00 10 1 0.57 -0.51 -0.23 -0.05 0.04 0.02 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.652084 534.215112 628.065809 X 0.999563 -0.020081 0.021710 Y 0.020267 0.999760 -0.008371 Z -0.021537 0.008807 0.999729 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58266 0.16213 0.13791 Rotational constants (GHZ): 12.14071 3.37830 2.87349 Zero-point vibrational energy 209361.8 (Joules/Mol) 50.03868 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.76 237.57 389.99 561.65 673.76 (Kelvin) 932.99 1091.36 1298.29 1360.79 1532.81 1546.63 1702.82 1777.81 1885.99 1994.59 2031.67 2093.61 2153.28 3845.69 4318.99 4396.86 4413.94 4482.42 5452.61 Zero-point correction= 0.079742 (Hartree/Particle) Thermal correction to Energy= 0.085349 Thermal correction to Enthalpy= 0.086293 Thermal correction to Gibbs Free Energy= 0.050960 Sum of electronic and zero-point Energies= -553.235037 Sum of electronic and thermal Energies= -553.229430 Sum of electronic and thermal Enthalpies= -553.228486 Sum of electronic and thermal Free Energies= -553.263819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.557 18.431 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.415 Vibrational 51.780 12.469 9.972 Vibration 1 0.611 1.925 2.970 Vibration 2 0.624 1.885 2.490 Vibration 3 0.675 1.727 1.589 Vibration 4 0.758 1.491 0.999 Vibration 5 0.825 1.320 0.742 Q Log10(Q) Ln(Q) Total Bot 0.363013D-23 -23.440077 -53.972772 Total V=0 0.173193D+14 13.238531 30.482845 Vib (Bot) 0.167656D-35 -35.775581 -82.376320 Vib (Bot) 1 0.158819D+01 0.200904 0.462598 Vib (Bot) 2 0.122241D+01 0.087215 0.200820 Vib (Bot) 3 0.712607D+00 -0.147150 -0.338825 Vib (Bot) 4 0.459784D+00 -0.337446 -0.776999 Vib (Bot) 5 0.360710D+00 -0.442842 -1.019682 Vib (V=0) 0.799885D+01 0.903027 2.079297 Vib (V=0) 1 0.216504D+01 0.335466 0.772439 Vib (V=0) 2 0.182071D+01 0.260241 0.599226 Vib (V=0) 3 0.137052D+01 0.136886 0.315192 Vib (V=0) 4 0.117927D+01 0.071611 0.164891 Vib (V=0) 5 0.111653D+01 0.047871 0.110227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.799451D+05 4.902792 11.289095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000027 -0.000000108 -0.000000271 2 6 -0.000000120 0.000000047 -0.000000555 3 16 -0.000000018 0.000000110 0.000001461 4 1 -0.000000320 0.000000630 0.000001677 5 1 0.000000027 -0.000000024 -0.000000616 6 1 -0.000000732 0.000000813 -0.000000151 7 8 -0.000000559 0.000000564 0.000000260 8 1 0.000000737 -0.000000637 0.000000406 9 1 0.000000811 -0.000000963 -0.000000648 10 1 0.000000200 -0.000000432 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001677 RMS 0.000000682 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -1.2824048723408 0.5193852922144 -0.3136218497394 C 0.0507298323907 0.9284638966844 0.2991924337489 S 1.4246069464896 -0.2415189443333 -0.0865688976199 H 1.2057041380916 -1.0937039121758 0.9281798517584 H 0.3675729564968 1.8921939026417 -0.1040178562018 H -0.0248737439840 1.0228084226009 1.3816933352903 O -1.7443675151798 -0.7409868963766 0.1465720983169 H -1.1370721321035 -1.4136102899039 -0.1866780156260 H -1.2087846436784 0.5315853508254 -1.4074989167463 H -2.0468156584598 1.2433404110067 -0.0197782380780 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.891054 Inertia moments : X= 148.65208 , Y= 534.21511 , Z= 628.06581 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 13,j= 23,k= 23 - Fjik is NULL while Fijk = -1.90925939 cm^-1 WARNING: Unreliable QUARTIC force constant i= 8,j= 8,k= 9,l= 9 - Fjjii is NULL while Fiijj = 0.11293848 cm^-1 Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 8,j= 12 - Pji(X) is NULL while Pij(X) = -0.00373868 ================================================== 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 -0.165851D-02 0.000000D+00 3 0.399342D-02 0.293762D-01 0.000000D+00 4 0.132697D-02 -0.324782D-01 -0.119583D-02 0.000000D+00 5 0.614538D-02 0.509111D-02 -0.263385D-01 -0.213848D-01 0.000000D+00 6 0.000000D+00 0.000000D+00 -0.266425D-02 0.389744D-02 0.000000D+00 7 0.136778D-01 0.137349D+00 -0.522597D+00 -0.364083D+00 0.360003D+00 8 -0.521827D-01 -0.902365D+00 -0.216829D+00 0.104397D+00 0.229034D-01 9 0.207295D+00 -0.906222D-01 0.137566D+00 0.155582D+00 -0.170945D+00 10 -0.317456D+00 0.474382D-01 0.167239D-01 0.567116D-01 -0.583089D+00 11 -0.143099D+00 0.229371D+00 -0.263438D-01 0.310939D-01 -0.402003D-01 12 0.114184D+00 -0.217909D-01 -0.115582D-02 0.656123D-02 0.141905D+00 13 0.269308D+00 0.101541D+00 -0.356585D-01 0.955021D-01 -0.325860D+00 14 0.912835D-01 0.108607D+00 -0.923192D-01 0.260615D+00 0.311734D-01 15 -0.140375D+00 0.120897D+00 -0.777474D-01 0.362011D+00 0.274420D+00 16 0.183187D+00 -0.131033D-01 -0.172049D+00 -0.784094D-01 -0.340384D+00 17 -0.364302D-01 0.233603D-01 -0.151800D+00 0.114727D+00 0.641561D-01 18 -0.838762D-01 -0.136682D+00 0.390857D+00 -0.489211D+00 0.588792D-01 19 0.516538D-01 -0.456778D-01 -0.947637D-01 -0.730789D-02 -0.116912D+00 20 0.124647D+00 -0.714972D-01 0.258208D+00 -0.273495D+00 0.461020D-01 21 0.473774D+00 -0.626390D-02 0.800510D-02 -0.617179D-01 -0.627206D-01 22 -0.102788D+00 -0.534665D-01 0.247178D-01 -0.216165D+00 -0.196494D+00 23 0.197079D+00 0.273160D-01 -0.436050D-01 0.171562D+00 0.634879D-01 24 0.676326D-02 -0.156151D-01 -0.106346D-01 -0.983428D-01 -0.135041D+00 6 7 8 9 10 6 0.000000D+00 7 -0.338291D-02 0.000000D+00 8 0.160069D-01 0.267799D-01 0.000000D+00 9 -0.481572D-02 -0.384580D+00 -0.170464D-01 0.000000D+00 10 -0.221064D-02 0.639689D-01 0.567704D-02 0.609005D-01 0.000000D+00 11 -0.325386D-01 -0.158753D+00 0.131095D+00 0.892154D-01 -0.585056D-01 12 -0.130184D+00 0.110590D+00 0.129358D+00 -0.250978D-01 -0.349053D-01 13 0.460422D-01 0.215290D+00 0.513297D-01 -0.375935D-01 0.783770D-01 14 0.177120D+00 0.545096D-01 -0.495553D-01 0.000000D+00 -0.120960D+00 15 0.262115D+00 -0.533615D-01 -0.588326D-01 -0.145971D+00 -0.290418D-02 16 0.229375D+00 -0.189981D-01 -0.332634D-01 0.207315D+00 -0.647709D-01 17 0.288576D+00 0.385290D-01 0.684920D-01 -0.315892D-02 0.127714D+00 18 0.341303D+00 -0.442335D-02 0.653085D-01 -0.298114D-01 -0.216142D-01 19 0.529946D-01 -0.621919D-01 -0.297665D-01 0.505265D-01 -0.109765D+00 20 -0.997196D-02 -0.116756D-01 0.107199D-01 -0.266017D-01 0.538729D-01 21 0.260478D+00 -0.830650D-02 0.519053D-01 -0.177854D+00 0.267946D+00 22 -0.187516D+00 -0.395445D-01 -0.530165D-01 0.162407D+00 -0.168436D+00 23 -0.549761D+00 -0.113539D-01 0.190586D-01 -0.111017D+00 0.106730D+00 24 -0.388390D+00 0.226250D-01 -0.373372D-02 0.500630D-01 0.280482D-01 11 12 13 14 15 11 0.000000D+00 12 -0.912292D-01 0.000000D+00 13 0.786551D-01 -0.126836D+00 0.000000D+00 14 -0.132027D+00 0.168434D+00 0.560557D-01 0.000000D+00 15 -0.142671D+00 -0.851307D-01 0.249478D+00 -0.276235D+00 0.000000D+00 16 0.644361D-01 0.809755D-02 -0.135171D+00 0.615909D-01 0.214183D+00 17 0.402663D-01 -0.608234D-01 -0.337969D-01 0.150289D+00 -0.174247D-01 18 0.293406D-01 0.123140D+00 0.252727D-01 0.122333D-01 -0.110559D+00 19 0.555411D-01 -0.756094D-01 -0.158125D+00 -0.107780D+00 -0.246595D+00 20 -0.528025D-01 0.132169D+00 0.108306D+00 -0.198031D+00 0.243782D+00 21 0.147583D+00 -0.144277D+00 -0.271937D+00 -0.133592D+00 0.143359D+00 22 -0.161348D-01 -0.344978D-01 0.116511D+00 -0.398459D+00 0.168334D-01 23 0.446943D-01 -0.215799D-01 -0.152886D+00 0.659163D-01 -0.589620D-01 24 0.348398D-01 -0.727222D-01 0.437140D-01 -0.267243D+00 0.105637D+00 16 17 18 19 20 16 0.000000D+00 17 0.925795D-01 0.000000D+00 18 0.338162D-01 0.848230D-01 0.000000D+00 19 -0.152130D+00 -0.546890D-01 0.111138D+00 0.000000D+00 20 -0.233679D-01 0.598830D-01 -0.397411D-01 -0.144031D-01 0.000000D+00 21 -0.175770D+00 0.819365D-01 0.948059D-01 0.508787D-02 -0.101799D+00 22 -0.165885D+00 0.588697D-01 0.312924D-01 0.269236D+00 -0.156724D+00 23 -0.319694D-01 -0.406076D-01 -0.940103D-01 -0.260120D+00 0.121849D+00 24 -0.885821D-01 0.865026D-01 -0.701051D-01 0.167051D+00 -0.141774D+00 21 22 23 24 21 0.000000D+00 22 -0.109928D-01 0.000000D+00 23 0.870375D-02 -0.305868D-01 0.000000D+00 24 -0.622432D-01 0.111024D+00 -0.115252D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.112369D-02 0.000000D+00 3 0.000000D+00 -0.538841D-02 0.000000D+00 4 0.100745D-02 0.129442D-01 0.460024D-02 0.000000D+00 5 0.335765D-02 0.191513D-02 -0.280200D-01 -0.106936D-01 0.000000D+00 6 -0.223658D-02 -0.330419D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 0.573974D-02 0.992206D-01 -0.517403D+00 -0.296887D+00 0.252711D+00 8 -0.119585D-01 0.311025D+00 0.258819D-01 -0.642080D-01 0.487207D-02 9 0.407658D-01 0.146102D-01 -0.178255D+00 -0.252636D+00 0.400503D+00 10 -0.720994D-01 -0.104834D+00 -0.129180D+00 -0.243174D+00 0.398724D+00 11 -0.277866D-01 0.606672D+00 -0.136074D+00 0.140425D+00 -0.270904D+00 12 0.233770D-01 -0.151459D+00 0.338465D+00 -0.320106D+00 0.933827D-01 13 0.391039D-01 0.426805D+00 -0.788709D-01 0.218680D+00 0.240599D+00 14 0.124754D-01 0.140577D+00 0.261393D-01 0.113861D+00 0.698889D-01 15 -0.192097D-01 0.524018D-01 0.114322D+00 0.442638D-01 0.193481D+00 16 0.416769D-01 -0.220457D+00 -0.105416D+00 -0.225991D+00 -0.429850D+00 17 -0.105763D-02 -0.317263D-01 0.118999D+00 -0.168009D+00 -0.887294D-01 18 -0.594857D-01 0.288273D-01 -0.914263D-02 0.104959D+00 0.174020D+00 19 0.375473D-01 -0.455284D-01 -0.732679D-01 -0.968210D-01 -0.224498D+00 20 0.101808D+00 0.514925D-01 -0.377913D-01 0.161568D+00 0.170553D+00 21 0.626185D+00 0.181477D-01 -0.279341D-01 0.498627D-02 -0.429023D-01 22 -0.100663D+00 0.432537D-01 -0.144261D+00 0.308978D-01 -0.225095D+00 23 0.216545D+00 -0.319393D-02 0.540190D-01 -0.154523D-01 0.947764D-01 24 0.949150D-01 0.289250D-01 -0.522053D-01 0.827537D-02 -0.920058D-01 6 7 8 9 10 6 0.000000D+00 7 0.671194D-02 0.000000D+00 8 -0.430913D-02 0.107777D-02 0.000000D+00 9 -0.494367D-02 0.315132D+00 0.913743D-01 0.000000D+00 10 -0.443277D-02 -0.574677D-01 0.568364D-01 -0.807619D-01 0.000000D+00 11 -0.311833D-01 0.149176D+00 0.321221D+00 -0.266393D-01 0.495938D-01 12 -0.831095D-01 -0.159061D+00 0.449229D+00 0.169859D+00 -0.954169D-01 13 0.396295D-01 -0.222213D+00 -0.823691D-02 -0.106285D-01 -0.192647D-01 14 0.114330D+00 -0.426908D-01 -0.110161D+00 0.615608D-01 -0.333356D-01 15 0.186588D+00 0.265904D-01 -0.105527D+00 0.174613D+00 -0.560634D-01 16 0.188342D+00 0.688196D-01 0.287931D-01 -0.176082D+00 0.618956D-01 17 0.246755D+00 -0.351964D-01 0.197041D+00 -0.912986D-01 -0.465476D-01 18 0.330493D+00 -0.300961D-01 0.120285D+00 0.912943D-01 0.638923D-01 19 0.868796D-01 0.837029D-01 -0.272354D-02 -0.742630D-01 0.278199D-02 20 0.192530D-02 -0.377166D-02 -0.632851D-01 0.173125D+00 -0.172984D+00 21 -0.172955D+00 0.138368D-01 -0.490221D-01 0.217183D+00 -0.333654D+00 22 0.770814D-01 0.332534D-01 -0.450798D-01 -0.616531D-01 0.238715D-01 23 0.495070D+00 0.234745D-01 -0.292837D-01 0.941931D-01 -0.151472D+00 24 0.211144D+00 -0.446237D-01 -0.231407D-02 0.423171D-01 -0.125014D-01 11 12 13 14 15 11 0.000000D+00 12 -0.132639D+00 0.000000D+00 13 -0.537512D-01 0.552204D-01 0.000000D+00 14 -0.616872D-01 -0.255910D+00 -0.569978D-01 0.000000D+00 15 -0.174181D+00 -0.121375D+00 -0.133475D+00 0.256688D+00 0.000000D+00 16 -0.153303D+00 0.191437D+00 0.155265D+00 0.116408D+00 0.178303D+00 17 -0.156787D-01 -0.185696D+00 -0.354680D-01 -0.123809D+00 -0.112555D+00 18 0.271025D+00 0.258105D+00 0.182915D-01 -0.101404D+00 0.739990D-01 19 -0.952853D-01 -0.877675D-02 0.362871D-02 0.498636D-01 -0.225143D+00 20 0.110089D+00 0.298083D+00 -0.931348D-01 0.153792D+00 -0.126288D+00 21 -0.164419D+00 0.744107D-01 0.361305D+00 0.176150D+00 -0.146613D+00 22 0.202199D-01 -0.165486D-01 -0.162132D-01 0.175498D+00 -0.365565D+00 23 -0.418059D-01 0.106158D+00 0.328140D-01 -0.908644D-01 -0.821926D-01 24 -0.428789D-01 0.640604D-01 0.931904D-01 -0.987341D-01 -0.306947D+00 16 17 18 19 20 16 0.000000D+00 17 0.927763D-01 0.000000D+00 18 0.832696D-02 0.103994D+00 0.000000D+00 19 -0.673778D-01 0.997515D-01 -0.617633D-01 0.000000D+00 20 -0.437416D-01 -0.912092D-01 0.153461D+00 -0.182882D+00 0.000000D+00 21 0.226658D+00 0.154168D+00 0.671752D-01 0.673803D-01 0.000000D+00 22 -0.322207D+00 0.333577D+00 -0.198099D-01 0.873633D-01 -0.103664D+00 23 0.399343D-02 -0.477144D+00 -0.280200D+00 -0.784400D-01 0.266415D-01 24 -0.174709D+00 0.207922D-01 -0.159074D+00 -0.740866D-01 -0.155668D+00 21 22 23 24 21 0.000000D+00 22 0.336077D-01 0.000000D+00 23 -0.659878D-01 0.167470D+00 0.000000D+00 24 0.113019D+00 -0.291643D+00 -0.417046D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.171440D-02 0.000000D+00 3 0.676789D-02 0.374538D-02 0.000000D+00 4 0.458131D-02 -0.131073D-02 -0.397972D-02 0.000000D+00 5 -0.112716D-02 -0.193697D-02 -0.730912D-02 0.211231D-02 0.000000D+00 6 0.109974D-02 -0.237231D-02 -0.109443D-02 0.183846D-02 0.000000D+00 7 0.136502D-01 0.000000D+00 -0.947898D-01 -0.428264D-01 0.000000D+00 8 -0.709526D-01 -0.488268D-01 -0.260551D-01 -0.453042D-01 -0.134754D-01 9 0.289479D+00 -0.132335D-02 0.608181D+00 0.302660D+00 0.201570D+00 10 -0.424917D+00 0.575720D-01 -0.747082D-01 -0.988750D-01 -0.893674D-01 11 -0.196369D+00 0.231444D+00 0.509422D+00 -0.216925D+00 0.709935D-01 12 0.151154D+00 0.393598D+00 0.140976D+00 -0.556445D+00 -0.111456D+00 13 0.402309D+00 0.482842D-01 -0.304891D+00 -0.279530D+00 -0.172305D+00 14 0.137058D+00 -0.531370D-01 -0.105169D+00 0.468071D-01 -0.125226D-01 15 -0.217301D+00 -0.422891D-01 0.278266D-01 0.118806D+00 0.505755D-01 16 0.246003D+00 0.112487D-01 0.222043D-01 0.280984D-01 0.000000D+00 17 -0.625963D-01 0.158059D+00 0.560963D-01 -0.203546D+00 -0.385801D-01 18 -0.248422D-01 0.714579D-01 0.100268D+00 -0.136482D+00 -0.856153D-02 19 0.163315D-01 -0.103132D-01 0.947701D-01 0.742237D-01 0.382002D-01 20 0.454005D-02 -0.435038D-01 -0.169566D-01 0.111893D-01 0.114617D-01 21 -0.458213D+00 0.694417D-02 0.756284D-02 -0.187546D-01 -0.832342D-02 22 0.255049D-01 -0.248469D-01 0.273362D-01 0.257290D-01 0.816538D-02 23 -0.101323D+00 -0.682313D-02 0.108390D-01 0.421116D-01 0.161945D-01 24 -0.185983D+00 0.164060D-01 -0.489030D-01 -0.616347D-01 -0.389123D-01 6 7 8 9 10 6 0.000000D+00 7 0.567982D-02 0.000000D+00 8 0.000000D+00 0.574773D-01 0.000000D+00 9 -0.729213D-02 0.473867D+00 0.390045D-01 0.000000D+00 10 -0.613978D-02 0.460998D+00 0.905139D-01 0.150001D+00 0.000000D+00 11 -0.317709D-01 -0.217241D-01 -0.558222D+00 0.213275D-01 0.251358D+00 12 -0.106642D+00 -0.765784D-01 0.588152D-01 -0.357948D-01 -0.147294D+00 13 0.481222D-01 0.211288D+00 -0.341098D+00 0.409841D-01 0.902825D-01 14 0.136914D+00 -0.158660D-01 -0.199574D+00 0.189606D+00 -0.128997D+00 15 0.213875D+00 -0.127858D-01 -0.392133D-01 -0.948750D-01 -0.254612D-01 16 0.202519D+00 -0.771400D-01 0.208661D+00 0.147270D+00 0.389057D+00 17 0.264246D+00 -0.101587D+00 -0.291510D-01 -0.938692D-01 0.290679D-01 18 0.346860D+00 0.796419D-01 0.117915D-01 -0.547902D-01 -0.246565D+00 19 0.818340D-01 -0.222222D-01 0.779742D-01 0.663129D-02 0.133995D+00 20 0.000000D+00 0.910693D-01 -0.281772D-01 -0.111854D+00 -0.495434D-01 21 -0.872699D-01 0.118959D-01 -0.397794D-01 0.128299D+00 -0.149527D+00 22 0.230780D-01 -0.571555D-02 0.172239D-02 -0.316437D-01 0.177182D+00 23 0.291643D+00 0.363679D-01 0.101051D-01 0.179570D-01 -0.730816D-01 24 0.916466D-01 -0.169204D-01 -0.552850D-01 0.867595D-01 -0.165954D-02 11 12 13 14 15 11 0.000000D+00 12 -0.572648D-02 0.000000D+00 13 -0.199942D-01 0.132378D+00 0.000000D+00 14 -0.219516D+00 0.876554D-01 -0.541560D-01 0.000000D+00 15 0.382699D-01 0.183538D+00 -0.354037D+00 0.965557D-01 0.000000D+00 16 -0.119126D+00 -0.665283D-02 0.693937D-01 0.314159D+00 -0.298915D+00 17 -0.970637D-01 0.736435D-01 0.386653D-01 -0.264638D+00 -0.767387D-01 18 0.230051D+00 -0.337892D+00 0.160181D+00 -0.155581D-01 0.196884D+00 19 0.510449D-01 0.104193D+00 0.143483D+00 -0.957756D-01 0.219652D-01 20 0.139498D+00 -0.108163D+00 -0.542646D-01 0.541027D+00 -0.209845D+00 21 -0.707057D-01 0.614823D-01 0.218836D+00 -0.900795D-01 -0.994587D-01 22 -0.378510D-02 -0.163485D+00 0.243303D+00 0.117280D-01 0.160555D+00 23 -0.673112D-01 0.115328D-01 -0.652971D-01 0.296124D+00 0.182657D+00 24 -0.574949D-01 -0.113514D+00 0.249946D+00 -0.198411D+00 0.196736D+00 16 17 18 19 20 16 0.000000D+00 17 -0.125671D+00 0.000000D+00 18 -0.381100D-01 -0.127538D+00 0.000000D+00 19 0.141586D+00 -0.428162D+00 0.223662D+00 0.000000D+00 20 -0.281999D+00 -0.506734D-01 -0.222564D-01 0.305786D+00 0.000000D+00 21 0.207425D-01 -0.170321D+00 -0.163319D+00 -0.743440D-01 0.780382D-02 22 0.244125D-01 -0.796405D-01 0.136913D+00 -0.451591D-01 -0.144083D+00 23 0.368892D+00 0.151536D+00 0.437089D+00 -0.694137D-01 -0.179935D+00 24 -0.215523D-01 0.410968D+00 0.270216D-02 0.312106D+00 0.408693D+00 21 22 23 24 21 0.000000D+00 22 0.484575D-01 0.000000D+00 23 0.347450D-01 -0.109686D+00 0.000000D+00 24 -0.543499D-01 -0.438279D-01 0.571625D-01 0.000000D+00 272 Coriolis couplings larger than .100D-02 along the X axis 271 Coriolis couplings larger than .100D-02 along the Y axis 270 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553315D+03 : : (cm-1): -0.252109D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 -0.00166 x 3 1 0.00399 x 3 2 0.02938 x 4 1 0.00133 x 4 2 -0.03248 x 4 3 -0.00120 x 5 1 0.00615 x 5 2 0.00509 x 5 3 -0.02634 x 5 4 -0.02138 x 6 3 -0.00266 x 6 4 0.00390 x 7 1 0.01368 x 7 2 0.13735 x 7 3 -0.52260 x 7 4 -0.36408 x 7 5 0.36000 x 7 6 -0.00338 x 8 1 -0.05218 x 8 2 -0.90236 x 8 3 -0.21683 x 8 4 0.10440 x 8 5 0.02290 x 8 6 0.01601 x 8 7 0.02678 x 9 1 0.20730 x 9 2 -0.09062 x 9 3 0.13757 x 9 4 0.15558 x 9 5 -0.17094 x 9 6 -0.00482 x 9 7 -0.38458 x 9 8 -0.01705 x 10 1 -0.31746 x 10 2 0.04744 x 10 3 0.01672 x 10 4 0.05671 x 10 5 -0.58309 x 10 6 -0.00221 x 10 7 0.06397 x 10 8 0.00568 x 10 9 0.06090 x 11 1 -0.14310 x 11 2 0.22937 x 11 3 -0.02634 x 11 4 0.03109 x 11 5 -0.04020 x 11 6 -0.03254 x 11 7 -0.15875 x 11 8 0.13110 x 11 9 0.08922 x 11 10 -0.05851 x 12 1 0.11418 x 12 2 -0.02179 x 12 3 -0.00116 x 12 4 0.00656 x 12 5 0.14190 x 12 6 -0.13018 x 12 7 0.11059 x 12 8 0.12936 x 12 9 -0.02510 x 12 10 -0.03491 x 12 11 -0.09123 x 13 1 0.26931 x 13 2 0.10154 x 13 3 -0.03566 x 13 4 0.09550 x 13 5 -0.32586 x 13 6 0.04604 x 13 7 0.21529 x 13 8 0.05133 x 13 9 -0.03759 x 13 10 0.07838 x 13 11 0.07866 x 13 12 -0.12684 x 14 1 0.09128 x 14 2 0.10861 x 14 3 -0.09232 x 14 4 0.26061 x 14 5 0.03117 x 14 6 0.17712 x 14 7 0.05451 x 14 8 -0.04956 x 14 10 -0.12096 x 14 11 -0.13203 x 14 12 0.16843 x 14 13 0.05606 x 15 1 -0.14037 x 15 2 0.12090 x 15 3 -0.07775 x 15 4 0.36201 x 15 5 0.27442 x 15 6 0.26212 x 15 7 -0.05336 x 15 8 -0.05883 x 15 9 -0.14597 x 15 10 -0.00290 x 15 11 -0.14267 x 15 12 -0.08513 x 15 13 0.24948 x 15 14 -0.27623 x 16 1 0.18319 x 16 2 -0.01310 x 16 3 -0.17205 x 16 4 -0.07841 x 16 5 -0.34038 x 16 6 0.22938 x 16 7 -0.01900 x 16 8 -0.03326 x 16 9 0.20731 x 16 10 -0.06477 x 16 11 0.06444 x 16 12 0.00810 x 16 13 -0.13517 x 16 14 0.06159 x 16 15 0.21418 x 17 1 -0.03643 x 17 2 0.02336 x 17 3 -0.15180 x 17 4 0.11473 x 17 5 0.06416 x 17 6 0.28858 x 17 7 0.03853 x 17 8 0.06849 x 17 9 -0.00316 x 17 10 0.12771 x 17 11 0.04027 x 17 12 -0.06082 x 17 13 -0.03380 x 17 14 0.15029 x 17 15 -0.01742 x 17 16 0.09258 x 18 1 -0.08388 x 18 2 -0.13668 x 18 3 0.39086 x 18 4 -0.48921 x 18 5 0.05888 x 18 6 0.34130 x 18 7 -0.00442 x 18 8 0.06531 x 18 9 -0.02981 x 18 10 -0.02161 x 18 11 0.02934 x 18 12 0.12314 x 18 13 0.02527 x 18 14 0.01223 x 18 15 -0.11056 x 18 16 0.03382 x 18 17 0.08482 x 19 1 0.05165 x 19 2 -0.04568 x 19 3 -0.09476 x 19 4 -0.00731 x 19 5 -0.11691 x 19 6 0.05299 x 19 7 -0.06219 x 19 8 -0.02977 x 19 9 0.05053 x 19 10 -0.10977 x 19 11 0.05554 x 19 12 -0.07561 x 19 13 -0.15812 x 19 14 -0.10778 x 19 15 -0.24659 x 19 16 -0.15213 x 19 17 -0.05469 x 19 18 0.11114 x 20 1 0.12465 x 20 2 -0.07150 x 20 3 0.25821 x 20 4 -0.27350 x 20 5 0.04610 x 20 6 -0.00997 x 20 7 -0.01168 x 20 8 0.01072 x 20 9 -0.02660 x 20 10 0.05387 x 20 11 -0.05280 x 20 12 0.13217 x 20 13 0.10831 x 20 14 -0.19803 x 20 15 0.24378 x 20 16 -0.02337 x 20 17 0.05988 x 20 18 -0.03974 x 20 19 -0.01440 x 21 1 0.47377 x 21 2 -0.00626 x 21 3 0.00801 x 21 4 -0.06172 x 21 5 -0.06272 x 21 6 0.26048 x 21 7 -0.00831 x 21 8 0.05191 x 21 9 -0.17785 x 21 10 0.26795 x 21 11 0.14758 x 21 12 -0.14428 x 21 13 -0.27194 x 21 14 -0.13359 x 21 15 0.14336 x 21 16 -0.17577 x 21 17 0.08194 x 21 18 0.09481 x 21 19 0.00509 x 21 20 -0.10180 x 22 1 -0.10279 x 22 2 -0.05347 x 22 3 0.02472 x 22 4 -0.21617 x 22 5 -0.19649 x 22 6 -0.18752 x 22 7 -0.03954 x 22 8 -0.05302 x 22 9 0.16241 x 22 10 -0.16844 x 22 11 -0.01613 x 22 12 -0.03450 x 22 13 0.11651 x 22 14 -0.39846 x 22 15 0.01683 x 22 16 -0.16589 x 22 17 0.05887 x 22 18 0.03129 x 22 19 0.26924 x 22 20 -0.15672 x 22 21 -0.01099 x 23 1 0.19708 x 23 2 0.02732 x 23 3 -0.04361 x 23 4 0.17156 x 23 5 0.06349 x 23 6 -0.54976 x 23 7 -0.01135 x 23 8 0.01906 x 23 9 -0.11102 x 23 10 0.10673 x 23 11 0.04469 x 23 12 -0.02158 x 23 13 -0.15289 x 23 14 0.06592 x 23 15 -0.05896 x 23 16 -0.03197 x 23 17 -0.04061 x 23 18 -0.09401 x 23 19 -0.26012 x 23 20 0.12185 x 23 21 0.00870 x 23 22 -0.03059 x 24 1 0.00676 x 24 2 -0.01562 x 24 3 -0.01063 x 24 4 -0.09834 x 24 5 -0.13504 x 24 6 -0.38839 x 24 7 0.02263 x 24 8 -0.00373 x 24 9 0.05006 x 24 10 0.02805 x 24 11 0.03484 x 24 12 -0.07272 x 24 13 0.04371 x 24 14 -0.26724 x 24 15 0.10564 x 24 16 -0.08858 x 24 17 0.08650 x 24 18 -0.07011 x 24 19 0.16705 x 24 20 -0.14177 x 24 21 -0.06224 x 24 22 0.11102 x 24 23 -0.11525 y 2 1 -0.00112 y 3 2 -0.00539 y 4 1 0.00101 y 4 2 0.01294 y 4 3 0.00460 y 5 1 0.00336 y 5 2 0.00192 y 5 3 -0.02802 y 5 4 -0.01069 y 6 1 -0.00224 y 6 2 -0.00330 y 7 1 0.00574 y 7 2 0.09922 y 7 3 -0.51740 y 7 4 -0.29689 y 7 5 0.25271 y 7 6 0.00671 y 8 1 -0.01196 y 8 2 0.31103 y 8 3 0.02588 y 8 4 -0.06421 y 8 5 0.00487 y 8 6 -0.00431 y 8 7 0.00108 y 9 1 0.04077 y 9 2 0.01461 y 9 3 -0.17826 y 9 4 -0.25264 y 9 5 0.40050 y 9 6 -0.00494 y 9 7 0.31513 y 9 8 0.09137 y 10 1 -0.07210 y 10 2 -0.10483 y 10 3 -0.12918 y 10 4 -0.24317 y 10 5 0.39872 y 10 6 -0.00443 y 10 7 -0.05747 y 10 8 0.05684 y 10 9 -0.08076 y 11 1 -0.02779 y 11 2 0.60667 y 11 3 -0.13607 y 11 4 0.14042 y 11 5 -0.27090 y 11 6 -0.03118 y 11 7 0.14918 y 11 8 0.32122 y 11 9 -0.02664 y 11 10 0.04959 y 12 1 0.02338 y 12 2 -0.15146 y 12 3 0.33847 y 12 4 -0.32011 y 12 5 0.09338 y 12 6 -0.08311 y 12 7 -0.15906 y 12 8 0.44923 y 12 9 0.16986 y 12 10 -0.09542 y 12 11 -0.13264 y 13 1 0.03910 y 13 2 0.42681 y 13 3 -0.07887 y 13 4 0.21868 y 13 5 0.24060 y 13 6 0.03963 y 13 7 -0.22221 y 13 8 -0.00824 y 13 9 -0.01063 y 13 10 -0.01926 y 13 11 -0.05375 y 13 12 0.05522 y 14 1 0.01248 y 14 2 0.14058 y 14 3 0.02614 y 14 4 0.11386 y 14 5 0.06989 y 14 6 0.11433 y 14 7 -0.04269 y 14 8 -0.11016 y 14 9 0.06156 y 14 10 -0.03334 y 14 11 -0.06169 y 14 12 -0.25591 y 14 13 -0.05700 y 15 1 -0.01921 y 15 2 0.05240 y 15 3 0.11432 y 15 4 0.04426 y 15 5 0.19348 y 15 6 0.18659 y 15 7 0.02659 y 15 8 -0.10553 y 15 9 0.17461 y 15 10 -0.05606 y 15 11 -0.17418 y 15 12 -0.12138 y 15 13 -0.13348 y 15 14 0.25669 y 16 1 0.04168 y 16 2 -0.22046 y 16 3 -0.10542 y 16 4 -0.22599 y 16 5 -0.42985 y 16 6 0.18834 y 16 7 0.06882 y 16 8 0.02879 y 16 9 -0.17608 y 16 10 0.06190 y 16 11 -0.15330 y 16 12 0.19144 y 16 13 0.15526 y 16 14 0.11641 y 16 15 0.17830 y 17 1 -0.00106 y 17 2 -0.03173 y 17 3 0.11900 y 17 4 -0.16801 y 17 5 -0.08873 y 17 6 0.24676 y 17 7 -0.03520 y 17 8 0.19704 y 17 9 -0.09130 y 17 10 -0.04655 y 17 11 -0.01568 y 17 12 -0.18570 y 17 13 -0.03547 y 17 14 -0.12381 y 17 15 -0.11255 y 17 16 0.09278 y 18 1 -0.05949 y 18 2 0.02883 y 18 3 -0.00914 y 18 4 0.10496 y 18 5 0.17402 y 18 6 0.33049 y 18 7 -0.03010 y 18 8 0.12029 y 18 9 0.09129 y 18 10 0.06389 y 18 11 0.27103 y 18 12 0.25811 y 18 13 0.01829 y 18 14 -0.10140 y 18 15 0.07400 y 18 16 0.00833 y 18 17 0.10399 y 19 1 0.03755 y 19 2 -0.04553 y 19 3 -0.07327 y 19 4 -0.09682 y 19 5 -0.22450 y 19 6 0.08688 y 19 7 0.08370 y 19 8 -0.00272 y 19 9 -0.07426 y 19 10 0.00278 y 19 11 -0.09529 y 19 12 -0.00878 y 19 13 0.00363 y 19 14 0.04986 y 19 15 -0.22514 y 19 16 -0.06738 y 19 17 0.09975 y 19 18 -0.06176 y 20 1 0.10181 y 20 2 0.05149 y 20 3 -0.03779 y 20 4 0.16157 y 20 5 0.17055 y 20 6 0.00193 y 20 7 -0.00377 y 20 8 -0.06329 y 20 9 0.17313 y 20 10 -0.17298 y 20 11 0.11009 y 20 12 0.29808 y 20 13 -0.09313 y 20 14 0.15379 y 20 15 -0.12629 y 20 16 -0.04374 y 20 17 -0.09121 y 20 18 0.15346 y 20 19 -0.18288 y 21 1 0.62619 y 21 2 0.01815 y 21 3 -0.02793 y 21 4 0.00499 y 21 5 -0.04290 y 21 6 -0.17295 y 21 7 0.01384 y 21 8 -0.04902 y 21 9 0.21718 y 21 10 -0.33365 y 21 11 -0.16442 y 21 12 0.07441 y 21 13 0.36131 y 21 14 0.17615 y 21 15 -0.14661 y 21 16 0.22666 y 21 17 0.15417 y 21 18 0.06718 y 21 19 0.06738 y 22 1 -0.10066 y 22 2 0.04325 y 22 3 -0.14426 y 22 4 0.03090 y 22 5 -0.22509 y 22 6 0.07708 y 22 7 0.03325 y 22 8 -0.04508 y 22 9 -0.06165 y 22 10 0.02387 y 22 11 0.02022 y 22 12 -0.01655 y 22 13 -0.01621 y 22 14 0.17550 y 22 15 -0.36557 y 22 16 -0.32221 y 22 17 0.33358 y 22 18 -0.01981 y 22 19 0.08736 y 22 20 -0.10366 y 22 21 0.03361 y 23 1 0.21654 y 23 2 -0.00319 y 23 3 0.05402 y 23 4 -0.01545 y 23 5 0.09478 y 23 6 0.49507 y 23 7 0.02347 y 23 8 -0.02928 y 23 9 0.09419 y 23 10 -0.15147 y 23 11 -0.04181 y 23 12 0.10616 y 23 13 0.03281 y 23 14 -0.09086 y 23 15 -0.08219 y 23 16 0.00399 y 23 17 -0.47714 y 23 18 -0.28020 y 23 19 -0.07844 y 23 20 0.02664 y 23 21 -0.06599 y 23 22 0.16747 y 24 1 0.09492 y 24 2 0.02893 y 24 3 -0.05221 y 24 4 0.00828 y 24 5 -0.09201 y 24 6 0.21114 y 24 7 -0.04462 y 24 8 -0.00231 y 24 9 0.04232 y 24 10 -0.01250 y 24 11 -0.04288 y 24 12 0.06406 y 24 13 0.09319 y 24 14 -0.09873 y 24 15 -0.30695 y 24 16 -0.17471 y 24 17 0.02079 y 24 18 -0.15907 y 24 19 -0.07409 y 24 20 -0.15567 y 24 21 0.11302 y 24 22 -0.29164 y 24 23 -0.04170 z 2 1 -0.00171 z 3 1 0.00677 z 3 2 0.00375 z 4 1 0.00458 z 4 2 -0.00131 z 4 3 -0.00398 z 5 1 -0.00113 z 5 2 -0.00194 z 5 3 -0.00731 z 5 4 0.00211 z 6 1 0.00110 z 6 2 -0.00237 z 6 3 -0.00109 z 6 4 0.00184 z 7 1 0.01365 z 7 3 -0.09479 z 7 4 -0.04283 z 7 6 0.00568 z 8 1 -0.07095 z 8 2 -0.04883 z 8 3 -0.02606 z 8 4 -0.04530 z 8 5 -0.01348 z 8 7 0.05748 z 9 1 0.28948 z 9 2 -0.00132 z 9 3 0.60818 z 9 4 0.30266 z 9 5 0.20157 z 9 6 -0.00729 z 9 7 0.47387 z 9 8 0.03900 z 10 1 -0.42492 z 10 2 0.05757 z 10 3 -0.07471 z 10 4 -0.09887 z 10 5 -0.08937 z 10 6 -0.00614 z 10 7 0.46100 z 10 8 0.09051 z 10 9 0.15000 z 11 1 -0.19637 z 11 2 0.23144 z 11 3 0.50942 z 11 4 -0.21692 z 11 5 0.07099 z 11 6 -0.03177 z 11 7 -0.02172 z 11 8 -0.55822 z 11 9 0.02133 z 11 10 0.25136 z 12 1 0.15115 z 12 2 0.39360 z 12 3 0.14098 z 12 4 -0.55644 z 12 5 -0.11146 z 12 6 -0.10664 z 12 7 -0.07658 z 12 8 0.05882 z 12 9 -0.03579 z 12 10 -0.14729 z 12 11 -0.00573 z 13 1 0.40231 z 13 2 0.04828 z 13 3 -0.30489 z 13 4 -0.27953 z 13 5 -0.17230 z 13 6 0.04812 z 13 7 0.21129 z 13 8 -0.34110 z 13 9 0.04098 z 13 10 0.09028 z 13 11 -0.01999 z 13 12 0.13238 z 14 1 0.13706 z 14 2 -0.05314 z 14 3 -0.10517 z 14 4 0.04681 z 14 5 -0.01252 z 14 6 0.13691 z 14 7 -0.01587 z 14 8 -0.19957 z 14 9 0.18961 z 14 10 -0.12900 z 14 11 -0.21952 z 14 12 0.08766 z 14 13 -0.05416 z 15 1 -0.21730 z 15 2 -0.04229 z 15 3 0.02783 z 15 4 0.11881 z 15 5 0.05058 z 15 6 0.21388 z 15 7 -0.01279 z 15 8 -0.03921 z 15 9 -0.09487 z 15 10 -0.02546 z 15 11 0.03827 z 15 12 0.18354 z 15 13 -0.35404 z 15 14 0.09656 z 16 1 0.24600 z 16 2 0.01125 z 16 3 0.02220 z 16 4 0.02810 z 16 6 0.20252 z 16 7 -0.07714 z 16 8 0.20866 z 16 9 0.14727 z 16 10 0.38906 z 16 11 -0.11913 z 16 12 -0.00665 z 16 13 0.06939 z 16 14 0.31416 z 16 15 -0.29892 z 17 1 -0.06260 z 17 2 0.15806 z 17 3 0.05610 z 17 4 -0.20355 z 17 5 -0.03858 z 17 6 0.26425 z 17 7 -0.10159 z 17 8 -0.02915 z 17 9 -0.09387 z 17 10 0.02907 z 17 11 -0.09706 z 17 12 0.07364 z 17 13 0.03867 z 17 14 -0.26464 z 17 15 -0.07674 z 17 16 -0.12567 z 18 1 -0.02484 z 18 2 0.07146 z 18 3 0.10027 z 18 4 -0.13648 z 18 5 -0.00856 z 18 6 0.34686 z 18 7 0.07964 z 18 8 0.01179 z 18 9 -0.05479 z 18 10 -0.24656 z 18 11 0.23005 z 18 12 -0.33789 z 18 13 0.16018 z 18 14 -0.01556 z 18 15 0.19688 z 18 16 -0.03811 z 18 17 -0.12754 z 19 1 0.01633 z 19 2 -0.01031 z 19 3 0.09477 z 19 4 0.07422 z 19 5 0.03820 z 19 6 0.08183 z 19 7 -0.02222 z 19 8 0.07797 z 19 9 0.00663 z 19 10 0.13400 z 19 11 0.05104 z 19 12 0.10419 z 19 13 0.14348 z 19 14 -0.09578 z 19 15 0.02197 z 19 16 0.14159 z 19 17 -0.42816 z 19 18 0.22366 z 20 1 0.00454 z 20 2 -0.04350 z 20 3 -0.01696 z 20 4 0.01119 z 20 5 0.01146 z 20 7 0.09107 z 20 8 -0.02818 z 20 9 -0.11185 z 20 10 -0.04954 z 20 11 0.13950 z 20 12 -0.10816 z 20 13 -0.05426 z 20 14 0.54103 z 20 15 -0.20984 z 20 16 -0.28200 z 20 17 -0.05067 z 20 18 -0.02226 z 20 19 0.30579 z 21 1 -0.45821 z 21 2 0.00694 z 21 3 0.00756 z 21 4 -0.01875 z 21 5 -0.00832 z 21 6 -0.08727 z 21 7 0.01190 z 21 8 -0.03978 z 21 9 0.12830 z 21 10 -0.14953 z 21 11 -0.07071 z 21 12 0.06148 z 21 13 0.21884 z 21 14 -0.09008 z 21 15 -0.09946 z 21 16 0.02074 z 21 17 -0.17032 z 21 18 -0.16332 z 21 19 -0.07434 z 21 20 0.00780 z 22 1 0.02550 z 22 2 -0.02485 z 22 3 0.02734 z 22 4 0.02573 z 22 5 0.00817 z 22 6 0.02308 z 22 7 -0.00572 z 22 8 0.00172 z 22 9 -0.03164 z 22 10 0.17718 z 22 11 -0.00379 z 22 12 -0.16349 z 22 13 0.24330 z 22 14 0.01173 z 22 15 0.16056 z 22 16 0.02441 z 22 17 -0.07964 z 22 18 0.13691 z 22 19 -0.04516 z 22 20 -0.14408 z 22 21 0.04846 z 23 1 -0.10132 z 23 2 -0.00682 z 23 3 0.01084 z 23 4 0.04211 z 23 5 0.01619 z 23 6 0.29164 z 23 7 0.03637 z 23 8 0.01011 z 23 9 0.01796 z 23 10 -0.07308 z 23 11 -0.06731 z 23 12 0.01153 z 23 13 -0.06530 z 23 14 0.29612 z 23 15 0.18266 z 23 16 0.36889 z 23 17 0.15154 z 23 18 0.43709 z 23 19 -0.06941 z 23 20 -0.17993 z 23 21 0.03474 z 23 22 -0.10969 z 24 1 -0.18598 z 24 2 0.01641 z 24 3 -0.04890 z 24 4 -0.06163 z 24 5 -0.03891 z 24 6 0.09165 z 24 7 -0.01692 z 24 8 -0.05528 z 24 9 0.08676 z 24 10 -0.00166 z 24 11 -0.05749 z 24 12 -0.11351 z 24 13 0.24995 z 24 14 -0.19841 z 24 15 0.19674 z 24 16 -0.02155 z 24 17 0.41097 z 24 18 0.00270 z 24 19 0.31211 z 24 20 0.40869 z 24 21 -0.05435 z 24 22 -0.04383 z 24 23 0.05716 Num. of Coriolis couplings larger than 0.100D-02: 813 over 900 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3789.75420 8.46199 0.54352 2 2 3115.43487 5.71857 0.36731 3 3 3067.83972 5.54518 0.35617 4 4 3055.97250 5.50236 0.35342 5 5 3001.84596 5.30917 0.34101 6 6 2672.88752 4.20932 0.27037 7 7 1496.60321 1.31966 0.08476 8 8 1455.13404 1.24754 0.08013 9 9 1412.08147 1.17482 0.07546 10 10 1386.31112 1.13233 0.07273 11 11 1310.82732 1.01237 0.06503 12 12 1235.64238 0.89957 0.05778 13 13 1183.51675 0.82528 0.05301 14 14 1074.96320 0.68083 0.04373 15 15 1065.35774 0.66872 0.04295 16 16 945.79639 0.52704 0.03385 17 17 902.35457 0.47974 0.03081 18 18 758.53524 0.33900 0.02177 19 19 648.46173 0.24775 0.01591 20 20 468.29008 0.12921 0.00830 21 21 390.36584 0.08978 0.00577 22 22 271.05676 0.04329 0.00278 23 23 165.11908 0.01606 0.00103 24 24 128.41360 0.00972 0.00062 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 2585.71700 61.21171 2.08054 2 1 1 -2.56688 -0.05510 -0.00187 2 2 1 -0.62328 -0.01213 -0.00041 2 2 2 -812.47636 -14.33592 -0.48727 3 1 1 37.47567 0.79820 0.02713 3 2 1 1.20569 0.02328 0.00079 3 2 2 593.37052 10.38958 0.35313 3 3 1 -14.92044 -0.28593 -0.00972 3 3 2 108.99244 1.89376 0.06437 3 3 3 1225.27701 21.12614 0.71806 4 1 1 21.03289 0.44712 0.01520 4 2 1 1.00398 0.01935 0.00066 4 2 2 -1079.34209 -18.86207 -0.64111 4 3 1 -8.94654 -0.17112 -0.00582 4 3 2 -222.44568 -3.85755 -0.13112 4 3 3 244.54502 4.20827 0.14304 4 4 1 -6.35422 -0.12130 -0.00412 4 4 2 38.85186 0.67245 0.02286 4 4 3 918.93627 15.78295 0.53645 4 4 4 -586.57066 -10.05499 -0.34176 5 1 1 13.91947 0.29327 0.00997 5 2 1 0.85334 0.01630 0.00055 5 2 2 58.99332 1.02177 0.03473 5 3 1 -6.54103 -0.12399 -0.00421 5 3 2 -140.12410 -2.40835 -0.08186 5 3 3 481.52286 8.21260 0.27914 5 4 1 -4.19743 -0.07941 -0.00270 5 4 2 33.52499 0.57509 0.01955 5 4 3 368.64650 6.27527 0.21329 5 4 4 192.76414 3.27497 0.11131 5 5 1 0.62081 0.01164 0.00040 5 5 2 169.58017 2.88310 0.09799 5 5 3 -294.62768 -4.97067 -0.16895 5 5 4 -252.18495 -4.24638 -0.14433 5 5 5 1688.88362 28.18508 0.95799 6 1 1 0.70664 0.01405 0.00048 6 2 2 3.74845 0.06126 0.00208 6 3 2 -10.66098 -0.17290 -0.00588 6 3 3 -8.05380 -0.12962 -0.00441 6 4 2 17.90012 0.28975 0.00985 6 4 3 5.89669 0.09472 0.00322 6 4 4 -8.65740 -0.13879 -0.00472 6 5 3 1.35337 0.02155 0.00073 6 5 4 -1.59412 -0.02533 -0.00086 6 5 5 -3.53245 -0.05563 -0.00189 6 6 1 0.30534 0.00510 0.00017 6 6 2 -20.40350 -0.30887 -0.01050 6 6 3 -6.53763 -0.09821 -0.00334 6 6 4 4.56752 0.06848 0.00233 6 6 5 -1.06623 -0.01584 -0.00054 6 6 6 -1632.21568 -22.88682 -0.77791 7 1 1 3.98514 0.05928 0.00202 7 2 1 0.35906 0.00484 0.00016 7 2 2 5.91998 0.07240 0.00246 7 3 1 -0.67607 -0.00905 -0.00031 7 3 2 -15.71948 -0.19077 -0.00648 7 3 3 66.73984 0.80373 0.02732 7 4 1 -0.57786 -0.00772 -0.00026 7 4 2 -3.76043 -0.04555 -0.00155 7 4 3 50.27340 0.60425 0.02054 7 4 4 25.94369 0.31122 0.01058 7 5 1 2.35409 0.03117 0.00106 7 5 2 7.91108 0.09497 0.00323 7 5 3 -52.68261 -0.62758 -0.02133 7 5 4 -34.84398 -0.41427 -0.01408 7 5 5 26.94761 0.31754 0.01079 7 6 6 0.63340 0.00665 0.00023 7 7 1 7.18935 0.06721 0.00228 7 7 2 -5.64264 -0.04783 -0.00163 7 7 3 -68.69432 -0.57780 -0.01964 7 7 4 -39.94558 -0.33534 -0.01140 7 7 5 -136.42997 -1.13514 -0.03858 7 7 7 -92.78784 -0.54511 -0.01853 8 1 1 -9.72245 -0.14262 -0.00485 8 2 2 -115.73358 -1.39562 -0.04744 8 3 1 -0.71849 -0.00948 -0.00032 8 3 2 -24.34848 -0.29136 -0.00990 8 3 3 12.64450 0.15015 0.00510 8 4 1 -0.14541 -0.00192 -0.00007 8 4 2 12.61814 0.15070 0.00512 8 4 3 -0.44017 -0.00522 -0.00018 8 4 4 16.79527 0.19867 0.00675 8 5 1 -0.11743 -0.00153 -0.00005 8 5 2 10.30408 0.12197 0.00415 8 5 3 3.10126 0.03643 0.00124 8 5 4 0.36940 0.00433 0.00015 8 5 5 0.95293 0.01107 0.00038 8 6 2 0.88643 0.00990 0.00034 8 6 3 0.44773 0.00496 0.00017 8 6 4 -0.42619 -0.00471 -0.00016 8 6 5 -0.20466 -0.00224 -0.00008 8 6 6 -4.45342 -0.04607 -0.00157 8 7 1 0.82170 0.00757 0.00026 8 7 2 3.95843 0.03308 0.00112 8 7 3 -5.52990 -0.04586 -0.00156 8 7 4 -14.55803 -0.12051 -0.00410 8 7 5 3.99432 0.03277 0.00111 8 7 6 0.23451 0.00182 0.00006 8 7 7 -4.41044 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23 21 12 -21.39850 -0.01938 -0.00066 23 21 13 -56.41662 -0.05000 -0.00170 23 21 14 15.57468 0.01315 0.00045 23 21 15 33.31352 0.02801 0.00095 23 21 16 12.12277 0.00960 0.00033 23 21 17 20.82215 0.01611 0.00055 23 21 18 10.88678 0.00772 0.00026 23 21 19 6.87637 0.00451 0.00015 23 21 20 7.77710 0.00434 0.00015 23 21 21 47.76657 0.02431 0.00083 23 22 1 299.77831 0.39616 0.01347 23 22 2 -25.45255 -0.03050 -0.00104 23 22 3 109.40273 0.13008 0.00442 23 22 4 -74.00083 -0.08782 -0.00298 23 22 5 106.75733 0.12556 0.00427 23 22 6 421.48719 0.46778 0.01590 23 22 7 -2.34135 -0.00194 -0.00007 23 22 8 6.38798 0.00523 0.00018 23 22 9 -16.01809 -0.01292 -0.00044 23 22 10 7.75359 0.00620 0.00021 23 22 11 5.48637 0.00426 0.00014 23 22 13 -14.08617 -0.01040 -0.00035 23 22 14 20.09082 0.01414 0.00048 23 22 15 30.75167 0.02155 0.00073 23 22 16 17.32084 0.01143 0.00039 23 22 17 7.27263 0.00469 0.00016 23 22 18 21.22691 0.01255 0.00043 23 22 19 11.14957 0.00609 0.00021 23 22 20 4.29901 0.00200 0.00007 23 22 21 4.34327 0.00184 0.00006 23 22 22 3.47308 0.00123 0.00004 23 23 1 -840.37882 -0.86679 -0.02946 23 23 2 62.44453 0.05840 0.00198 23 23 3 -97.03828 -0.09005 -0.00306 23 23 4 71.83413 0.06653 0.00226 23 23 5 -56.55258 -0.05191 -0.00176 23 23 6 2316.89202 2.00692 0.06821 23 23 8 36.00276 0.02301 0.00078 23 23 9 -36.83802 -0.02319 -0.00079 23 23 10 56.35142 0.03515 0.00119 23 23 11 45.44611 0.02757 0.00094 23 23 12 4.20014 0.00247 0.00008 23 23 14 -25.22571 -0.01386 -0.00047 23 23 15 -8.74143 -0.00478 -0.00016 23 23 16 -64.41778 -0.03319 -0.00113 23 23 17 -4.09341 -0.00206 -0.00007 23 23 18 20.46599 0.00944 0.00032 23 23 19 -3.65697 -0.00156 -0.00005 23 23 21 118.23018 0.03914 0.00133 23 23 23 -184.82042 -0.03979 -0.00135 24 1 1 -53.13065 -0.23153 -0.00787 24 2 1 -0.56692 -0.00224 -0.00008 24 2 2 10.67441 0.03824 0.00130 24 3 1 1.94807 0.00764 0.00026 24 3 2 -0.42551 -0.00151 -0.00005 24 3 3 4.65169 0.01641 0.00056 24 4 1 0.67864 0.00266 0.00009 24 4 3 -1.52831 -0.00538 -0.00018 24 4 4 8.38234 0.02945 0.00100 24 5 1 -3.78461 -0.01468 -0.00050 24 5 2 -2.77426 -0.00976 -0.00033 24 5 3 8.85021 0.03088 0.00105 24 5 4 5.76427 0.02008 0.00068 24 5 5 -18.11809 -0.06254 -0.00213 24 6 1 0.62228 0.00228 0.00008 24 6 2 0.77813 0.00258 0.00009 24 6 3 -1.09061 -0.00359 -0.00012 24 6 4 1.94992 0.00641 0.00022 24 6 5 0.58824 0.00192 0.00007 24 6 6 8.38947 0.02578 0.00088 24 7 1 10.07939 0.02760 0.00094 24 7 2 24.26566 0.06025 0.00205 24 7 3 -153.90449 -0.37920 -0.01289 24 7 4 -96.59231 -0.23753 -0.00807 24 7 5 79.33164 0.19335 0.00657 24 7 6 3.63008 0.00835 0.00028 24 7 7 9.41697 0.01621 0.00055 24 8 1 -33.03685 -0.08921 -0.00303 24 8 2 105.02641 0.25713 0.00874 24 8 3 10.18699 0.02475 0.00084 24 8 4 -26.12009 -0.06333 -0.00215 24 8 5 -16.32733 -0.03924 -0.00133 24 8 6 -3.34968 -0.00760 -0.00026 24 8 7 -1.72459 -0.00293 -0.00010 24 8 8 7.51620 0.01258 0.00043 24 9 1 142.98622 0.38034 0.01293 24 9 2 -5.77903 -0.01394 -0.00047 24 9 3 80.04643 0.19157 0.00651 24 9 4 39.67047 0.09476 0.00322 24 9 5 46.22385 0.10943 0.00372 24 9 7 7.18156 0.01200 0.00041 24 9 8 -0.80983 -0.00133 -0.00005 24 9 9 7.68889 0.01248 0.00042 24 10 1 -193.72213 -0.51057 -0.01735 24 10 2 -24.19200 -0.05781 -0.00196 24 10 3 -32.01456 -0.07592 -0.00258 24 10 4 -26.39907 -0.06248 -0.00212 24 10 5 -57.43604 -0.13473 -0.00458 24 10 6 1.05925 0.00234 0.00008 24 10 7 6.26525 0.01038 0.00035 24 10 9 -5.61640 -0.00904 -0.00031 24 10 10 -4.67422 -0.00745 -0.00025 24 11 1 -90.53950 -0.23204 -0.00789 24 11 2 -1.92597 -0.00448 -0.00015 24 11 3 -5.29018 -0.01220 -0.00041 24 11 4 48.37838 0.11134 0.00378 24 11 5 -19.13332 -0.04364 -0.00148 24 11 6 5.54826 0.01194 0.00041 24 11 7 -4.60990 -0.00742 -0.00025 24 11 8 4.55092 0.00723 0.00025 24 11 9 -8.25960 -0.01292 -0.00044 24 11 10 3.90362 0.00605 0.00021 24 11 11 -7.24888 -0.01093 -0.00037 24 12 1 76.52880 0.19042 0.00647 24 12 2 -32.02693 -0.07225 -0.00246 24 12 3 -20.53127 -0.04596 -0.00156 24 12 4 -4.69177 -0.01048 -0.00036 24 12 5 32.30499 0.07154 0.00243 24 12 6 29.72303 0.06211 0.00211 24 12 8 5.57826 0.00860 0.00029 24 12 9 4.96649 0.00754 0.00026 24 12 11 -2.12624 -0.00311 -0.00011 24 12 12 -14.59787 -0.02074 -0.00070 24 13 1 214.12305 0.52143 0.01772 24 13 2 17.70575 0.03909 0.00133 24 13 3 -57.62953 -0.12627 -0.00429 24 13 4 -18.20333 -0.03981 -0.00135 24 13 5 -48.69515 -0.10554 -0.00359 24 13 6 -6.44559 -0.01318 -0.00045 24 13 7 7.23962 0.01108 0.00038 24 13 9 21.02949 0.03126 0.00106 24 13 10 -2.92370 -0.00431 -0.00015 24 13 11 -4.76036 -0.00682 -0.00023 24 13 12 -5.87606 -0.00817 -0.00028 24 13 13 9.27513 0.01262 0.00043 24 14 1 90.97216 0.21113 0.00718 24 14 2 7.14768 0.01504 0.00051 24 14 3 26.81388 0.05599 0.00190 24 14 4 -23.26471 -0.04849 -0.00165 24 14 5 18.85587 0.03895 0.00132 24 14 6 -44.79577 -0.08731 -0.00297 24 14 9 11.28708 0.01599 0.00054 24 14 10 -15.08247 -0.02117 -0.00072 24 14 11 5.27821 0.00720 0.00024 24 14 12 7.38230 0.00978 0.00033 24 14 13 -0.90297 -0.00117 -0.00004 24 14 14 4.39141 0.00543 0.00018 24 15 1 -133.48852 -0.30842 -0.01048 24 15 2 -1.73362 -0.00363 -0.00012 24 15 3 78.84019 0.16389 0.00557 24 15 4 -13.60995 -0.02824 -0.00096 24 15 5 92.07427 0.18933 0.00644 24 15 6 -61.06295 -0.11848 -0.00403 24 15 7 -1.29160 -0.00188 -0.00006 24 15 8 6.67873 0.00956 0.00032 24 15 9 -17.70200 -0.02497 -0.00085 24 15 10 12.36727 0.01728 0.00059 24 15 11 6.01022 0.00817 0.00028 24 15 12 12.26569 0.01618 0.00055 24 15 13 -1.44519 -0.00187 -0.00006 24 15 14 1.22571 0.00151 0.00005 24 15 15 13.34330 0.01635 0.00056 24 16 1 155.72728 0.33901 0.01152 24 16 2 -26.90767 -0.05311 -0.00181 24 16 3 -52.95925 -0.10373 -0.00353 24 16 4 -49.69981 -0.09716 -0.00330 24 16 5 -151.99870 -0.29449 -0.01001 24 16 6 -50.32832 -0.09201 -0.00313 24 16 8 -0.97099 -0.00131 -0.00004 24 16 9 3.61690 0.00481 0.00016 24 16 10 11.83788 0.01559 0.00053 24 16 11 -2.88795 -0.00370 -0.00013 24 16 13 11.07927 0.01348 0.00046 24 16 15 -11.17556 -0.01290 -0.00044 24 16 16 -4.56451 -0.00496 -0.00017 24 17 1 -45.80169 -0.09739 -0.00331 24 17 2 -16.52213 -0.03185 -0.00108 24 17 3 -10.69574 -0.02046 -0.00070 24 17 4 -35.03814 -0.06690 -0.00227 24 17 5 -7.84124 -0.01484 -0.00050 24 17 6 -56.01076 -0.10002 -0.00340 24 17 7 -2.95347 -0.00395 -0.00013 24 17 8 5.65766 0.00745 0.00025 24 17 9 -4.77779 -0.00620 -0.00021 24 17 10 -3.37529 -0.00434 -0.00015 24 17 12 5.58686 0.00678 0.00023 24 17 13 11.71245 0.01392 0.00047 24 17 14 -10.36076 -0.01173 -0.00040 24 17 15 9.22893 0.01040 0.00035 24 17 16 -14.01235 -0.01488 -0.00051 24 17 17 -8.17531 -0.00848 -0.00029 24 18 1 10.54364 0.02056 0.00070 24 18 2 5.50090 0.00972 0.00033 24 18 3 -42.64909 -0.07481 -0.00254 24 18 4 118.52958 0.20751 0.00705 24 18 5 54.30044 0.09422 0.00320 24 18 6 -56.08547 -0.09183 -0.00312 24 18 7 2.37194 0.00291 0.00010 24 18 8 -3.41251 -0.00412 -0.00014 24 18 9 9.45163 0.01125 0.00038 24 18 10 -9.54425 -0.01125 -0.00038 24 18 12 8.75787 0.00975 0.00033 24 18 13 1.99887 0.00218 0.00007 24 18 14 -6.43364 -0.00668 -0.00023 24 18 15 15.18151 0.01569 0.00053 24 18 16 13.25796 0.01291 0.00044 24 18 18 23.55178 0.02054 0.00070 24 19 3 -9.99186 -0.01620 -0.00055 24 19 4 -16.06961 -0.02601 -0.00088 24 19 5 -77.55250 -0.12442 -0.00423 24 19 6 14.85264 0.02248 0.00076 24 19 8 2.19806 0.00246 0.00008 24 19 9 -8.54399 -0.00940 -0.00032 24 19 10 7.02219 0.00766 0.00026 24 19 12 -5.68695 -0.00585 -0.00020 24 19 13 2.71916 0.00274 0.00009 24 19 14 4.26488 0.00409 0.00014 24 19 15 -1.93771 -0.00185 -0.00006 24 19 16 9.57089 0.00862 0.00029 24 19 17 -2.11387 -0.00186 -0.00006 24 19 18 15.27702 0.01232 0.00042 24 19 19 10.03406 0.00748 0.00025 24 20 1 -56.15794 -0.08602 -0.00292 24 20 2 21.98563 0.03054 0.00104 24 20 3 -17.16192 -0.02365 -0.00080 24 20 4 98.34195 0.13527 0.00460 24 20 5 64.03415 0.08730 0.00297 24 20 6 9.08600 0.01169 0.00040 24 20 7 7.01403 0.00675 0.00023 24 20 8 2.04415 0.00194 0.00007 24 20 9 -16.07729 -0.01503 -0.00051 24 20 10 19.52417 0.01809 0.00061 24 20 11 12.92172 0.01164 0.00040 24 20 12 11.15424 0.00976 0.00033 24 20 13 -38.16986 -0.03267 -0.00111 24 20 14 10.67985 0.00871 0.00030 24 20 15 -13.09893 -0.01064 -0.00036 24 20 16 -8.72272 -0.00667 -0.00023 24 20 17 -23.14573 -0.01730 -0.00059 24 20 18 -2.15177 -0.00147 -0.00005 24 20 19 -19.37109 -0.01227 -0.00042 24 20 20 16.69965 0.00899 0.00031 24 21 1 -923.45252 -1.29151 -0.04390 24 21 2 -6.18797 -0.00785 -0.00027 24 21 3 -31.75442 -0.03996 -0.00136 24 21 4 8.55103 0.01074 0.00037 24 21 5 -44.32483 -0.05517 -0.00188 24 21 6 -389.78879 -0.45782 -0.01556 24 21 8 2.50354 0.00217 0.00007 24 21 9 -39.02627 -0.03332 -0.00113 24 21 10 38.93955 0.03294 0.00112 24 21 11 1.78713 0.00147 0.00005 24 21 12 -11.13462 -0.00889 -0.00030 24 21 13 -10.94796 -0.00856 -0.00029 24 21 14 3.53004 0.00263 0.00009 24 21 15 18.14193 0.01345 0.00046 24 21 16 16.12931 0.01127 0.00038 24 21 17 25.29586 0.01726 0.00059 24 21 18 1.78902 0.00112 0.00004 24 21 19 7.88098 0.00456 0.00015 24 21 20 15.51341 0.00763 0.00026 24 21 21 97.02440 0.04355 0.00148 24 22 1 112.89031 0.13156 0.00447 24 22 2 22.58091 0.02386 0.00081 24 22 3 -90.42818 -0.09482 -0.00322 24 22 4 30.92889 0.03237 0.00110 24 22 5 -169.74356 -0.17606 -0.00598 24 22 6 294.57630 0.28831 0.00980 24 22 7 -4.75191 -0.00348 -0.00012 24 22 9 8.42258 0.00599 0.00020 24 22 10 20.05975 0.01414 0.00048 24 22 11 -1.85439 -0.00127 -0.00004 24 22 12 -24.39092 -0.01623 -0.00055 24 22 13 3.86837 0.00252 0.00009 24 22 14 -24.10228 -0.01496 -0.00051 24 22 15 -2.70240 -0.00167 -0.00006 24 22 16 -4.78005 -0.00278 -0.00009 24 22 17 24.40461 0.01388 0.00047 24 22 18 10.36738 0.00541 0.00018 24 22 19 -10.33721 -0.00498 -0.00017 24 22 20 -8.23030 -0.00337 -0.00011 24 22 21 -17.00132 -0.00636 -0.00022 24 22 22 -10.72149 -0.00334 -0.00011 24 23 1 -392.11986 -0.35667 -0.01212 24 23 2 13.01365 0.01073 0.00036 24 23 3 95.31845 0.07801 0.00265 24 23 4 -37.22655 -0.03041 -0.00103 24 23 5 88.05429 0.07128 0.00242 24 23 6 1430.00695 1.09237 0.03713 24 23 7 10.82003 0.00618 0.00021 24 23 8 22.72022 0.01281 0.00044 24 23 9 -43.87938 -0.02436 -0.00083 24 23 10 16.45372 0.00905 0.00031 24 23 11 41.10371 0.02199 0.00075 24 23 12 35.21659 0.01829 0.00062 24 23 13 -27.13975 -0.01380 -0.00047 24 23 14 13.24215 0.00641 0.00022 24 23 15 -29.72341 -0.01433 -0.00049 24 23 16 -50.11303 -0.02277 -0.00077 24 23 17 -51.87995 -0.02303 -0.00078 24 23 18 -14.05841 -0.00572 -0.00019 24 23 19 15.70941 0.00591 0.00020 24 23 20 11.64295 0.00372 0.00013 24 23 21 45.33439 0.01323 0.00045 24 23 22 18.76648 0.00457 0.00016 24 23 23 -80.31642 -0.01525 -0.00052 24 24 1 -477.19742 -0.38278 -0.01301 24 24 2 22.86039 0.01663 0.00057 24 24 3 -117.18905 -0.08458 -0.00287 24 24 4 -15.33523 -0.01105 -0.00038 24 24 5 -158.66890 -0.11327 -0.00385 24 24 6 960.63041 0.64713 0.02200 24 24 8 8.04960 0.00400 0.00014 24 24 9 18.66808 0.00914 0.00031 24 24 10 12.45609 0.00604 0.00021 24 24 11 -5.01605 -0.00237 -0.00008 24 24 13 31.14665 0.01396 0.00047 24 24 14 -115.65347 -0.04941 -0.00168 24 24 15 -19.27483 -0.00820 -0.00028 24 24 16 -40.59806 -0.01627 -0.00055 24 24 18 -36.10565 -0.01296 -0.00044 24 24 19 -30.76249 -0.01021 -0.00035 24 24 21 10.98848 0.00283 0.00010 24 24 22 -9.27683 -0.00199 -0.00007 24 24 23 -40.84524 -0.00684 -0.00023 24 24 24 24.92925 0.00368 0.00013 Num. of 3rd derivatives larger than 0.371D-04: 2453 over 2600 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 1581.14592 396.84211 7.13775 2 1 1 1 -1.54404 -0.35137 -0.00632 2 2 1 1 0.06406 0.01322 0.00024 2 2 2 1 0.06100 0.01141 0.00021 2 2 2 2 642.19641 108.92534 1.95917 3 1 1 1 21.86152 4.93670 0.08879 3 2 1 1 -0.04722 -0.00967 -0.00017 3 2 2 1 -0.21360 -0.03965 -0.00071 3 2 2 2 -50.62927 -8.52157 -0.15327 3 3 1 1 0.53459 0.10862 0.00195 3 3 2 1 0.55368 0.10200 0.00183 3 3 2 2 123.98256 20.70788 0.37246 3 3 3 1 -7.40454 -1.35356 -0.02435 3 3 3 2 21.16980 3.50872 0.06311 3 3 3 3 533.98404 87.82483 1.57965 4 1 1 1 11.85056 2.67088 0.04804 4 2 1 1 -0.04609 -0.00942 -0.00017 4 2 2 1 0.22273 0.04127 0.00074 4 2 2 2 200.78232 33.72888 0.60666 4 3 1 1 0.30960 0.06278 0.00113 4 3 2 2 -192.71730 -32.12581 -0.57783 4 3 3 1 -4.48037 -0.81743 -0.01470 4 3 3 2 -105.44799 -17.44330 -0.31374 4 3 3 3 200.41215 32.89815 0.59172 4 4 1 1 0.24490 0.04956 0.00089 4 4 2 1 0.13357 0.02451 0.00044 4 4 2 2 346.46910 57.64430 1.03681 4 4 3 1 -3.08206 -0.56122 -0.01009 4 4 3 2 66.32927 10.95101 0.19697 4 4 3 3 319.24296 52.30307 0.94074 4 4 4 1 -1.57829 -0.28684 -0.00516 4 4 4 2 -76.31446 -12.57518 -0.22618 4 4 4 3 -72.18606 -11.80368 -0.21231 4 4 4 4 361.08190 58.92890 1.05992 5 1 1 1 7.84779 1.75300 0.03153 5 2 1 1 0.02002 0.00405 0.00007 5 2 2 1 -0.02951 -0.00542 -0.00010 5 2 2 2 -46.27357 -7.70423 -0.13857 5 3 1 1 0.05619 0.01129 0.00020 5 3 2 2 -3.53765 -0.58448 -0.01051 5 3 3 1 -2.88943 -0.52248 -0.00940 5 3 3 2 -20.87412 -3.42230 -0.06155 5 3 3 3 149.92655 24.39189 0.43872 5 4 1 1 0.02896 0.00581 0.00010 5 4 2 2 -7.49170 -1.23535 -0.02222 5 4 3 3 108.48735 17.61588 0.31685 5 4 4 1 -1.12344 -0.20236 -0.00364 5 4 4 2 -32.80529 -5.35760 -0.09636 5 4 4 3 47.24582 7.65680 0.13772 5 4 4 4 51.07763 8.26176 0.14860 5 5 1 1 0.49687 0.09878 0.00178 5 5 2 1 0.05160 0.00930 0.00017 5 5 2 2 15.70314 2.56636 0.04616 5 5 3 1 -0.93107 -0.16654 -0.00300 5 5 3 2 -32.72966 -5.30798 -0.09547 5 5 3 3 135.12950 21.74678 0.39115 5 5 4 1 -0.59982 -0.10708 -0.00193 5 5 4 2 -24.91746 -4.03320 -0.07254 5 5 4 3 90.54007 14.54266 0.26157 5 5 4 4 67.75956 10.86256 0.19538 5 5 5 1 -0.65067 -0.11513 -0.00207 5 5 5 2 96.49728 15.48035 0.27844 5 5 5 3 -218.44516 -34.77483 -0.62547 5 5 5 4 -166.74279 -26.49281 -0.47651 5 5 5 5 885.87607 139.49977 2.50909 6 1 1 1 0.07653 0.01613 0.00029 6 2 2 2 -8.77791 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0.44951 0.05947 0.00107 6 6 6 6 774.78679 96.73136 1.73985 7 1 1 1 3.02041 0.47639 0.00857 7 2 1 1 -0.02294 -0.00328 -0.00006 7 2 2 2 -2.27280 -0.26719 -0.00481 7 3 1 1 -0.04022 -0.00571 -0.00010 7 3 2 2 0.09515 0.01110 0.00020 7 3 3 1 -0.69143 -0.08828 -0.00159 7 3 3 2 -2.73828 -0.31699 -0.00570 7 3 3 3 20.07691 2.30634 0.04148 7 4 1 1 0.02973 0.00421 0.00008 7 4 2 2 -0.46163 -0.05375 -0.00097 7 4 3 3 14.56693 1.67014 0.03004 7 4 4 1 -0.28945 -0.03681 -0.00066 7 4 4 2 -2.38542 -0.27507 -0.00495 7 4 4 3 7.33814 0.83971 0.01510 7 4 4 4 7.65196 0.87392 0.01572 7 5 1 1 0.06018 0.00845 0.00015 7 5 2 2 0.93823 0.10827 0.00195 7 5 3 3 8.34053 0.94776 0.01705 7 5 4 4 4.54281 0.51422 0.00925 7 5 5 1 0.92203 0.11519 0.00207 7 5 5 2 4.97999 0.56410 0.01015 7 5 5 3 -26.80415 -3.01289 -0.05419 7 5 5 4 -17.15426 -1.92447 -0.03461 7 5 5 5 23.35509 2.59682 0.04671 7 6 3 3 -0.04912 -0.00527 -0.00009 7 6 5 5 -0.03825 -0.00401 -0.00007 7 6 6 6 -0.33695 -0.03148 -0.00057 7 7 1 1 -2.33841 -0.23177 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24 24 19 14 -1.47492 -0.00276 -0.00005 24 24 19 15 -3.80396 -0.00710 -0.00013 24 24 19 16 29.42024 0.05170 0.00093 24 24 19 17 7.14427 0.01226 0.00022 24 24 19 18 5.81902 0.00916 0.00016 24 24 19 19 6.44214 0.00937 0.00017 24 24 20 1 6.54986 0.01958 0.00035 24 24 20 2 -1.02082 -0.00277 -0.00005 24 24 20 6 -2.19423 -0.00551 -0.00010 24 24 20 7 -2.13628 -0.00401 -0.00007 24 24 20 8 -2.07074 -0.00384 -0.00007 24 24 20 9 9.68188 0.01767 0.00032 24 24 20 10 -8.95589 -0.01619 -0.00029 24 24 20 12 2.59975 0.00444 0.00008 24 24 20 13 2.92818 0.00489 0.00009 24 24 20 14 -2.37482 -0.00378 -0.00007 24 24 20 16 -16.09442 -0.02404 -0.00043 24 24 20 17 -10.94523 -0.01597 -0.00029 24 24 20 18 13.43064 0.01796 0.00032 24 24 20 19 -7.76882 -0.00961 -0.00017 24 24 20 20 39.99633 0.04203 0.00076 24 24 21 1 50.30025 0.13729 0.00247 24 24 21 5 2.78140 0.00676 0.00012 24 24 21 6 -3.20765 -0.00735 -0.00013 24 24 21 7 -5.54605 -0.00951 -0.00017 24 24 21 8 21.59619 0.03653 0.00066 24 24 21 9 -89.32714 -0.14883 -0.00268 24 24 21 10 112.38830 0.18553 0.00334 24 24 21 11 50.19478 0.08058 0.00145 24 24 21 12 -52.75624 -0.08222 -0.00148 24 24 21 13 -110.89768 -0.16915 -0.00304 24 24 21 14 -45.38530 -0.06598 -0.00119 24 24 21 15 95.09966 0.13762 0.00248 24 24 21 16 -57.77281 -0.07878 -0.00142 24 24 21 17 46.98921 0.06258 0.00113 24 24 21 19 13.73700 0.01551 0.00028 24 24 21 20 71.94649 0.06903 0.00124 24 24 21 21 1026.53958 0.89925 0.01617 24 24 22 1 -3.56706 -0.00811 -0.00015 24 24 22 3 -1.83622 -0.00376 -0.00007 24 24 22 6 1.46074 0.00279 0.00005 24 24 22 7 -2.20058 -0.00315 -0.00006 24 24 22 8 1.53093 0.00216 0.00004 24 24 22 9 -5.96025 -0.00827 -0.00015 24 24 22 10 6.27082 0.00863 0.00016 24 24 22 11 10.27433 0.01374 0.00025 24 24 22 12 4.02272 0.00522 0.00009 24 24 22 13 12.12089 0.01541 0.00028 24 24 22 14 -23.00079 -0.02786 -0.00050 24 24 22 15 -57.19232 -0.06897 -0.00124 24 24 22 16 13.13206 0.01492 0.00027 24 24 22 17 -28.50258 -0.03163 -0.00057 24 24 22 18 -29.17057 -0.02968 -0.00053 24 24 22 19 14.59152 0.01373 0.00025 24 24 22 20 -21.07085 -0.01685 -0.00030 24 24 22 21 -242.63891 -0.17712 -0.00319 24 24 22 22 161.52527 0.09825 0.00177 24 24 23 1 21.89718 0.03887 0.00070 24 24 23 3 3.26629 0.00522 0.00009 24 24 23 4 2.44273 0.00389 0.00007 24 24 23 6 9.25335 0.01380 0.00025 24 24 23 7 -4.07712 -0.00455 -0.00008 24 24 23 9 -16.84886 -0.01826 -0.00033 24 24 23 10 29.75000 0.03194 0.00057 24 24 23 11 17.49449 0.01826 0.00033 24 24 23 12 15.51253 0.01572 0.00028 24 24 23 13 -56.84083 -0.05639 -0.00101 24 24 23 14 -60.57106 -0.05727 -0.00103 24 24 23 15 -24.90718 -0.02344 -0.00042 24 24 23 16 -92.38710 -0.08193 -0.00147 24 24 23 17 -48.49281 -0.04200 -0.00076 24 24 23 18 -71.25222 -0.05659 -0.00102 24 24 23 19 22.46898 0.01650 0.00030 24 24 23 20 64.51721 0.04026 0.00072 24 24 23 21 -184.21067 -0.10495 -0.00189 24 24 23 22 310.81320 0.14756 0.00265 24 24 23 23 2285.07763 0.84671 0.01523 24 24 24 1 21.29584 0.03334 0.00060 24 24 24 6 7.34190 0.00965 0.00017 24 24 24 8 15.21808 0.01476 0.00027 24 24 24 9 -85.66993 -0.08187 -0.00147 24 24 24 10 103.22329 0.09773 0.00176 24 24 24 11 48.97244 0.04509 0.00081 24 24 24 12 -8.00293 -0.00715 -0.00013 24 24 24 13 -84.27386 -0.07373 -0.00133 24 24 24 14 -92.16317 -0.07684 -0.00138 24 24 24 15 -44.50784 -0.03694 -0.00066 24 24 24 16 -100.57248 -0.07865 -0.00141 24 24 24 17 -45.54866 -0.03479 -0.00063 24 24 24 18 -91.98821 -0.06443 -0.00116 24 24 24 19 11.89177 0.00770 0.00014 24 24 24 20 10.14154 0.00558 0.00010 24 24 24 21 -13.97292 -0.00702 -0.00013 24 24 24 22 265.08631 0.11098 0.00200 24 24 24 23 1472.26125 0.48109 0.00865 24 24 24 24 1226.33758 0.35339 0.00636 Num. of 4th derivatives larger than 0.371D-04: 6480 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,813, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.171168D-06 / 2, 2, 0.283006D-06 / 3, 3, 0.762644D-06 / 4, 4, 0.158178D-05 / 5, 5, 0.227631D-05 / 6, 6, 0.436486D-05 / 7, 7, 0.597245D-05 / 8, 8, 0.845193D-05 / 9, 9, 0.928532D-05 / 10,10, 0.117813D-04 / 11,11, 0.119947D-04 / 12,12, 0.145395D-04 / 13,13, 0.158485D-04 / 14,14, 0.178358D-04 / 15,15, 0.199491D-04 / 16,16, 0.206976D-04 / 17,17, 0.219790D-04 / 18,18, 0.232496D-04 / 19,19, 0.741588D-04 / 20,20, 0.935359D-04 / 21,21, 0.969394D-04 / 22,22, 0.976937D-04 / 23,23, 0.100749D-03 / 24,24, 0.149081D-03 / 1, 1, 1, 0.267925D-09 / 1, 1, 2, -.149335D-08 / 1, 2, 2, -.332979D-08 / 2, 2, 2, -.289623D-08 / 1, 1, 3, -.434560D-09 / 1, 2, 3, 0.199368D-08 / 1, 3, 3, -.729676D-09 / 2, 3, 3, 0.268029D-09 / 3, 3, 3, -.164963D-08 / 1, 1, 4, 0.617723D-09 / 1, 2, 4, 0.577972D-08 / 2, 2, 4, 0.854615D-08 / 1, 3, 4, -.277711D-08 / 2, 3, 4, 0.804491D-09 / 3, 3, 4, 0.409966D-09 / 1, 4, 4, 0.950971D-08 / 2, 4, 4, 0.530889D-08 / 3, 4, 4, -.582081D-09 / 4, 4, 4, 0.690258D-08 / 1, 2, 5, 0.162579D-08 / 1, 3, 5, -.147247D-08 / 2, 3, 5, 0.872156D-09 / 3, 3, 5, -.649704D-09 / 1, 4, 5, 0.333078D-08 / 2, 4, 5, 0.189343D-08 / 3, 4, 5, 0.163906D-08 / 4, 4, 5, 0.275722D-08 / 1, 5, 5, 0.196353D-08 / 2, 5, 5, -.712016D-09 / 3, 5, 5, -.101770D-08 / 4, 5, 5, -.571251D-09 / 1, 1, 6, -.222887D-08 / 1, 2, 6, 0.258134D-08 / 2, 2, 6, -.340698D-09 / 1, 3, 6, -.217631D-08 / 2, 3, 6, 0.266176D-08 / 3, 3, 6, -.149841D-08 / 1, 4, 6, 0.199114D-08 / 2, 4, 6, 0.197004D-08 / 3, 4, 6, 0.702228D-09 / 4, 4, 6, 0.706049D-09 / 1, 5, 6, -.536041D-08 / 3, 5, 6, -.320653D-08 / 4, 5, 6, -.337734D-08 / 5, 5, 6, 0.404134D-08 / 1, 6, 6, 0.163371D-08 / 2, 6, 6, -.154896D-08 / 3, 6, 6, -.314721D-08 / 4, 6, 6, -.507493D-08 / 5, 6, 6, 0.123002D-07 / 6, 6, 6, 0.194206D-07 / 1, 1, 7, -.282933D-08 / 1, 2, 7, -.249843D-08 / 2, 2, 7, 0.206218D-08 / 1, 3, 7, 0.236065D-08 / 2, 3, 7, 0.548078D-08 / 1, 4, 7, 0.488858D-09 / 2, 4, 7, 0.337335D-08 / 4, 4, 7, -.402652D-08 / 1, 5, 7, -.644002D-09 / 2, 5, 7, -.995907D-08 / 3, 5, 7, -.140908D-08 / 4, 5, 7, 0.603307D-08 / 5, 5, 7, 0.493095D-08 / 1, 6, 7, 0.538039D-08 / 2, 6, 7, 0.843548D-08 / 3, 6, 7, 0.116816D-08 / 4, 6, 7, -.924520D-09 / 5, 6, 7, -.653304D-08 / 6, 6, 7, -.318699D-08 / 1, 7, 7, 0.448553D-08 / 2, 7, 7, 0.814846D-08 / 3, 7, 7, -.339909D-08 / 4, 7, 7, -.494582D-08 / 5, 7, 7, -.267564D-08 / 6, 7, 7, 0.789033D-08 / 7, 7, 7, -.589463D-08 / 1, 2, 8, -.100561D-07 / 2, 2, 8, -.449863D-09 / 1, 3, 8, 0.606087D-08 / 2, 3, 8, 0.204809D-08 / 3, 3, 8, 0.419598D-08 / 1, 4, 8, 0.753908D-08 / 2, 4, 8, 0.703701D-08 / 3, 4, 8, 0.607374D-09 / 4, 4, 8, -.748882D-09 / 1, 5, 8, -.755547D-08 / 2, 5, 8, -.491823D-08 / 3, 5, 8, -.356012D-08 / 4, 5, 8, 0.254412D-08 / 5, 5, 8, -.195686D-08 / 1, 6, 8, -.811997D-09 / 2, 6, 8, 0.348008D-08 / 3, 6, 8, 0.767907D-08 / 5, 6, 8, 0.802243D-08 / 6, 6, 8, 0.158998D-07 / 2, 7, 8, 0.669470D-08 / 3, 7, 8, 0.319223D-08 / 4, 7, 8, -.356107D-08 / 5, 7, 8, 0.347556D-08 / 6, 7, 8, 0.109709D-07 / 7, 7, 8, -.179154D-07 / 1, 8, 8, -.185223D-08 / 2, 8, 8, -.364006D-08 / 3, 8, 8, -.423179D-08 / 4, 8, 8, 0.606842D-09 / 5, 8, 8, -.747875D-08 / 6, 8, 8, 0.224271D-07 / 7, 8, 8, 0.157501D-07 / 8, 8, 8, -.216767D-07 / 1, 1, 9, -.355242D-08 / 1, 2, 9, -.994472D-08 / 2, 2, 9, -.724788D-08 / 1, 3, 9, -.121536D-08 / 2, 3, 9, 0.499385D-08 / 3, 3, 9, -.211073D-08 / 1, 4, 9, 0.492147D-08 / 2, 4, 9, 0.419444D-08 / 3, 4, 9, -.748442D-09 / 4, 4, 9, -.115011D-07 / 1, 5, 9, -.291510D-08 / 2, 5, 9, -.716520D-08 / 3, 5, 9, -.205653D-08 / 4, 5, 9, -.104051D-07 / 5, 5, 9, 0.158066D-08 / 1, 6, 9, 0.376390D-08 / 2, 6, 9, 0.304684D-08 / 3, 6, 9, -.361440D-08 / 4, 6, 9, 0.165216D-08 / 5, 6, 9, -.961180D-08 / 6, 6, 9, -.211952D-07 / 1, 7, 9, 0.563908D-08 / 2, 7, 9, -.524399D-09 / 3, 7, 9, 0.995714D-08 / 4, 7, 9, 0.141285D-08 / 5, 7, 9, 0.355374D-08 / 6, 7, 9, 0.168869D-07 / 7, 7, 9, -.146390D-07 / 1, 8, 9, -.650045D-08 / 2, 8, 9, -.349157D-08 / 3, 8, 9, -.362932D-08 / 4, 8, 9, 0.534196D-08 / 5, 8, 9, 0.340951D-08 / 6, 8, 9, -.132349D-07 / 7, 8, 9, -.257011D-07 / 8, 8, 9, 0.121190D-07 / 1, 9, 9, -.108394D-08 / 2, 9, 9, -.294562D-08 / 3, 9, 9, -.967884D-09 / 4, 9, 9, -.108264D-08 / 5, 9, 9, -.506930D-08 / 6, 9, 9, 0.258008D-07 / 7, 9, 9, -.106428D-07 / 8, 9, 9, -.233963D-07 / 9, 9, 9, -.192344D-08 / 1, 1,10, -.179002D-08 / 1, 2,10, -.626022D-08 / 2, 2,10, -.104385D-08 / 1, 3,10, -.729244D-09 / 2, 3,10, 0.940989D-08 / 3, 3,10, -.952665D-09 / 1, 4,10, 0.587505D-08 / 2, 4,10, 0.122333D-07 / 3, 4,10, -.182257D-08 / 4, 4,10, 0.454171D-08 / 1, 5,10, -.464607D-08 / 2, 5,10, -.392826D-08 / 4, 5,10, 0.149925D-07 / 5, 5,10, -.202374D-08 / 1, 6,10, -.808767D-09 / 2, 6,10, 0.251910D-08 / 3, 6,10, -.374100D-08 / 4, 6,10, -.186956D-08 / 5, 6,10, 0.680825D-08 / 6, 6,10, -.819723D-08 / 1, 7,10, 0.685323D-08 / 2, 7,10, 0.103230D-07 / 3, 7,10, 0.504063D-08 / 4, 7,10, -.400796D-08 / 5, 7,10, -.428604D-08 / 6, 7,10, 0.130400D-07 / 7, 7,10, -.829578D-08 / 1, 8,10, 0.454394D-08 / 2, 8,10, -.482910D-08 / 3, 8,10, 0.567589D-08 / 4, 8,10, -.489714D-09 / 5, 8,10, 0.148959D-08 / 6, 8,10, -.761962D-08 / 7, 8,10, -.818410D-08 / 8, 8,10, 0.303308D-07 / 1, 9,10, -.563327D-08 / 2, 9,10, -.182179D-08 / 3, 9,10, 0.988119D-09 / 4, 9,10, -.149835D-07 / 5, 9,10, 0.346886D-08 / 6, 9,10, 0.245541D-07 / 7, 9,10, -.158622D-07 / 8, 9,10, -.401405D-07 / 9, 9,10, 0.386541D-08 / 1,10,10, 0.356922D-08 / 2,10,10, 0.814390D-08 / 3,10,10, -.258563D-08 / 4,10,10, 0.590658D-08 / 5,10,10, 0.126696D-08 / 6,10,10, 0.224297D-07 / 7,10,10, 0.306221D-08 / 8,10,10, -.588496D-07 / 9,10,10, 0.195448D-07 / 10,10,10, 0.113723D-07 / 1, 1,11, -.107889D-07 / 1, 2,11, 0.280155D-08 / 2, 2,11, -.302584D-08 / 1, 3,11, -.653326D-08 / 2, 3,11, 0.617536D-08 / 3, 3,11, -.201135D-08 / 1, 4,11, 0.114830D-08 / 2, 4,11, 0.574499D-08 / 3, 4,11, 0.504213D-09 / 4, 4,11, -.337647D-09 / 1, 5,11, 0.380508D-08 / 2, 5,11, -.133641D-07 / 5, 5,11, -.757907D-08 / 1, 6,11, 0.178810D-08 / 2, 6,11, -.151231D-08 / 3, 6,11, 0.184585D-08 / 4, 6,11, 0.338327D-08 / 5, 6,11, -.170143D-08 / 6, 6,11, 0.547737D-08 / 1, 7,11, -.291733D-08 / 2, 7,11, 0.326182D-08 / 4, 7,11, -.327665D-08 / 5, 7,11, -.504801D-08 / 6, 7,11, 0.630506D-08 / 7, 7,11, 0.266204D-08 / 1, 8,11, -.512415D-08 / 2, 8,11, -.870418D-08 / 4, 8,11, 0.273191D-08 / 5, 8,11, 0.172474D-07 / 6, 8,11, 0.121517D-07 / 7, 8,11, -.198034D-07 / 8, 8,11, 0.186288D-08 / 3, 9,11, -.502486D-08 / 4, 9,11, 0.480200D-08 / 5, 9,11, 0.545755D-08 / 6, 9,11, -.118702D-07 / 7, 9,11, -.493134D-08 / 8, 9,11, 0.177728D-07 / 9, 9,11, -.100458D-07 / 1,10,11, 0.658686D-09 / 2,10,11, -.379318D-08 / 3,10,11, -.111560D-08 / 4,10,11, -.241928D-08 / 5,10,11, 0.303597D-08 / 6,10,11, -.339617D-08 / 7,10,11, -.183746D-07 / 8,10,11, 0.985007D-07 / 9,10,11, -.632433D-07 / 10,10,11, -.115180D-07 / 1,11,11, 0.118526D-08 / 2,11,11, -.157952D-08 / 3,11,11, 0.432030D-08 / 4,11,11, 0.438612D-08 / 5,11,11, 0.262231D-08 / 6,11,11, 0.177433D-07 / 7,11,11, 0.258746D-07 / 8,11,11, -.935947D-07 / 9,11,11, 0.249992D-07 / 10,11,11, -.331494D-07 / 11,11,11, 0.574174D-07 / 1, 1,12, 0.304873D-08 / 1, 2,12, 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0.665283D-02 / 13,25,10, -.183538D+00 / 13,25,11, -.876554D-01 / 13,25,12, -.132378D+00 / 14,25, 1, 0.574949D-01 / 14,25, 2, 0.673112D-01 / 14,25, 3, 0.378510D-02 / 14,25, 4, 0.707057D-01 / 14,25, 5, -.139498D+00 / 14,25, 6, -.510449D-01 / 14,25, 7, -.230051D+00 / 14,25, 8, 0.970637D-01 / 14,25, 9, 0.119126D+00 / 14,25,10, -.382699D-01 / 14,25,11, 0.219516D+00 / 14,25,12, 0.199942D-01 / 14,25,13, 0.572648D-02 / 15,25, 1, 0.165954D-02 / 15,25, 2, 0.730816D-01 / 15,25, 3, -.177182D+00 / 15,25, 4, 0.149527D+00 / 15,25, 5, 0.495434D-01 / 15,25, 6, -.133995D+00 / 15,25, 7, 0.246565D+00 / 15,25, 8, -.290679D-01 / 15,25, 9, -.389057D+00 / 15,25,10, 0.254612D-01 / 15,25,11, 0.128997D+00 / 15,25,12, -.902825D-01 / 15,25,13, 0.147294D+00 / 15,25,14, -.251358D+00 / 16,25, 1, -.867595D-01 / 16,25, 2, -.179570D-01 / 16,25, 3, 0.316437D-01 / 16,25, 4, -.128299D+00 / 16,25, 5, 0.111854D+00 / 16,25, 6, -.663129D-02 / 16,25, 7, 0.547902D-01 / 16,25, 8, 0.938692D-01 / 16,25, 9, -.147270D+00 / 16,25,10, 0.948750D-01 / 16,25,11, -.189606D+00 / 16,25,12, -.409841D-01 / 16,25,13, 0.357948D-01 / 16,25,14, -.213275D-01 / 16,25,15, -.150001D+00 / 17,25, 1, 0.552850D-01 / 17,25, 2, -.101051D-01 / 17,25, 3, -.172239D-02 / 17,25, 4, 0.397794D-01 / 17,25, 5, 0.281772D-01 / 17,25, 6, -.779742D-01 / 17,25, 7, -.117915D-01 / 17,25, 8, 0.291510D-01 / 17,25, 9, -.208661D+00 / 17,25,10, 0.392133D-01 / 17,25,11, 0.199574D+00 / 17,25,12, 0.341098D+00 / 17,25,13, -.588152D-01 / 17,25,14, 0.558222D+00 / 17,25,15, -.905139D-01 / 17,25,16, -.390045D-01 / 18,25, 1, 0.169204D-01 / 18,25, 2, -.363679D-01 / 18,25, 3, 0.571555D-02 / 18,25, 4, -.118959D-01 / 18,25, 5, -.910693D-01 / 18,25, 6, 0.222222D-01 / 18,25, 7, -.796419D-01 / 18,25, 8, 0.101587D+00 / 18,25, 9, 0.771400D-01 / 18,25,10, 0.127858D-01 / 18,25,11, 0.158660D-01 / 18,25,12, -.211288D+00 / 18,25,13, 0.765784D-01 / 18,25,14, 0.217241D-01 / 18,25,15, -.460998D+00 / 18,25,16, -.473867D+00 / 18,25,17, -.574773D-01 / 19,25, 1, -.916466D-01 / 19,25, 2, -.291643D+00 / 19,25, 3, -.230780D-01 / 19,25, 4, 0.872699D-01 / 19,25, 6, -.818340D-01 / 19,25, 7, -.346860D+00 / 19,25, 8, -.264246D+00 / 19,25, 9, -.202519D+00 / 19,25,10, -.213875D+00 / 19,25,11, -.136914D+00 / 19,25,12, -.481222D-01 / 19,25,13, 0.106642D+00 / 19,25,14, 0.317709D-01 / 19,25,15, 0.613978D-02 / 19,25,16, 0.729213D-02 / 19,25,18, -.567982D-02 / 20,25, 1, 0.389123D-01 / 20,25, 2, -.161945D-01 / 20,25, 3, -.816538D-02 / 20,25, 4, 0.832342D-02 / 20,25, 5, -.114617D-01 / 20,25, 6, -.382002D-01 / 20,25, 7, 0.856153D-02 / 20,25, 8, 0.385801D-01 / 20,25,10, -.505755D-01 / 20,25,11, 0.125226D-01 / 20,25,12, 0.172305D+00 / 20,25,13, 0.111456D+00 / 20,25,14, -.709935D-01 / 20,25,15, 0.893674D-01 / 20,25,16, -.201570D+00 / 20,25,17, 0.134754D-01 / 21,25, 1, 0.616347D-01 / 21,25, 2, -.421116D-01 / 21,25, 3, -.257290D-01 / 21,25, 4, 0.187546D-01 / 21,25, 5, -.111893D-01 / 21,25, 6, -.742237D-01 / 21,25, 7, 0.136482D+00 / 21,25, 8, 0.203546D+00 / 21,25, 9, -.280984D-01 / 21,25,10, -.118806D+00 / 21,25,11, -.468071D-01 / 21,25,12, 0.279530D+00 / 21,25,13, 0.556445D+00 / 21,25,14, 0.216925D+00 / 21,25,15, 0.988750D-01 / 21,25,16, -.302660D+00 / 21,25,17, 0.453042D-01 / 21,25,18, 0.428264D-01 / 21,25,19, -.183846D-02 / 21,25,20, -.211231D-02 / 22,25, 1, 0.489030D-01 / 22,25, 2, -.108390D-01 / 22,25, 3, -.273362D-01 / 22,25, 4, -.756284D-02 / 22,25, 5, 0.169566D-01 / 22,25, 6, -.947701D-01 / 22,25, 7, -.100268D+00 / 22,25, 8, -.560963D-01 / 22,25, 9, -.222043D-01 / 22,25,10, -.278266D-01 / 22,25,11, 0.105169D+00 / 22,25,12, 0.304891D+00 / 22,25,13, -.140976D+00 / 22,25,14, -.509422D+00 / 22,25,15, 0.747082D-01 / 22,25,16, -.608181D+00 / 22,25,17, 0.260551D-01 / 22,25,18, 0.947898D-01 / 22,25,19, 0.109443D-02 / 22,25,20, 0.730912D-02 / 22,25,21, 0.397972D-02 / 23,25, 1, -.164060D-01 / 23,25, 2, 0.682313D-02 / 23,25, 3, 0.248469D-01 / 23,25, 4, -.694417D-02 / 23,25, 5, 0.435038D-01 / 23,25, 6, 0.103132D-01 / 23,25, 7, -.714579D-01 / 23,25, 8, -.158059D+00 / 23,25, 9, -.112487D-01 / 23,25,10, 0.422891D-01 / 23,25,11, 0.531370D-01 / 23,25,12, -.482842D-01 / 23,25,13, -.393598D+00 / 23,25,14, -.231444D+00 / 23,25,15, -.575720D-01 / 23,25,16, 0.132335D-02 / 23,25,17, 0.488268D-01 / 23,25,19, 0.237231D-02 / 23,25,20, 0.193697D-02 / 23,25,21, 0.131073D-02 / 23,25,22, -.374538D-02 / 24,25, 1, 0.185983D+00 / 24,25, 2, 0.101323D+00 / 24,25, 3, -.255049D-01 / 24,25, 4, 0.458213D+00 / 24,25, 5, -.454005D-02 / 24,25, 6, -.163315D-01 / 24,25, 7, 0.248422D-01 / 24,25, 8, 0.625963D-01 / 24,25, 9, -.246003D+00 / 24,25,10, 0.217301D+00 / 24,25,11, -.137058D+00 / 24,25,12, -.402309D+00 / 24,25,13, -.151154D+00 / 24,25,14, 0.196369D+00 / 24,25,15, 0.424917D+00 / 24,25,16, -.289479D+00 / 24,25,17, 0.709526D-01 / 24,25,18, -.136502D-01 / 24,25,19, -.109974D-02 / 24,25,20, 0.112716D-02 / 24,25,21, -.458131D-02 / 24,25,22, -.676789D-02 / 24,25,23, 0.171440D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -1.12334 -0.83445 -0.91423 -0.38254 0.46275 -1.62596 Q( 2) 0.59714 0.37209 1.35385 0.00014 -0.49425 -0.80651 Q( 3) -1.76107 -0.49999 -1.17040 -0.45888 -0.00976 -2.45696 Q( 4) 2.21625 -0.83658 1.16701 0.05597 0.58564 0.23341 Q( 5) -2.45123 -0.31456 -2.48862 -0.29153 0.18497 -0.63922 Q( 6) 2.60095 -0.29099 1.57396 0.33364 1.28245 1.14486 Q( 7) -0.15331 0.03954 0.27716 0.85159 -1.07726 -0.60507 Q( 8) -0.31823 -0.01307 -0.58336 -0.02923 -1.30266 0.25590 Q( 9) 2.23567 -0.01944 -1.23369 0.27008 0.06580 1.87940 Q( 10) -1.94116 -0.86200 1.52109 1.89285 1.02440 -0.97356 Q( 11) -0.17913 -1.32199 -0.24002 -0.63776 -0.33792 -1.98317 Q( 12) -3.30101 -0.85427 -0.81228 2.13805 -0.84325 -1.29971 Q( 13) 0.98707 0.13341 -0.54721 -0.19164 2.12939 0.91332 Q( 14) -5.12024 0.98082 -0.62390 -2.18462 -1.53359 -3.04248 Q( 15) 0.37965 0.81716 -4.70632 1.21395 1.25573 0.80099 Q( 16) 2.08201 0.73869 -2.84006 0.84224 -0.35453 -0.65320 Q( 17) 5.16796 -3.37220 5.19967 -2.27898 0.77000 9.07855 Q( 18) -1.97301 3.56775 -0.41006 -0.54698 -0.16780 -2.70963 Q( 19) -6.88914 -3.83396 -9.28045 -1.18703 2.03755 -14.47054 Q( 20) 1.49127 -7.20031 -3.53748 0.46394 -1.86527 -0.96925 Q( 21) -1.09405 1.55128 3.24140 0.36446 0.71718 4.28913 Q( 22) -0.88813 -0.22519 13.35858 -1.40972 0.14118 15.64648 Q( 23) -1.27138 0.32792 7.04521 -0.03668 -0.34591 2.74673 Q( 24) 2.95389 3.00039 -13.56459 -1.72350 -0.56846 -9.99281 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00228 -0.00075 -0.00045 Q( 2) -0.00044 0.00015 0.00010 Q( 3) -0.00023 0.00013 0.00007 Q( 4) -0.00034 0.00017 0.00009 Q( 5) 0.00048 -0.00019 -0.00014 Q( 6) 0.00007 0.00011 0.00008 Q( 7) -0.00144 0.00009 -0.00008 Q( 8) -0.00027 0.00007 -0.00002 Q( 9) 0.00118 0.00012 0.00014 Q( 10) 0.00063 -0.00003 0.00004 Q( 11) 0.00097 -0.00005 0.00007 Q( 12) 0.00106 -0.00015 -0.00012 Q( 13) 0.00022 0.00008 0.00005 Q( 14) 0.00157 0.00015 0.00009 Q( 15) 0.00065 0.00018 0.00022 Q( 16) 0.00090 0.00008 0.00012 Q( 17) 0.00137 0.00011 0.00011 Q( 18) -0.00048 0.00031 0.00029 Q( 19) 0.00030 0.00054 0.00041 Q( 20) -0.00121 0.00041 0.00028 Q( 21) -0.00366 0.00157 0.00088 Q( 22) 0.00054 -0.00003 0.00005 Q( 23) 0.00154 -0.00041 -0.00056 Q( 24) -0.00298 0.00065 0.00035 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 68.42474 -22.53618 -13.54669 Q( 2) -13.30536 4.42367 3.04405 Q( 3) -6.94059 3.75109 2.17983 Q( 4) -10.31390 5.00726 2.83243 Q( 5) 14.32263 -5.59105 -4.21290 Q( 6) 1.95215 3.25320 2.30916 Q( 7) -43.11343 2.65687 -2.41937 Q( 8) -8.01379 2.02368 -0.71274 Q( 9) 35.48994 3.46410 4.24146 Q( 10) 18.81166 -0.98261 1.12234 Q( 11) 29.18189 -1.62721 2.11036 Q( 12) 31.67733 -4.45786 -3.52603 Q( 13) 6.68942 2.39196 1.48025 Q( 14) 47.11319 4.49975 2.79332 Q( 15) 19.46983 5.50922 6.55559 Q( 16) 27.02178 2.48308 3.45888 Q( 17) 40.95984 3.15174 3.34899 Q( 18) -14.38255 9.25867 8.59873 Q( 19) 9.11211 16.04958 12.42796 Q( 20) -36.13253 12.20675 8.26150 Q( 21) -109.78932 47.02738 26.37821 Q( 22) 16.31149 -0.95509 1.61324 Q( 23) 46.19867 -12.27409 -16.79449 Q( 24) -89.25109 19.46938 10.45189 ================================================== 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 -0.5183566714D-05 -0.1553994206D+00 TauP bbaa 0.5089133027D-06 0.1525683699D-01 TauP bbbb -0.6047459483D-06 -0.1812982743D-01 TauP ccaa 0.4856020778D-06 0.1455798405D-01 TauP ccbb -0.3429178686D-06 -0.1028041907D-01 TauP cccc -0.2086413374D-06 -0.6254909937D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910538552 | [2B-A-C]/[A-C] Delta : 0.0544730724 | [B-C]/[A-C] Sigma : 35.7144951268 | [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 : 0.1016734107D-06 0.3048092171D-02 DELTA K : 0.1662137878D-05 0.4982963999D-01 DELTA JK : -0.4679196101D-06 -0.1402787701D-01 delta J : 0.2475653818D-07 0.7421823433D-03 delta K : 0.2570445060D-06 0.7706000426D-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 0.404970351 0.404970319 12140.70473 b 0.112688101 0.112688687 3378.32184 c 0.095849330 0.095848776 2873.47402 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9768742482D-07 0.2928595320D-02 DJK -0.4440036948D-06 -0.1331089590D-01 DK 0.1642207948D-05 0.4923215574D-01 dJ 0.2475653818D-07 0.7421823433D-03 R5 0.1383522065D-07 0.4147694805D-03 R6 -0.1992992945D-08 -0.5974842537D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.9807480873D-07 0.2940208798D-02 D JK : -0.4463279982D-06 -0.1338057677D-01 D K : 0.1644144868D-05 0.4929022313D-01 d 1 : -0.2475653818D-07 -0.7421823433D-03 d 2 : -0.1799300991D-08 -0.5394168669D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.404970351 0.404970337 12140.70527 b 0.112688101 0.112688165 3378.30621 c 0.095849330 0.095849283 2873.48921 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1511864871D-06 0.4532456858D-02 DJK -0.5568296255D-06 -0.1669333221D-01 DK 0.1701534817D-05 0.5101073051D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.9768742482D-07 0.2928595320D-02 DJK -0.4440036948D-06 -0.1331089590D-01 DK 0.1642207948D-05 0.4923215574D-01 dJ 0.2475653818D-07 0.7421823433D-03 R5 0.1383522065D-07 0.4147694805D-03 R6 -0.1992992945D-08 -0.5974842537D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.4049704 A00= 0.4036112 A0= 0.4036112 Be= 0.1126881 B00= 0.1110502 B0= 0.1110503 Ce= 0.0958493 C00= 0.0948153 C0= 0.0948153 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 12140.706 A00= 12099.959 A0= 12099.958 Be= 3378.304 B00= 3329.203 B0= 3329.205 Ce= 2873.491 C00= 2842.493 C0= 2842.491 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.3695244388D-10 0.1107806398D+01 Phi aab -0.8391554557D-11 -0.2515724767D+00 Phi aac -0.1042879252D-10 -0.3126473344D+00 Phi abb 0.2177920922D-11 0.6529242665D-01 Phi abc 0.1034274687D-11 0.3100677506D-01 Phi acc 0.1013302629D-11 0.3037804858D-01 Phi bbb -0.1424125503D-12 -0.4269420850D-02 Phi bbc -0.1854207793D-12 -0.5558775118D-02 Phi bcc -0.1091166678D-12 -0.3271235406D-02 Phi ccc -0.3575682670D-13 -0.1071962697D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8910538552 | [2B-A-C]/[A-C] Delta : 0.0544730724 | [B-C]/[A-C] Sigma : 35.7144951268 | [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 : -0.8908468848D-13 -0.2670691773D-02 Phi K : 0.6048035087D-10 0.1813155305D+01 Phi JK : 0.3750328471D-11 0.1124320191D+00 Phi KJ : -0.2718915077D-10 -0.8151102339D+00 phi j : -0.2666393089D-13 -0.7993645382D-03 phi k : 0.1581524644D-10 0.4741291604D+00 phi jk : -0.1228824817D-11 -0.3683924124D-01 rho : 0.1936919534D-09 mu : 0.1111960027D-13 nu : 0.8126745426D-15 lambda : 0.6190935749D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.9868604694D-13 -0.2958533258D-02 H K : 0.5843943521D-10 0.1751970192D+01 H JK : 0.2933258482D-11 0.8793687702D-01 H KJ : -0.2432156376D-10 -0.7291421382D+00 h 1 : -0.2819461324D-13 -0.8452532404D-03 h 2 : 0.4800679228D-14 0.1439207426D-03 h 3 : 0.1530682344D-14 0.4588870222D-04 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.015885 0.015885 0.068581 2 0.019323 0.019323 0.101482 3 0.019623 0.019623 0.104655 4 0.019699 0.019699 0.105469 5 0.020054 0.020054 0.109307 6 0.022522 0.022522 0.137868 7 0.040224 0.040283 0.439756 8 0.041371 0.041444 0.465178 9 0.042632 0.042726 0.493976 10 0.043424 0.043532 0.512512 11 0.045925 0.046090 0.573237 12 0.048719 0.048971 0.645119 13 0.050865 0.051203 0.703196 14 0.056002 0.056631 0.852390 15 0.056507 0.057172 0.867829 16 0.063650 0.064990 1.101108 17 0.066714 0.068451 1.209681 18 0.079363 0.083553 1.711882 19 0.092835 0.101329 2.342376 20 0.128552 0.158513 4.491541 21 0.154214 0.209504 6.463707 22 0.222093 0.386673 13.406173 23 0.364583 0.963018 36.126908 24 0.468795 1.561126 59.731479 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.033135 0.076499 2 0.001187 -0.001992 3 -0.011923 -0.002053 4 0.007605 0.004626 5 -0.015155 -0.003934 6 -0.046988 -0.169770 7 -0.003873 -0.003912 8 -0.003066 -0.006974 9 0.018268 0.021575 10 -0.018414 -0.027553 11 -0.013179 -0.018206 12 -0.013248 -0.011885 13 0.010821 0.008608 14 -0.007569 0.017358 15 -0.009301 -0.004649 16 0.015924 0.037435 17 0.051084 0.050812 18 -0.001392 0.005730 19 -0.064781 -0.054621 20 -0.005233 -0.006397 21 -0.051930 -0.145411 22 0.047750 0.086816 23 0.251223 0.741560 24 -0.102590 -0.025375 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040855 0.046942 Y(1) (Angs) 0.034550 0.043135 Z(1) (Angs) 0.037283 0.048345 X(2) (Angs) 0.036590 0.039042 Y(2) (Angs) 0.046160 0.062901 Z(2) (Angs) 0.037405 0.048084 X(3) (Angs) 0.035517 0.056755 Y(3) (Angs) 0.019119 0.030795 Z(3) (Angs) 0.012348 0.017735 X(4) (Angs) 0.223820 0.338624 Y(4) (Angs) 0.180970 0.274174 Z(4) (Angs) 0.188932 0.300420 X(5) (Angs) 0.116091 0.118640 Y(5) (Angs) 0.094422 0.098423 Z(5) (Angs) 0.136990 0.168854 X(6) (Angs) 0.125290 0.134731 Y(6) (Angs) 0.145981 0.180012 Z(6) (Angs) 0.080168 0.086872 X(7) (Angs) 0.059062 0.097931 Y(7) (Angs) 0.028157 0.036742 Z(7) (Angs) 0.027060 0.040469 X(8) (Angs) 0.172796 0.250860 Y(8) (Angs) 0.101783 0.113531 Z(8) (Angs) 0.185966 0.236903 X(9) (Angs) 0.140703 0.166571 Y(9) (Angs) 0.129240 0.160354 Z(9) (Angs) 0.080054 0.084485 X(10) (Angs) 0.102366 0.106825 Y(10) (Angs) 0.099040 0.102523 Z(10) (Angs) 0.144760 0.187472 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -1.282405 -1.284639 -1.281417 Y(1) (Angs) 0.519385 0.517596 0.513740 Z(1) (Angs) -0.313622 -0.320405 -0.323693 X(2) (Angs) 0.050730 0.049360 0.046964 Y(2) (Angs) 0.928464 0.927054 0.920815 Z(2) (Angs) 0.299192 0.308576 0.319337 X(3) (Angs) 1.424607 1.433162 1.432894 Y(3) (Angs) -0.241519 -0.241994 -0.245147 Z(3) (Angs) -0.086569 -0.089811 -0.094560 X(4) (Angs) 1.205704 1.295801 1.481559 Y(4) (Angs) -1.093704 -1.041624 -0.889196 Z(4) (Angs) 0.928180 0.952948 1.031046 X(5) (Angs) 0.367573 0.363068 0.350924 Y(5) (Angs) 1.892194 1.904182 1.908809 Z(5) (Angs) -0.104018 -0.078288 -0.039684 X(6) (Angs) -0.024874 -0.035192 -0.046476 Y(6) (Angs) 1.022808 1.003953 0.966187 Z(6) (Angs) 1.381693 1.396644 1.405939 X(7) (Angs) -1.744368 -1.761337 -1.772372 Y(7) (Angs) -0.740987 -0.740241 -0.734276 Z(7) (Angs) 0.146572 0.147851 0.142207 X(8) (Angs) -1.137072 -1.177904 -1.190535 Y(8) (Angs) -1.413610 -1.418508 -1.404590 Z(8) (Angs) -0.186678 -0.164943 -0.122021 X(9) (Angs) -1.208785 -1.198648 -1.184660 Y(9) (Angs) 0.531585 0.520121 0.510223 Z(9) (Angs) -1.407499 -1.420213 -1.418712 X(10) (Angs) -2.046816 -2.050563 -2.040454 Y(10) (Angs) 1.243340 1.255827 1.258067 Z(10) (Angs) -0.019778 -0.042659 -0.061835 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.523199 0.000000 3 S 2.821071 1.845321 0.000000 4 H 3.214781 2.412209 1.343076 0.000000 5 H 2.156609 1.091670 2.381251 3.268560 0.000000 6 H 2.170003 1.089231 2.419775 2.489904 1.765555 7 O 1.419058 2.456162 3.216554 3.072172 3.384779 8 H 1.942603 2.670628 2.818869 2.614163 3.633061 9 H 1.096420 2.157935 3.045866 3.731852 2.456669 10 H 1.093059 2.144898 3.776247 4.115736 2.501475 6 7 8 9 10 6 H 0.000000 7 O 2.755568 0.000000 8 H 3.103693 0.965549 0.000000 9 H 3.069615 2.078804 2.297680 0.000000 10 H 2.470021 2.014126 2.813339 1.770497 0.000000 Interatomic angles: C1-C2-S3=113.4055 C1-C2-H4=107.387 C1-S3-H4= 94.3329 C2-S3-H4= 97.0653 C1-C2-H5=110.0301 C1-H5-S3= 76.6996 S3-C2-H5=105.4514 H4-C2-H5=134.2189 H4-S3-H5=120.1146 C1-C2-H6=111.2444 C1-H6-S3= 75.6333 S3-C2-H6=108.3216 C1-H6-H4= 86.9566 H4-C2-H6= 81.182 H4-S3-H6= 77.0236 C1-H5-H6= 66.3139 H5-C2-H6=108.1044 S3-H5-H6= 69.5907 H4-H6-H5= 98.9425 C2-C1-O7=113.1403 S3-C1-O7= 92.6778 S3-C2-O7= 95.7506 H4-C2-O7= 78.2491 H5-C1-O7=141.5289 H5-C2-O7=142.1118 H6-C1-O7= 98.1258 H6-C2-O7= 94.0081 S3-H6-O7= 76.5482 H4-H6-O7= 71.4982 H5-H6-O7= 94.3994 C2-C1-H8=100.1059 C1-H8-S3= 69.9136 S3-C2-H8= 74.7565 C1-H8-H4= 88.4612 C2-H4-H8= 64.042 S3-H4-H8= 84.3471 H5-C1-H8=124.7377 H5-C2-H8=146.7292 H5-S3-H8= 88.219 H6-C1-H8= 97.8417 H6-C2-H8=103.0555 H6-S3-H8= 72.2083 H6-H4-H8= 74.8576 C1-O7-H8=107.5803 C2-O7-H8= 92.0206 S3-H8-O7=105.6442 H4-H8-O7=109.3433 H6-O7-H8=102.0122 C2-C1-H9=109.8544 S3-C1-H9= 91.0811 S3-C2-H9= 98.7781 H4-C2-H9=109.3605 H5-C1-H9= 92.2071 H5-C2-H9= 92.2722 S3-H5-H9= 78.0213 H6-C1-H9=137.5567 H6-C2-H9=139.5897 H6-H5-H9= 91.7845 O7-C1-H9=110.8109 C2-H9-O7= 70.8349 H5-H9-O7= 96.183 H6-O7-H9= 77.4365 H8-C1-H9= 94.0855 C2-H9-H8= 73.5764 S3-H8-H9= 72.255 H4-H8-H9= 98.6828 H5-H9-H8= 99.6097 H8-O7-H9= 90.3657 C2-C1-H10=109.0285 S3-C1-H10=145.9002 S3-C2-H10=142.1922 H4-C2-H10=129.0557 H5-C1-H10= 95.0089 H5-C2-H10= 95.6991 S3-H5-H10=101.2899 H6-C1-H10= 92.3838 H6-C2-H10= 93.8531 S3-H6-H10=101.1115 H4-H6-H10=112.1554 H5-H6-H10= 70.1555 O7-C1-H10=105.8676 C2-H10-O7= 72.3163 H5-H10-O7= 96.5111 H6-H10-O7= 75.0636 H8-C1-H10=133.9314 H8-C2-H10= 70.5333 S3-H8-H10= 84.2072 H4-H8-H10= 98.5647 H5-H10-H8= 86.0355 H6-H10-H8= 71.617 H8-O7-H10=138.7863 H9-C1-H10=107.9262 C2-H10-H9= 66.0878 H5-H9-H10= 70.4392 H6-H10-H9= 91.2243 O7-H10-H9= 66.2716 H8-H9-H10= 86.4829 Dihedral angles: H4-S3-C2-C1= -86.35 H5-C2-S3-C1=-120.46 H4-S3-H5-C1= -66.2 H5-C2-S3-H4= 153.19 H6-C2-S3-C1= 124. H4-S3-H6-C1=-108.08 H6-C2-S3-H4= 37.65 H6-C2-H5-C1=-121.67 H6-H5-S3-C1= 69.36 H6-C2-H5-S3= 115.69 H4-H6-H5-C1= 82.49 H6-H5-S3-H4= 3.16 O7-C1-C2-S3= 61. O7-C1-C2-H4= 25.71 O7-C1-S3-H4= -29.71 O7-C2-S3-H4= -58.51 O7-C1-C2-H5= 178.83 O7-C1-H5-S3= 38.53 O7-C2-H5-S3=-121.63 O7-C1-C2-H6= -61.39 O7-C1-H6-S3= 87.78 O7-C2-H6-S3= 97.41 O7-C1-H6-H4= 57.75 O7-C2-H6-H4= 77.44 O7-H6-S3-H4= -76.49 O7-C1-H5-H6= -34.75 O7-C2-H6-H5=-148.79 O7-H6-H5-S3= -73.43 H8-C1-C2-S3= 34.72 H8-C1-C2-H4= -0.58 S3-H4-H8-C1= -47.57 H8-H4-S3-C2= 60.36 H8-C1-C2-H5= 152.54 H8-C1-H5-S3= 6.73 H8-C2-H5-S3= -85.64 H5-C1-H8-H4= 15.99 H8-H4-C2-H5=-143.19 H8-H4-S3-H5= 73.68 H8-C1-C2-H6= -87.68 H8-C1-H6-S3= 59.21 H8-C2-H6-S3= 78.02 H8-C1-H6-H4= 29.19 H8-H4-C2-H6= 110.09 H8-H4-S3-H6= 75.9 H8-C1-H5-H6= -66.55 H8-C2-H6-H5=-168.18 H8-S3-H5-H6= 65.55 H8-H4-H6-H5= -86.46 H8-O7-C1-C2= -66.95 S3-H8-O7-C1= 36.8 H8-O7-C2-S3= -7.59 H4-H8-O7-C1= 66.26 H8-O7-C2-H4= -36.36 O7-H8-H4-S3= -87.19 H8-O7-C1-H5= -66.06 H8-O7-C2-H5= 116.84 O7-H8-S3-H5= -21.99 H8-O7-C1-H6= -91.46 H8-O7-C2-H6=-116.48 H8-O7-H6-S3= 18.57 O7-H8-H4-H6= -15.1 H8-O7-H6-H5= 83.93 H9-C1-C2-S3= -63.41 H9-C1-C2-H4= -98.7 H9-C1-S3-H4=-140.6 H9-C2-S3-H4=-111.97 H9-C1-C2-H5= 54.42 H9-C1-H5-S3= -89.78 H9-C2-H5-S3= -99.75 H9-H5-S3-H4= -93.32 H9-C1-C2-H6= 174.2 H9-C1-H6-S3= -45.69 H9-C2-H6-S3= 129.56 H9-C1-H6-H4= -75.72 H9-C2-H6-H4= 109.59 H9-C1-H5-H6=-163.07 H9-C2-H6-H5=-116.64 H9-H5-H6-S3= 76.52 H9-H5-H6-H4= 75.02 H9-C1-O7-C2= 123.89 O7-H9-C2-S3= 90.62 O7-H9-C2-H4= 57.72 O7-H9-C2-H5=-163.37 O7-H9-H5-S3= 64.59 H9-C1-O7-H6= 148.4 O7-H9-C2-H6= -41.61 H9-O7-H6-S3= -69.1 H9-O7-H6-H4=-101.71 O7-H9-H5-H6= -4.11 H9-C1-H8-C2= 111.01 H9-C1-H8-S3= 89.65 H8-H9-C2-S3= 64.66 H9-C1-H8-H4= 111.53 H8-H9-C2-H4= 31.76 H9-H8-H4-S3= -20.96 H8-H9-C2-H5= 170.67 H8-H9-H5-S3= 39.74 H5-H9-H8-H4= -23.43 H8-H9-C2-H6= -67.57 H9-H8-S3-H6= 75.19 H9-H8-H4-H6= 51.13 H8-H9-H5-H6= -28.96 H9-C1-O7-H8= 56.94 H8-O7-H9-C2= -92.19 H9-O7-H8-S3= 61.2 H9-O7-H8-H4= 90.66 H8-O7-H9-H5= -99.53 H10-C1-C2-S3= 178.51 H10-C1-C2-H4= 143.22 H10-C1-S3-H4= 94.16 H10-C2-S3-H4= -85.19 H10-C1-C2-H5= -63.66 H10-C1-H5-S3= 162. H10-C2-H5-S3=-148.36 H10-H5-S3-H4= -58.31 H10-C1-C2-H6= 56.12 H10-C1-H6-S3=-165.82 H10-C2-H6-S3= 148.92 H10-C1-H6-H4= 164.15 H10-C2-H6-H4= 128.95 H10-H6-S3-H4=-114.41 H10-C1-H5-H6= 88.72 H10-C2-H6-H5= -97.28 H10-H6-H5-S3=-111.92 H10-C1-O7-C2=-119.35 O7-H10-C2-S3= 34.87 O7-H10-C2-H4= -10.29 O7-H10-C2-H5= 159.3 O7-H10-H5-S3= 3.74 H10-C1-O7-H6= -94.83 O7-H10-C2-H6= -92.06 O7-H10-H6-S3= 57.82 O7-H10-H6-H4= 26.7 O7-H10-H6-H5= 118.51 H10-C1-H8-C2=-129.17 H10-C1-H8-S3=-150.53 H10-C2-H8-S3= 164.76 H10-C1-H8-H4=-128.65 H10-C2-H4-H8= 22.28 H10-H8-H4-S3= -60.33 H8-H10-H5-S3= -4.09 H5-H10-H8-H4= 27.87 H8-H10-H6-S3= 44.66 H10-H6-H4-H8= -14.34 H8-H10-H6-H5= 105.34 H10-C1-O7-H8= 173.7 H8-O7-H10-C2= -45.82 H10-O7-H8-S3= 41.78 H10-O7-H8-H4= 71.24 H8-O7-H10-H5= -36.93 H8-O7-H10-H6= -72.89 H10-C1-H9-C2= 118.76 H9-H10-C2-S3= -36.43 H9-H10-C2-H4= -81.59 H10-C1-H9-H5= 95.99 H9-H10-C2-H5= 88. H10-H9-H5-S3= 122.49 H9-H10-C2-H6=-163.35 H9-H10-H6-S3= -7.2 H9-H10-H6-H4= -38.32 H10-H9-H5-H6= 53.79 H10-C1-H9-O7=-115.49 H9-H10-O7-C2= 71.06 O7-H10-H9-H5=-108.29 H9-H10-O7-H6= 98.13 H10-C1-H9-H8=-138.95 H8-H9-H10-C2= 73.53 H10-H9-H8-S3=-103.16 H10-H9-H8-H4= -92.9 H8-H9-H10-H6= 66.29 H9-H10-O7-H8= 25.24 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530630 0.000000 3 S 2.831359 1.854803 0.000000 4 H 3.272807 2.417545 1.321220 0.000000 5 H 2.167067 1.096748 2.398189 3.257486 0.000000 6 H 2.178513 1.094054 2.432693 2.480483 1.773259 7 O 1.424310 2.466643 3.241844 3.175705 3.399590 8 H 1.945266 2.689248 2.864872 2.740608 3.663656 9 H 1.103168 2.170675 3.045852 3.780637 2.480997 10 H 1.099439 2.154329 3.792365 4.179433 2.499449 6 7 8 9 10 6 H 0.000000 7 O 2.753411 0.000000 8 H 3.100429 0.947776 0.000000 9 H 3.085840 2.089009 2.309636 0.000000 10 H 2.489327 2.025891 2.815769 1.778954 0.000000 Interatomic angles: C1-C2-S3=113.1633 C1-C2-H4=109.94 C1-S3-H4= 97.2876 C2-S3-H4= 97.7226 C1-C2-H5=110.0397 C1-H5-S3= 76.4748 S3-C2-H5=105.8057 H4-C2-H5=132.2261 H4-S3-H5=119.4352 C1-C2-H6=111.1081 C1-H6-S3= 75.5365 S3-C2-H6=108.3953 C1-H6-H4= 89.0062 H4-C2-H6= 80.3286 H4-S3-H6= 76.4067 C1-H5-H6= 66.255 H5-C2-H6=108.0768 S3-H5-H6= 69.506 H4-H6-H5= 98.5901 C2-C1-O7=113.1312 S3-C1-O7= 93.3001 S3-C2-O7= 96.1793 H4-C2-O7= 81.1068 H5-C1-O7=141.5181 H5-C2-O7=142.1108 H6-C1-O7= 97.4691 H6-C2-O7= 93.1862 S3-H6-O7= 77.1046 H4-H6-O7= 74.5061 H5-H6-O7= 94.8846 C2-C1-H8=100.6954 S3-C1-H8= 70.9622 S3-C2-H8= 75.6954 C1-H8-H4= 86.8617 H4-C2-H8= 64.657 S3-H4-H8= 81.6708 H5-C1-H8=125.8866 H5-C2-H8=147.7251 H5-S3-H8= 87.7627 H6-C1-H8= 97.3391 H6-C2-H8=101.6043 H6-S3-H8= 71.1094 H6-H4-H8= 72.6649 C1-O7-H8=108.5099 C2-O7-H8= 93.0582 S3-H8-O7=104.981 H4-H8-O7=108.8201 H6-O7-H8=102.5389 C2-C1-H9=109.9457 S3-C1-H9= 90.4003 S3-C2-H9= 98.0318 H4-C2-H9=110.8576 H5-C1-H9= 92.9034 H5-C2-H9= 92.8972 S3-H5-H9= 77.2343 H6-C1-H9=137.7789 H6-C2-H9=139.5361 H6-H5-H9= 91.4497 O7-C1-H9=110.8467 C2-H9-O7= 70.7403 H5-H9-O7= 95.7466 H6-O7-H9= 77.8419 H8-C1-H9= 94.455 C2-H9-H8= 73.7002 S3-H8-H9= 71.2002 H4-H8-H9= 96.5672 H5-H9-H8= 99.7084 H8-O7-H9= 91.0444 C2-C1-H10=108.8882 S3-C1-H10=145.9216 S3-C2-H10=142.0355 H4-C2-H10=132.0896 H5-C1-H10= 94.1194 H5-C2-H10= 94.8953 S3-H5-H10=101.4678 H6-C1-H10= 92.8966 H6-C2-H10= 94.3636 S3-H6-H10=100.7894 H4-H6-H10=114.4841 H5-H6-H10= 69.485 O7-C1-H10=106.0675 C2-H10-O7= 72.2506 H5-H10-O7= 96.8378 H6-H10-O7= 74.3568 H8-C1-H10=133.3406 H8-C2-H10= 70.0966 S3-H8-H10= 83.7586 H4-H8-H10= 97.5511 H5-H10-H8= 86.9317 H6-H10-H8= 71.2221 H8-O7-H10=139.6367 H9-C1-H10=107.7355 C2-H10-H9= 66.1931 H5-H9-H10= 69.6286 H6-H10-H9= 91.0414 O7-H10-H9= 66.2328 H8-H9-H10= 86.0187 Dihedral angles: H4-S3-C2-C1= -91.19 H5-C2-S3-C1=-120.56 H4-S3-H5-C1= -71.89 H5-C2-S3-H4= 148.25 H6-C2-S3-C1= 123.72 H4-S3-H6-C1=-113.06 H6-C2-S3-H4= 32.52 H6-C2-H5-C1=-121.49 H6-H5-S3-C1= 69.38 H6-C2-H5-S3= 115.94 H4-H6-H5-C1= 84.96 H6-H5-S3-H4= -2.52 O7-C1-C2-S3= 62.47 O7-C1-C2-H4= 27.3 O7-C1-S3-H4= -32.41 O7-C2-S3-H4= -62.92 O7-C1-C2-H5=-179.41 O7-C1-H5-S3= 41.04 O7-C2-H5-S3=-123.09 O7-C1-C2-H6= -59.75 O7-C1-H6-S3= 88.99 O7-C2-H6-S3= 97.59 O7-C1-H6-H4= 60.54 O7-C2-H6-H4= 80.41 O7-H6-S3-H4= -81.32 O7-C1-H5-H6= -32.25 O7-C2-H6-H5=-148.17 O7-H6-H5-S3= -73.85 H8-C1-C2-S3= 36.73 H8-C1-C2-H4= 1.56 S3-H4-H8-C1= -47.48 H8-C2-S3-H4= -65.17 H8-C1-C2-H5= 154.85 H8-C1-H5-S3= 9.14 H8-C2-H5-S3= -88.13 H5-C1-H8-H4= 13.15 H8-H4-S3-H5= 76.13 H8-C1-C2-H6= -85.49 H8-C1-H6-S3= 61.24 H8-C2-H6-S3= 78.61 H8-C1-H6-H4= 32.78 H8-C2-H6-H4= 61.43 H8-H4-S3-H6= 74.37 H8-C1-H5-H6= -64.15 H8-C2-H6-H5=-167.16 H8-S3-H5-H6= 64.36 H8-H4-H6-H5= -88.65 H8-O7-C1-C2= -67.47 H8-O7-C1-S3= -35.13 H8-O7-C2-S3= -6.21 H4-H8-O7-C1= 64.11 H8-O7-C2-H4= -35.42 O7-H8-H4-S3= -86.21 H8-O7-C1-H5= -67.92 H8-O7-C2-H5= 119.61 O7-H8-S3-H5= -20.08 H8-O7-C1-H6= -91.56 H8-O7-C2-H6=-115.11 H8-O7-H6-S3= 20.5 O7-H8-H4-H6= -12.12 H8-O7-H6-H5= 85.99 H9-C1-C2-S3= -62.05 H9-C1-C2-H4= -97.22 H9-C1-S3-H4=-143.32 H9-C2-S3-H4=-116.42 H9-C1-C2-H5= 56.07 H9-C1-H5-S3= -88.48 H9-C2-H5-S3= -99.19 H9-H5-S3-H4= -98.97 H9-C1-C2-H6= 175.73 H9-C1-H6-S3= -43.74 H9-C2-H6-S3= 128.08 H9-C1-H6-H4= -72.2 H9-C2-H6-H4= 110.9 H9-C1-H5-H6=-161.77 H9-C2-H6-H5=-117.68 H9-H5-H6-S3= 75.79 H9-H5-H6-H4= 76.97 H9-C1-O7-C2= 124.03 O7-H9-C2-S3= 91.72 O7-H9-C2-H4= 60.45 O7-H9-C2-H5=-161.87 O7-H9-H5-S3= 66.04 H9-C1-O7-H6= 148.12 O7-H9-C2-H6= -39.32 H9-O7-H6-S3= -67.85 H9-O7-H6-H4= -99.93 O7-H9-H5-H6= -2.56 H9-C1-H8-C2= 111.28 H9-C1-H8-S3= 88.88 H8-H9-C2-S3= 66.45 H9-C1-H8-H4= 109.99 H8-H9-C2-H4= 35.18 H9-H8-H4-S3= -20.71 H8-H9-C2-H5= 172.86 H8-H9-H5-S3= 41.92 H5-H9-H8-H4= -25.37 H8-H9-C2-H6= -64.59 H9-H8-S3-H6= 76.6 H9-H8-H4-H6= 53.38 H8-H9-H5-H6= -26.68 H9-C1-O7-H8= 56.56 H8-O7-H9-C2= -92.98 H9-O7-H8-S3= 60.32 H9-O7-H8-H4= 88.44 H8-O7-H9-H5=-100.92 H10-C1-C2-S3=-179.87 H10-C1-C2-H4= 144.96 H10-C1-S3-H4= 93.04 H10-C2-S3-H4= -91.29 H10-C1-C2-H5= -61.75 H10-C1-H5-S3= 163.49 H10-C2-H5-S3=-147.85 H10-H5-S3-H4= -64.58 H10-C1-C2-H6= 57.91 H10-C1-H6-S3=-164.38 H10-C2-H6-S3= 149.16 H10-C1-H6-H4= 167.16 H10-C2-H6-H4= 131.98 H10-H6-S3-H4=-120. H10-C1-H5-H6= 90.2 H10-C2-H6-H5= -96.6 H10-H6-H5-S3=-111.84 H10-C1-O7-C2=-119.3 O7-H10-C2-S3= 37.15 O7-H10-C2-H4= -9.7 O7-H10-C2-H5= 160.8 O7-H10-H5-S3= 5.45 H10-C1-O7-H6= -95.21 O7-H10-C2-H6= -90.6 O7-H10-H6-S3= 59.31 O7-H10-H6-H4= 29.79 O7-H10-H6-H5= 120.07 H10-C1-H8-C2=-129.14 H10-C1-H8-S3=-151.54 H10-C2-H8-S3= 163.26 H10-C1-H8-H4=-130.43 H10-C2-H8-H4=-163.79 H10-H8-H4-S3= -60.08 H8-H10-H5-S3= -2.33 H5-H10-H8-H4= 25.37 H8-H10-H6-S3= 46.53 H10-H6-H4-H8= -17.35 H8-H10-H6-H5= 107.3 H10-C1-O7-H8= 173.23 H8-O7-H10-C2= -46.68 H10-O7-H8-S3= 41.44 H10-O7-H8-H4= 69.56 H8-O7-H10-H5= -38.36 H8-O7-H10-H6= -73.75 H10-C1-H9-C2= 118.53 H9-H10-C2-S3= -34.11 H9-H10-C2-H4= -80.96 H10-C1-H9-H5= 95.26 H9-H10-C2-H5= 89.55 H10-H9-H5-S3= 123.95 H9-H10-C2-H6=-161.86 H9-H10-H6-S3= -5.63 H9-H10-H6-H4= -35.14 H10-H9-H5-H6= 55.35 H10-C1-H9-O7=-115.64 H9-H10-O7-C2= 71.21 O7-H10-H9-H5=-108.25 H9-H10-O7-H6= 98.28 H10-C1-H9-H8=-138.39 H8-H9-H10-C2= 73.88 H10-H9-H8-S3=-103.72 H10-H9-H8-H4= -93.9 H8-H9-H10-H6= 66.03 H9-H10-O7-H8= 24.53 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530946 0.000000 3 S 2.827702 1.857843 0.000000 4 H 3.381950 2.416760 1.297750 0.000000 5 H 2.165968 1.094267 2.411057 3.202129 0.000000 6 H 2.172882 1.091555 2.430507 2.432670 1.770957 7 O 1.419733 2.465904 3.251005 3.376700 3.395198 8 H 1.931042 2.670901 2.868352 2.955551 3.655337 9 H 1.099291 2.169401 3.029117 3.881805 2.493147 10 H 1.094865 2.148569 3.784821 4.267283 2.478436 6 7 8 9 10 6 H 0.000000 7 O 2.732638 0.000000 8 H 3.043701 0.926106 0.000000 9 H 3.079289 2.081021 2.312563 0.000000 10 H 2.493091 2.020626 2.795662 1.769963 0.000000 Interatomic angles: C1-C2-S3=112.7578 C1-C2-H4=116.0791 C1-S3-H4=103.8552 C2-S3-H4= 98.4069 C1-C2-H5=110.0774 C1-H5-S3= 76.102 S3-C2-H5=106.6383 H4-C2-H5=127.4405 H4-S3-H5=116.1324 C1-C2-H6=110.7868 C1-H6-S3= 75.5657 S3-C2-H6=108.1628 C1-H6-H4= 94.3306 H4-C2-H6= 77.8069 H4-S3-H6= 74.615 C1-H5-H6= 66.1149 H5-C2-H6=108.2312 S3-H5-H6= 69.1311 H4-H6-H5= 98.002 C2-C1-O7=113.3256 S3-C1-O7= 93.9815 S3-C2-O7= 96.4971 H4-C2-O7= 87.5028 H5-C1-O7=141.6066 H5-C2-O7=141.9413 H6-C1-O7= 96.7974 H6-C2-O7= 92.0773 S3-H6-O7= 77.8065 H4-H6-O7= 81.4219 H5-H6-O7= 95.4768 C2-C1-H8=100.3374 S3-C1-H8= 71.322 S3-C2-H8= 76.256 C1-H8-H4= 84.8399 H4-C2-H8= 70.8304 H4-S3-H8= 80.9089 H5-C1-H8=126.2055 H5-C2-H8=149.381 H5-S3-H8= 87.1856 H6-C1-H8= 95.5649 H6-C2-H8= 99.2664 H6-S3-H8= 69.5539 H6-H4-H8= 67.9902 C1-O7-H8=108.988 C2-O7-H8= 92.4514 S3-H8-O7=106.2191 H4-H8-O7=109.2979 H6-O7-H8=100.6931 C2-C1-H9=110.0517 S3-C1-H9= 89.7347 S3-C2-H9= 97.2529 H4-C2-H9=115.543 H5-C1-H9= 93.8039 H5-C2-H9= 93.7686 S3-H5-H9= 76.2701 H6-C1-H9=138.0353 H6-C2-H9=139.1827 H6-H5-H9= 90.8432 O7-C1-H9=110.7634 C2-H9-O7= 70.8881 H5-H9-O7= 95.4245 H6-O7-H9= 78.2508 H8-C1-H9= 95.5497 C2-H9-H8= 73.0779 S3-H8-H9= 70.631 H4-H8-H9= 94.1329 H5-H9-H8= 98.9693 H8-O7-H9= 92.3735 C2-C1-H10=108.6822 S3-C1-H10=145.9492 S3-C2-H10=141.6046 H4-C2-H10=138.289 H5-C1-H10= 93.0517 H5-C2-H10= 94.0106 S3-H5-H10=101.4331 H6-C1-H10= 93.559 H6-C2-H10= 94.986 S3-H6-H10=100.4687 H4-H6-H10=120.0625 H6-H5-H10= 69.5755 O7-C1-H10=106.2235 C2-H10-O7= 72.4475 H5-H10-O7= 97.4679 H6-H10-O7= 73.6802 H8-C1-H10=133.0793 H8-C2-H10= 69.9528 S3-H8-H10= 83.8495 H4-H8-H10= 95.7606 H5-H10-H8= 87.5314 H6-H10-H8= 70.0024 H8-O7-H10=140.1934 H9-C1-H10=107.5438 C2-H10-H9= 66.4177 H5-H10-H9= 69.5899 H6-H10-H9= 90.8683 O7-H10-H9= 66.2128 H8-H9-H10= 85.3406 Dihedral angles: H4-S3-C2-C1=-103.2 H5-C2-S3-C1=-120.92 H4-S3-H5-C1= -85.27 H5-C2-S3-H4= 135.87 H6-C2-S3-C1= 122.86 H4-S3-H6-C1=-125.5 H6-C2-S3-H4= 19.66 H6-C2-H5-C1=-121.21 H6-H5-S3-C1= 69.39 H6-C2-H5-S3= 116.17 H4-H6-H5-C1= 91.16 H6-H5-S3-H4= -15.88 O7-C1-C2-S3= 63.81 O7-C1-C2-H4= 28.65 O7-C1-S3-H4= -41.58 O7-C2-S3-H4= -74.68 O7-C1-C2-H5=-177.25 O7-C1-H5-S3= 43.9 O7-C2-H5-S3=-124.98 O7-C1-C2-H6= -57.58 O7-C1-H6-S3= 90.27 O7-C2-H6-S3= 97.53 O7-C1-H6-H4= 65.44 O7-C2-H6-H4= 86.99 O7-H6-S3-H4= -93.65 O7-C1-H5-H6= -29.14 O7-C2-H6-H5=-147.3 O7-H6-H5-S3= -74.47 H8-C1-C2-S3= 39.03 H8-C1-C2-H4= 3.87 H8-C1-S3-H4= -56.42 H8-C2-S3-H4= -75.74 H8-C1-C2-H5= 157.97 H8-C1-H5-S3= 12.62 H8-C2-H5-S3= -91.04 H5-C1-H8-H4= 9.89 H8-C1-C2-H6= -82.36 H8-C1-H6-S3= 63.17 H8-C2-H6-S3= 78.47 H8-C1-H6-H4= 38.34 H8-C2-H6-H4= 67.94 H8-S3-H6-H4= 85.85 H8-C1-H5-H6= -60.41 H8-C2-H6-H5=-166.36 H8-S3-H5-H6= 62.56 H8-H4-H6-H5= -91.84 H8-O7-C1-C2= -65.38 H8-O7-C1-S3= -32.36 H8-O7-C2-S3= -2.98 H4-H8-O7-C1= 60.06 H8-O7-C2-H4= -33.83 O7-H8-S3-H4= 100.91 H8-O7-C1-H5= -67.48 H8-O7-C2-H5= 124.82 O7-H8-S3-H5= -16.12 H8-O7-C1-H6= -88.92 H8-O7-C2-H6=-111.53 H8-O7-H6-S3= 23.61 H8-O7-H6-H4= -7.67 H8-O7-H6-H5= 89.63 H9-C1-C2-S3= -60.83 H9-C1-C2-H4= -95.98 H9-C1-S3-H4=-152.37 H9-C2-S3-H4=-127.97 H9-C1-C2-H5= 58.11 H9-C1-H5-S3= -87.09 H9-C2-H5-S3= -98.73 H9-H5-S3-H4=-112.16 H9-C1-C2-H6= 177.78 H9-C1-H6-S3= -41.53 H9-C2-H6-S3= 125.67 H9-C1-H6-H4= -66.36 H9-C2-H6-H4= 115.13 H9-C1-H5-H6=-160.13 H9-C2-H6-H5=-119.16 H9-H5-H6-S3= 74.95 H9-H5-H6-H4= 82.56 H9-C1-O7-C2= 124.25 O7-H9-C2-S3= 92.68 O7-H9-C2-H4= 65.03 O7-H9-C2-H5=-160. O7-H9-H5-S3= 67.63 H9-C1-O7-H6= 147.78 O7-H9-C2-H6= -36.23 H9-O7-H6-S3= -66.61 H9-O7-H6-H4= -97.88 O7-H9-H5-H6= -0.63 H9-C1-H8-C2= 111.59 H9-C1-H8-S3= 87.84 H8-H9-C2-S3= 67.96 H9-C1-H8-H4= 108.73 H8-H9-C2-H4= 40.31 H9-H8-S3-H4= 155.07 H8-H9-C2-H5= 175.28 H8-H9-H5-S3= 44.12 H5-H9-H8-H4= -26.5 H8-H9-C2-H6= -60.95 H9-H8-S3-H6= 78.2 H9-H8-H4-H6= 56.04 H8-H9-H5-H6= -24.14 H9-C1-O7-H8= 58.87 H8-O7-H9-C2= -91.36 H9-O7-H8-S3= 58.28 H9-O7-H8-H4= 85.09 H8-O7-H9-H5=-100.01 H10-C1-C2-S3=-178.36 H10-C1-C2-H4= 146.49 H10-C1-S3-H4= 85.52 H10-C2-S3-H4=-104.48 H10-C1-C2-H5= -59.41 H10-C1-H5-S3= 165.08 H10-C2-H5-S3=-147.24 H10-H5-S3-H4= -78.62 H10-C1-C2-H6= 60.26 H10-C1-H6-S3=-162.92 H10-C2-H6-S3= 148.94 H10-C1-H6-H4= 172.25 H10-C2-H6-H4= 138.4 H10-H6-S3-H4=-133.03 H10-C1-H5-H6= 92.05 H10-C2-H6-H5= -95.89 H10-H5-H6-S3= 111.61 H10-H5-H6-H4= 119.22 H10-C1-O7-C2=-119.26 O7-H10-C2-S3= 39.2 O7-H10-C2-H4= -11.43 O7-H10-C2-H5= 162.61 O7-H10-H5-S3= 7.35 H10-C1-O7-H6= -95.73 O7-H10-C2-H6= -88.67 O7-H10-H6-S3= 60.91 O7-H10-H6-H4= 35.16 O7-H10-H5-H6= -55.06 H10-C1-H8-C2=-128.05 H10-C1-H8-S3=-151.8 H10-C2-H8-S3= 161.47 H10-C1-H8-H4=-130.91 H10-C2-H8-H4=-165.5 H10-H8-S3-H4= 117.18 H8-H10-H5-S3= 0.18 H5-H10-H8-H4= 22.66 H8-H10-H6-S3= 48.62 H8-H10-H6-H4= 22.87 H8-H10-H5-H6= -62.23 H10-C1-O7-H8= 175.36 H8-O7-H10-C2= -43.64 H10-O7-H8-S3= 37.02 H10-O7-H8-H4= 63.83 H8-O7-H10-H5= -36.01 H8-O7-H10-H6= -70.67 H10-C1-H9-C2= 118.23 H9-H10-C2-S3= -31.93 H9-H10-C2-H4= -82.55 H10-C1-H9-H5= 94.41 H9-H10-C2-H5= 91.48 H9-H10-H5-S3= -53.78 H9-H10-C2-H6=-159.8 H9-H10-H6-S3= -3.95 H9-H10-H6-H4= -29.7 H9-H10-H5-H6=-116.19 H10-C1-H9-O7=-115.67 H9-H10-O7-C2= 71.39 H9-H10-O7-H6= 98.41 H10-C1-H9-H8=-138.63 H8-H9-H10-C2= 73.5 H10-H9-H8-S3=-104.61 H10-H9-H8-H4= -94.05 H8-H9-H10-H5= 101.52 H8-H9-H10-H6= 64.83 H9-H10-O7-H8= 27.74 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.2725 Y= 0.8351 Z= 0.0158 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.2814 Y= 0.8093 Z= 0.0594 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.3965 Y= 0.8897 Z= 0.2056 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 5 7 7 8.640 -136.430 2098.591 8 15 21 -0.590 5.078 50.710 8 13 22 0.561 -2.005 1.434 11 19 19 13.904 -33.724 1.880 11 13 24 -1.103 -4.760 5.979 12 14 23 -4.440 14.319 7.506 14 17 23 7.490 -15.520 2.158 15 17 23 -2.116 -8.650 9.232 21 23 23 60.128 118.230 3.511 21 22 24 -9.105 -17.001 1.730 10 Active Fermi resonances over 10 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 95.19030 -28.349 3 3 4 4 23.73443 -71.084 9 9 10 10 51.54070 -17.602 23 23 24 24 73.41096 -105.374 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 2 4 59.46237 -22.229 3 5 65.99375 39.192 3 4 11.86721 -29.357 4 5 54.12654 41.540 9 10 25.77035 -40.338 10 11 75.48380 22.749 11 12 75.18494 -18.645 12 13 52.12563 16.138 20 21 77.92425 -62.409 23 24 36.70548 -439.675 10 Active 1-1 Darling-Dennison resonances over 10 ================================================== 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 0.313511D-05 0.000000D+00 3 0.221834D-04 0.708264D-03 0.000000D+00 4 0.581039D-05 0.892611D-03 0.896390D-05 0.000000D+00 5 0.342829D-04 0.225546D-04 0.749234D-03 0.397085D-03 0.000000D+00 6 0.144294D-05 0.358106D-05 0.603562D-05 0.130673D-04 0.000000D+00 7 0.284912D-03 0.224156D-01 0.359413D+00 0.161495D+00 0.149463D+00 8 0.478556D-02 0.889042D+00 0.495349D-01 0.130746D-01 0.592370D-03 9 0.783096D-01 0.890939D-02 0.122948D+00 0.676913D-01 0.877629D-01 10 0.181953D+00 0.664316D-02 0.673862D-02 0.236649D-01 0.410804D+00 11 0.390892D-01 0.189989D+00 0.753954D-01 0.196640D-01 0.256518D-01 12 0.255550D-01 0.514322D-01 0.427493D-01 0.118675D+00 0.293426D-01 13 0.158348D+00 0.750846D-01 0.301542D-01 0.492081D-01 0.153480D+00 14 0.197790D-01 0.235925D-01 0.147033D-01 0.932078D-01 0.302142D-02 15 0.481620D-01 0.209039D-01 0.128911D-01 0.175801D+00 0.110915D+00 16 0.833685D-01 0.199969D-01 0.471945D-01 0.294600D-01 0.236348D+00 17 0.405253D-02 0.102124D-01 0.414800D-01 0.459591D-01 0.978172D-02 18 0.171840D-01 0.354520D-01 0.269689D+00 0.427474D+00 0.203075D-01 19 0.760902D-02 0.545727D-02 0.252181D-01 0.790955D-02 0.550155D-01 20 0.613100D-01 0.173502D-01 0.182266D+00 0.222047D+00 0.272580D-01 21 0.152280D+01 0.467109D-03 0.953266D-03 0.125636D-01 0.141317D-01 22 0.770504D-01 0.165334D-01 0.303895D-01 0.216968D+00 0.238391D+00 23 0.505831D+00 0.582355D-02 0.206849D-01 0.224904D+00 0.486814D-01 24 0.128498D+00 0.531791D-02 0.139319D-01 0.102236D+00 0.198692D+00 6 7 8 9 10 6 0.000000D+00 7 0.300351D-04 0.000000D+00 8 0.252068D-03 0.121490D-02 0.000000D+00 9 0.417473D-04 0.185533D+00 0.240981D-02 0.000000D+00 10 0.191004D-04 0.449295D-01 0.232742D-02 0.878877D-02 0.000000D+00 11 0.160647D-02 0.257428D-01 0.974391D-01 0.671231D-02 0.154626D-01 12 0.229249D-01 0.170401D-01 0.604983D-01 0.732311D-02 0.724543D-02 13 0.339659D-02 0.588109D-01 0.249767D-01 0.151544D-02 0.670458D-02 14 0.461444D-01 0.302391D-02 0.129303D-01 0.803575D-02 0.157882D-01 15 0.105050D+00 0.264258D-02 0.588279D-02 0.268880D-01 0.868761D-03 16 0.929658D-01 0.276843D-02 0.103181D-01 0.496969D-01 0.357405D-01 17 0.156006D+00 0.391222D-02 0.141919D-01 0.394040D-02 0.151587D-01 18 0.270390D+00 0.178041D-02 0.822410D-02 0.380650D-02 0.153797D-01 19 0.114777D-01 0.658771D-02 0.253474D-02 0.437591D-02 0.171998D-01 20 0.239366D-03 0.298860D-02 0.196817D-02 0.162776D-01 0.157739D-01 21 0.220829D+00 0.258296D-03 0.604791D-02 0.767195D-01 0.167739D+00 22 0.149040D+00 0.433970D-02 0.759631D-02 0.605284D-01 0.773268D-01 23 0.257015D+01 0.221164D-02 0.226294D-02 0.522029D-01 0.656546D-01 24 0.139608D+01 0.539043D-02 0.341689D-02 0.214900D-01 0.366354D-02 11 12 13 14 15 11 0.000000D+00 12 0.107310D-01 0.000000D+00 13 0.576856D-02 0.170922D-01 0.000000D+00 14 0.246913D-01 0.395919D-01 0.385722D-02 0.000000D+00 15 0.241142D-01 0.158200D-01 0.788877D-01 0.784431D-01 0.000000D+00 16 0.119915D-01 0.862030D-02 0.216890D-01 0.252518D-01 0.618850D-01 17 0.339859D-02 0.123958D-01 0.155059D-02 0.357142D-01 0.428845D-02 18 0.315999D-01 0.551543D-01 0.606569D-02 0.263769D-02 0.196466D-01 19 0.634603D-02 0.817638D-02 0.287147D-01 0.132577D-01 0.684123D-01 20 0.137621D-01 0.549458D-01 0.175674D-01 0.127279D+00 0.816681D-01 21 0.451342D-01 0.327797D-01 0.165555D+00 0.358496D-01 0.361972D-01 22 0.770899D-03 0.146904D-01 0.514724D-01 0.285898D+00 0.738410D-01 23 0.116146D-01 0.112066D-01 0.730411D-01 0.739348D-01 0.354603D-01 24 0.104665D-01 0.373411D-01 0.721795D-01 0.286932D+00 0.158624D+00 16 17 18 19 20 16 0.000000D+00 17 0.119226D-01 0.000000D+00 18 0.125006D-02 0.115550D-01 0.000000D+00 19 0.253126D-01 0.420005D-01 0.207055D-01 0.000000D+00 20 0.202669D-01 0.644685D-02 0.747415D-02 0.270006D-01 0.000000D+00 21 0.520106D-01 0.224409D-01 0.164794D-01 0.238052D-02 0.854476D-02 22 0.864680D-01 0.528101D-01 0.706101D-02 0.854658D-01 0.303252D-01 23 0.794423D-01 0.161100D+00 0.147898D+00 0.119419D+00 0.293228D-01 24 0.499704D-01 0.138133D+00 0.294245D-01 0.111549D+00 0.105396D+00 21 22 23 24 21 0.000000D+00 22 0.856548D-03 0.000000D+00 23 0.177562D-02 0.105617D-01 0.000000D+00 24 0.110886D-01 0.381498D-01 0.121509D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.190288D+03 2 0.183897D+01 -0.760420D+02 3 -0.119439D+01 -0.563589D+02 -0.622102D+02 4 0.377484D+00 -0.159720D+03 -0.149302D+03 -0.419958D+02 5 -0.431780D+01 -0.781165D+01 -0.617047D+02 -0.309467D+02 -0.106387D+03 6 0.879103D+00 -0.619823D+00 -0.502326D+00 -0.767940D+00 0.142809D+00 7 0.824565D+00 0.367316D+00 0.347432D+02 0.145714D+02 0.231455D+02 8 0.196588D+01 0.414243D+02 0.152175D+02 0.364465D+02 0.786044D+00 9 0.285037D+02 0.156375D+01 0.415118D+02 0.174576D+02 0.545044D+02 10 0.508405D+02 0.489406D+01 0.688296D+01 0.482838D+01 0.584045D+02 11 0.975953D+01 0.505442D+02 0.219909D+02 0.408561D+02 0.517238D+01 12 0.498093D+01 0.312861D+02 0.251232D+02 0.372457D+02 0.253026D+01 13 0.521279D+02 0.244176D+02 0.232336D+02 0.182238D+02 0.191940D+02 14 0.920300D+01 0.107246D+02 0.524911D+01 0.681610D+01 0.385122D+01 15 0.211113D+02 0.110216D+02 0.128176D+02 0.113227D+02 0.115743D+02 16 0.273648D+02 0.954727D+01 0.220670D+02 0.122663D+02 0.349850D+02 17 0.226228D+00 0.113593D+02 0.655731D+01 0.109212D+02 0.224847D+01 18 0.851138D+01 0.485789D+02 0.178272D+02 0.361974D+02 0.793879D+01 19 0.227308D+01 0.309307D+01 0.110088D+02 0.584441D+01 0.120588D+02 20 0.190994D+02 0.322548D+02 0.147659D+02 0.254475D+02 0.945800D+01 21 0.694098D+03 -0.193050D+01 -0.124844D+01 -0.120454D+01 0.108972D+02 22 0.255305D+02 0.202465D+02 0.296640D+02 0.229941D+02 0.363539D+02 23 0.171989D+03 0.236594D+02 0.131787D+02 0.177470D+02 0.296585D+01 24 0.104564D+03 0.770602D+01 0.216967D+02 0.130302D+02 0.228744D+02 6 7 8 9 10 6 -0.104138D+03 7 -0.165774D+00 -0.473223D+01 8 -0.394028D+00 -0.510015D+00 -0.983193D+01 9 -0.312327D-01 -0.584526D+01 -0.110015D+01 -0.131306D+02 10 0.123349D+00 -0.559524D+01 -0.179392D+01 -0.228444D+02 -0.108978D+02 11 0.311527D+00 -0.198356D+01 -0.509717D+01 -0.817885D+01 -0.577622D+01 12 0.230580D+01 -0.196224D+01 -0.467663D+01 -0.514205D+01 -0.625849D+01 13 0.198634D+00 -0.256276D+01 -0.279866D+01 -0.228206D+02 -0.221357D+02 14 0.497285D+01 -0.237466D+01 -0.387843D+01 -0.652310D+01 -0.821041D+01 15 0.107901D+02 -0.799963D+01 -0.798910D+01 -0.822555D+01 -0.825519D+01 16 0.124662D+02 -0.190799D+02 -0.136627D+01 -0.899672D+01 -0.102227D+02 17 0.226510D+02 -0.770749D+00 -0.440058D+01 -0.349658D+01 -0.250898D+01 18 0.453511D+02 -0.291360D+01 -0.298582D+02 -0.198218D+01 -0.201136D+01 19 0.279265D+01 -0.554754D+01 -0.548035D+00 -0.297277D+01 -0.143097D+01 20 -0.186992D+00 -0.329859D+01 -0.171971D+02 -0.311442D+01 -0.235233D+01 21 0.300526D+02 -0.247739D+01 -0.274626D+01 -0.239335D+02 -0.374190D+02 22 0.181646D+02 -0.157034D+02 -0.901291D+01 -0.542263D+01 -0.464869D+01 23 0.455836D+03 -0.154251D+01 -0.835971D+01 -0.415782D+01 -0.166945D+02 24 0.186075D+03 -0.109139D+02 -0.404731D+01 -0.910926D+01 -0.126725D+02 11 12 13 14 15 11 -0.981899D+01 12 -0.247580D+02 -0.925836D+01 13 -0.188012D+02 -0.796501D+01 -0.774242D+01 14 -0.558723D+01 -0.480949D+01 -0.103811D+02 -0.858222D+01 15 -0.513447D+01 -0.414074D+01 -0.921969D+01 -0.701927D+01 -0.386315D+01 16 -0.782634D+01 -0.616127D+01 -0.113347D+02 -0.397527D+01 -0.114241D+02 17 -0.638058D+01 -0.954446D+01 -0.410002D+01 -0.931374D+01 -0.875938D+01 18 -0.939936D+01 -0.745276D+01 -0.525802D+01 -0.734298D+01 -0.139566D+02 19 -0.512336D+01 -0.403719D+01 -0.308038D+01 -0.134101D+01 -0.295654D+01 20 -0.599025D+01 -0.649956D+01 -0.385440D+01 -0.125989D+01 -0.515964D+01 21 -0.620661D+01 -0.217736D+01 -0.438053D+02 -0.105667D+02 -0.192324D+02 22 -0.474638D+01 -0.360495D+01 -0.495940D+01 0.563289D+00 -0.616303D+01 23 -0.869308D+01 -0.988259D+01 -0.116030D+02 -0.796734D+01 -0.102560D+02 24 -0.421226D+01 -0.327526D+01 -0.152762D+02 0.205216D+01 -0.151316D+02 16 17 18 19 20 16 -0.547936D+01 17 -0.657166D+01 -0.411867D+01 18 -0.895693D+01 -0.132395D+02 -0.137072D+02 19 -0.906025D+01 -0.356284D+01 -0.725842D+01 -0.576528D+01 20 -0.395929D+01 -0.499587D+01 -0.183455D+02 -0.264504D+01 -0.470240D+01 21 -0.241538D+02 -0.982669D+00 -0.224491D+02 -0.493713D+01 -0.509372D+02 22 -0.170824D+02 -0.452976D+01 -0.143760D+02 -0.505962D+01 -0.122156D+02 23 -0.274981D+02 -0.331697D+02 -0.512459D+02 -0.524798D+01 -0.225311D+02 24 -0.201041D+02 -0.108341D+02 -0.288646D+02 -0.926146D+00 -0.118841D+02 21 22 23 24 21 -0.487718D+03 22 -0.672635D+02 -0.822283D+01 23 -0.580926D+03 -0.845741D+02 -0.449423D+03 24 -0.258298D+03 -0.445314D+02 -0.672085D+03 -0.839567D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.988216D+02 2 0.160139D-01 0.401373D+02 3 0.133648D+00 0.309956D+02 0.333740D+02 4 0.612238D-01 0.866173D+02 0.798107D+02 0.225676D+02 5 0.124219D+00 0.392579D+01 0.337824D+02 0.169399D+02 0.553673D+02 6 0.242455D-01 0.107316D+00 0.199030D-01 0.531076D-01 0.000000D+00 7 -0.584603D+00 -0.140292D+01 -0.421947D+02 -0.177858D+02 -0.504087D+02 8 -0.159672D+01 -0.623124D+02 -0.163353D+02 -0.367979D+02 -0.958059D+00 9 -0.286755D+02 -0.224932D+01 -0.443853D+02 -0.190182D+02 -0.368113D+02 10 -0.592549D+02 -0.559546D+01 -0.805138D+01 -0.562002D+01 -0.544297D+02 11 -0.129349D+02 -0.554586D+02 -0.235173D+02 -0.379785D+02 -0.586094D+01 12 -0.870987D+01 -0.348741D+02 -0.268622D+02 -0.411606D+02 -0.411417D+01 13 -0.570329D+02 -0.269470D+02 -0.237628D+02 -0.187322D+02 -0.226409D+02 14 -0.899082D+01 -0.117743D+02 -0.432603D+01 -0.746430D+01 -0.120902D+01 15 -0.189920D+02 -0.132563D+02 -0.128524D+02 -0.126092D+02 -0.119692D+02 16 -0.303105D+02 -0.953928D+01 -0.251909D+02 -0.134586D+02 -0.370920D+02 17 -0.200945D+01 -0.106907D+02 -0.676939D+01 -0.116054D+02 -0.258898D+01 18 -0.437294D+01 -0.520887D+02 -0.194341D+02 -0.394073D+02 -0.600342D+01 19 -0.211920D+01 -0.164978D+01 -0.117416D+02 -0.575573D+01 -0.116392D+02 20 -0.178378D+02 -0.327384D+02 -0.150418D+02 -0.260618D+02 -0.819636D+01 21 -0.666237D+03 -0.116464D+01 -0.386593D+01 -0.227396D+01 -0.190243D+01 22 -0.252534D+02 -0.199897D+02 -0.295558D+02 -0.228742D+02 -0.365268D+02 23 -0.184407D+03 -0.185214D+02 -0.126805D+02 -0.158800D+02 -0.898901D+01 24 -0.108225D+03 -0.718642D+01 -0.221430D+02 -0.131862D+02 -0.230702D+02 6 7 8 9 10 6 0.484242D+02 7 -0.142723D-01 0.117790D+01 8 -0.300195D+00 -0.262339D+00 0.132443D+01 9 0.000000D+00 0.347738D+01 0.000000D+00 0.412822D+01 10 0.334465D-01 0.149621D+01 0.404073D+00 0.977660D+01 0.432569D+01 11 -0.407834D+00 0.438357D+00 0.417772D+01 0.364283D+01 0.278743D+01 12 -0.302178D+01 0.623576D+00 0.305922D+01 0.351876D+01 0.225348D+01 13 -0.543761D+00 0.144928D+01 0.173131D+01 0.139890D+02 0.150955D+02 14 -0.619225D+01 0.270285D+00 0.180782D+01 0.914681D+00 0.182933D+01 15 -0.147229D+02 0.405799D+01 0.415722D+01 0.378615D+01 0.484012D+01 16 -0.145401D+02 0.132617D+02 0.110482D+01 0.859137D+01 0.952206D+01 17 -0.256674D+02 -0.463221D+00 0.319433D+01 0.139548D+01 0.133491D+01 18 -0.506586D+02 0.175905D+01 0.228262D+02 0.125408D+01 0.210108D+01 19 -0.324743D+01 0.454877D+01 -0.668616D+00 0.340416D+01 0.116106D+01 20 -0.103390D+00 0.245877D+01 0.166522D+02 0.182910D+01 0.301446D+01 21 -0.331247D+02 0.120048D+01 0.202196D+01 0.180975D+02 0.375526D+02 22 -0.187306D+02 0.161643D+02 0.929775D+01 0.560312D+01 0.459438D+01 23 -0.471514D+03 0.441367D+01 0.112203D+02 0.719932D+01 0.134818D+02 24 -0.194432D+03 0.106644D+02 0.433004D+01 0.990873D+01 0.125694D+02 11 12 13 14 15 11 0.528751D+01 12 0.153417D+02 0.602288D+01 13 0.128314D+02 0.631310D+01 0.557837D+01 14 0.311982D+01 0.226128D+01 0.474968D+01 0.413631D+01 15 0.347488D+01 0.294749D+01 0.661058D+01 0.365704D+01 0.145899D+01 16 0.520238D+01 0.289535D+01 0.131717D+02 0.290830D+01 0.763194D+01 17 0.334367D+01 0.736982D+01 0.258716D+01 0.534209D+01 0.565923D+01 18 0.109871D+02 0.923917D+01 0.511842D+01 0.602274D+01 0.100862D+02 19 0.260471D+01 0.109264D+01 0.266092D+01 0.200822D+00 0.803159D+00 20 0.593141D+01 0.575329D+01 0.370289D+01 -0.110941D+01 0.378196D+01 21 0.905199D+01 0.761018D+01 0.472465D+02 0.908436D+01 0.189255D+02 22 0.422698D+01 0.375408D+01 0.551692D+01 -0.967763D+00 0.546597D+01 23 0.619174D+01 0.279377D+01 0.161862D+02 0.439137D+01 0.155863D+02 24 0.401951D+01 0.335740D+01 0.151375D+02 -0.372336D+01 0.125122D+02 16 17 18 19 20 16 0.486558D+01 17 0.301472D+01 0.261213D+01 18 0.992524D+01 0.130105D+02 0.133955D+02 19 0.731786D+01 0.705014D+00 0.192069D+01 0.330606D+01 20 0.510815D+01 0.405123D+01 0.186647D+02 0.204776D+01 0.479229D+01 21 0.295929D+02 0.357013D+01 0.133538D+02 0.370326D+01 0.443464D+02 22 0.165698D+02 0.187869D+01 0.140522D+02 0.595179D+01 0.145519D+02 23 0.243986D+02 0.230930D+02 0.682046D+02 0.599548D+01 0.231177D+02 24 0.221484D+02 0.867801D+01 0.275184D+02 0.161053D+01 0.999908D+01 21 22 23 24 21 0.463060D+03 22 0.684686D+02 0.751639D+01 23 0.598340D+03 0.777409D+02 0.369512D+03 24 0.256635D+03 0.403813D+02 0.571269D+03 0.766461D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.914668D+02 2 0.185499D+01 -0.359047D+02 3 -0.106072D+01 -0.253625D+02 -0.288362D+02 4 0.438714D+00 -0.731019D+02 -0.694915D+02 -0.194282D+02 5 -0.419355D+01 -0.388585D+01 -0.279216D+02 -0.140064D+02 -0.510196D+02 6 0.903350D+00 -0.512503D+00 -0.482417D+00 -0.714819D+00 0.142809D+00 7 0.240247D+00 -0.101319D+01 -0.709202D+01 -0.305285D+01 -0.271138D+02 8 0.373943D+00 -0.199990D+02 -0.106819D+01 -0.338369D+00 -0.171422D+00 9 -0.934863D-01 -0.676665D+00 -0.275056D+01 -0.149289D+01 0.177808D+02 10 -0.823246D+01 -0.694751D+00 -0.116168D+01 -0.767978D+00 0.438565D+01 11 -0.313625D+01 -0.472444D+01 -0.145099D+01 0.289723D+01 -0.662909D+00 12 -0.370339D+01 -0.353658D+01 -0.169633D+01 -0.379622D+01 -0.155457D+01 13 -0.474661D+01 -0.245430D+01 -0.499074D+00 -0.459175D+00 -0.329346D+01 14 0.231964D+00 -0.102617D+01 0.937790D+00 -0.554998D+00 0.264523D+01 15 0.216751D+01 -0.221381D+01 -0.218935D-01 -0.111065D+01 -0.283985D+00 16 -0.286242D+01 0.279913D-01 -0.307669D+01 -0.116282D+01 -0.187069D+01 17 -0.177917D+01 0.678808D+00 -0.170600D+00 -0.638223D+00 -0.330731D+00 18 0.415562D+01 -0.347438D+01 -0.133715D+01 -0.278237D+01 0.195568D+01 19 0.161487D+00 0.144874D+01 -0.707570D+00 0.965895D-01 0.474539D+00 20 0.132293D+01 -0.466253D+00 -0.936027D-01 -0.392198D+00 0.128890D+01 21 0.293832D+02 -0.309466D+01 -0.511341D+01 -0.346593D+01 0.900889D+01 22 0.354152D+00 0.273318D+00 0.138622D+00 0.336928D+00 0.654301D-01 23 -0.119123D+02 0.514380D+01 0.518886D+00 0.209191D+01 -0.597448D+01 24 -0.353200D+01 0.524912D+00 -0.432362D+00 -0.536932D-01 0.286932D-02 6 7 8 9 10 6 -0.557135D+02 7 -0.180017D+00 -0.355433D+01 8 -0.693971D+00 -0.771139D+00 -0.850750D+01 9 -0.311909D-01 -0.218235D+01 -0.109774D+01 -0.900240D+01 10 0.156815D+00 -0.405409D+01 -0.138752D+01 -0.130590D+02 -0.657211D+01 11 -0.947012D-01 -0.151946D+01 -0.822006D+00 -0.452930D+01 -0.297332D+01 12 -0.693056D+00 -0.132163D+01 -0.155691D+01 -0.161597D+01 -0.399776D+01 13 -0.341730D+00 -0.105467D+01 -0.104236D+01 -0.883007D+01 -0.703349D+01 14 -0.117325D+01 -0.210136D+01 -0.205768D+01 -0.560039D+01 -0.636530D+01 15 -0.382773D+01 -0.393900D+01 -0.382600D+01 -0.441252D+01 -0.341420D+01 16 -0.198094D+01 -0.581548D+01 -0.251124D+00 -0.355657D+00 -0.664891D+00 17 -0.286043D+01 -0.123006D+01 -0.119205D+01 -0.209716D+01 -0.115891D+01 18 -0.503702D+01 -0.115276D+01 -0.702386D+01 -0.724297D+00 0.105106D+00 19 -0.443300D+00 -0.992177D+00 -0.121412D+01 0.435763D+00 -0.252707D+00 20 -0.290142D+00 -0.836828D+00 -0.542978D+00 -0.126905D+01 0.677904D+00 21 -0.285128D+01 -0.127665D+01 -0.718257D+00 -0.575924D+01 0.301345D+00 22 -0.417004D+00 0.465184D+00 0.292442D+00 0.241018D+00 0.230097D-01 23 -0.131077D+02 0.287337D+01 0.286290D+01 0.309370D+01 -0.314712D+01 24 -0.696076D+01 -0.244154D+00 0.286149D+00 0.820961D+00 -0.994610D-01 11 12 13 14 15 11 -0.453148D+01 12 -0.940557D+01 -0.323548D+01 13 -0.596407D+01 -0.163481D+01 -0.216404D+01 14 -0.244272D+01 -0.250862D+01 -0.562758D+01 -0.444591D+01 15 -0.163547D+01 -0.117744D+01 -0.253022D+01 -0.328378D+01 -0.240416D+01 16 -0.261196D+01 -0.325729D+01 0.185862D+01 -0.104172D+01 -0.373024D+01 17 -0.303351D+01 -0.216225D+01 -0.151130D+01 -0.393593D+01 -0.309585D+01 18 0.161930D+01 0.184156D+01 -0.133539D+00 -0.131760D+01 -0.385069D+01 19 -0.251231D+01 -0.293637D+01 -0.390749D+00 -0.112693D+01 -0.208497D+01 20 -0.450759D-01 -0.691320D+00 -0.133941D+00 -0.224202D+01 -0.129602D+01 21 0.289051D+01 0.546560D+01 0.360673D+01 -0.144648D+01 -0.270701D+00 22 -0.518627D+00 0.163820D+00 0.608992D+00 -0.118575D+00 -0.623221D+00 23 -0.248972D+01 -0.707761D+01 0.465619D+01 -0.350203D+01 0.536574D+01 24 -0.182288D+00 0.119480D+00 -0.665194D-01 -0.138427D+01 -0.246078D+01 16 17 18 19 20 16 -0.613776D+00 17 -0.354502D+01 -0.150654D+01 18 0.969560D+00 -0.217459D+00 -0.311638D+00 19 -0.171708D+01 -0.281583D+01 -0.531702D+01 -0.245922D+01 20 0.116913D+01 -0.938196D+00 0.326668D+00 -0.570282D+00 0.898877D-01 21 0.549112D+01 0.260991D+01 -0.907876D+01 -0.123149D+01 -0.658232D+01 22 -0.426121D+00 -0.259826D+01 -0.316721D+00 0.977631D+00 0.236664D+01 23 -0.302009D+01 -0.991560D+01 0.171066D+02 0.866922D+00 0.615915D+00 24 0.209429D+01 -0.201798D+01 -0.131685D+01 0.795938D+00 -0.177963D+01 21 22 23 24 21 -0.246583D+02 22 0.120590D+01 -0.706439D+00 23 0.174150D+02 -0.682265D+01 -0.799112D+02 24 -0.165194D+01 -0.411191D+01 -0.100804D+03 -0.731062D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 WARNING: Ignored excessive variational term between states: |24(1)> and |23(1)> WARNING: Ignored excessive variational term between states: |24(2)> and |23(2)> -- -- -- -- -- -- 1-2 | 21(1) | | 23(2) | 0.35847D+03 | 0.29558D+02 | -0.25439D+03 -- -- -- -- -- -- 1-2 | 21(1) | | 22(1) 24(1) | 0.35847D+03 | -0.60109D+01 | 0.31388D+03 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.35847D+03 | -0.31204D+02 | 0.46327D+03 -- -- -- -- -- -- 1-2 | 15(1) | | 17(1) 23(1) | 0.10398D+04 | -0.30581D+01 | 0.82016D+03 -- -- -- -- -- -- 1-2 | 14(1) | | 17(1) 23(1) | 0.10436D+04 | -0.54873D+01 | 0.82016D+03 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.11607D+04 | 0.80688D+01 | 0.12058D+04 -- -- -- -- -- -- 1-2 | 12(1) | | 14(1) 23(1) | 0.12058D+04 | 0.50626D+01 | 0.99276D+03 -- -- -- -- -- -- 1-1 | 12(1) | | 11(1) | 0.12058D+04 | -0.93225D+01 | 0.12801D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 19(2) | 0.12801D+04 | -0.84309D+01 | 0.12631D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 13(1) 24(1) | 0.12801D+04 | -0.16830D+01 | 0.12132D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12801D+04 | 0.11375D+02 | 0.13468D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.13468D+04 | -0.20169D+02 | 0.13770D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.26804D+04 | -0.88010D+01 | 0.27359D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 15(1) 21(1) | 0.14171D+04 | 0.17954D+01 | 0.13980D+04 -- -- -- -- -- -- 1-2 | 8(1) | | 13(1) 22(1) | 0.14171D+04 | -0.70888D+00 | 0.14267D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28731D+04 | -0.34107D+02 | 0.29085D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.28731D+04 | 0.20770D+02 | 0.29314D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.28731D+04 | 0.19596D+02 | 0.29355D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29314D+04 | -0.14678D+02 | 0.29355D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 2(1) | 0.29314D+04 | -0.11114D+02 | 0.29755D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58239D+04 | -0.35542D+02 | 0.58133D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58133D+04 | -0.14175D+02 | 0.58792D+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 |10(1)> has overlap of 76.0% with state 15 State |9(1)> has overlap of 79.0% with state 16 State |5(1)> has overlap of 70.0% with state 20 State |3(1)> has overlap of 71.9% with state 22 State |4(2)> has overlap of 56.5% with state 255 State |3(2)> has overlap of 58.0% with state 277 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |4(1)> has overlap of 38.1% with state 21 State |7(2)> has overlap of 49.2% with state 195 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 2(1) 2975.483 2978.590 3(1) 2935.469 2947.074 4(1) 2931.355 2940.836 5(1) 2873.050 2844.012 8(1) 1417.139 1417.253 9(1) 1376.974 1387.315 10(1) 1346.759 1338.473 11(1) 1280.091 1282.727 12(1) 1205.805 1206.139 13(1) 1160.680 1159.264 14(1) 1043.550 1043.686 20(1) 463.269 471.958 21(1) 358.468 352.095 2(2) 5879.157 5883.278 3(2) 5813.266 5781.432 4(2) 5823.854 5851.567 7(2) 2908.516 2913.362 9(2) 2735.943 2737.304 10(2) 2680.375 2679.014 19(2) 1263.113 1259.659 23(2) -254.391 -255.817 21(1) 15(1) 1397.969 1397.802 23(1) 14(1) 992.764 992.643 23(1) 17(1) 820.164 819.986 24(1) 22(1) 313.877 312.986 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.15338 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -2.19475 ; Kcal/mol = -0.006 ; KJ/mol = -0.026 Anharmonic : cm-1 = -32.53780 ; Kcal/mol = -0.093 ; KJ/mol = -0.389 Total X0 : cm-1 = -34.88593 ; Kcal/mol = -0.100 ; KJ/mol = -0.417 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17501.28264 ; Kcal/mol = 50.039 ; KJ/mol = 209.362 Anharmonic Pot.: cm-1 = -308.28177 ; Kcal/mol = -0.881 ; KJ/mol = -3.688 Watson+Coriolis: cm-1 = 2.69049 ; Kcal/mol = 0.008 ; KJ/mol = 0.032 Total Anharm : cm-1 = 17195.69137 ; Kcal/mol = 49.165 ; KJ/mol = 205.706 ================================================== 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 0.404970 0.112689 0.095849 Ground State 17501.283 17195.691 0.403611 0.111051 0.094815 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3789.754 3604.988 0.401329 0.111803 0.095267 2(1) active 3115.435 2978.590 0.404055 0.110903 0.094713 H 3(1) active 3067.840 2947.074 0.403843 0.110926 0.094742 L 4(1) active 3055.973 2940.836 0.403955 0.110884 0.094720 H 5(1) active 3001.846 2844.012 0.403133 0.111237 0.094955 6(1) active 2672.888 2540.715 0.403546 0.110942 0.094738 7(1) active 1496.603 1457.812 0.405049 0.110962 0.094895 8(1) active 1455.134 1417.253 0.403878 0.110983 0.094839 H 9(1) active 1412.081 1387.315 0.402427 0.110935 0.094673 H 10(1) active 1386.311 1338.473 0.402984 0.111084 0.094777 11(1) active 1310.827 1282.727 0.402638 0.111105 0.094744 12(1) active 1235.642 1206.139 0.402555 0.111200 0.094932 13(1) active 1183.517 1159.264 0.403388 0.110971 0.094765 14(1) active 1074.963 1043.686 0.402040 0.110901 0.094722 15(1) active 1065.358 1039.813 0.402962 0.110867 0.094596 16(1) active 945.796 931.679 0.402710 0.110968 0.094699 17(1) active 902.355 877.364 0.402245 0.110946 0.094703 18(1) active 758.535 750.412 0.404091 0.110742 0.094528 19(1) active 648.462 634.016 0.403307 0.110515 0.094400 20(1) active 468.290 471.958 0.404816 0.110644 0.094539 21(1) active 390.366 352.095 0.407273 0.109482 0.093935 22(1) active 271.057 265.424 0.403067 0.111083 0.094761 23(1) active 165.119 -47.284 0.402070 0.111460 0.095375 24(1) active 128.414 52.565 0.406588 0.110401 0.094466 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7579.508 7027.043 0.399046 0.112554 0.095719 2(2) 6230.870 5883.278 0.404499 0.110756 0.094612 H 3(2) 6135.679 5781.432 0.404074 0.110801 0.094669 H 4(2) 6111.945 5851.567 0.404299 0.110717 0.094626 5(2) 6003.692 5644.062 0.402656 0.111424 0.095096 6(2) 5345.775 4970.003 0.403481 0.110834 0.094661 L 7(2) 2993.206 2913.362 0.406487 0.110874 0.094976 8(2) 2910.268 2817.264 0.404146 0.110916 0.094862 9(2) 2824.163 2737.304 0.401244 0.110820 0.094532 10(2) 2772.622 2679.014 0.402356 0.111116 0.094740 11(2) 2621.655 2551.118 0.401664 0.111159 0.094674 12(2) 2471.285 2405.139 0.401498 0.111348 0.095050 13(2) 2367.033 2317.032 0.403165 0.110891 0.094716 14(2) 2149.926 2078.209 0.400468 0.110751 0.094628 15(2) 2130.715 2074.735 0.402312 0.110683 0.094377 16(2) 1891.593 1862.131 0.401808 0.110885 0.094584 17(2) 1804.709 1751.714 0.400879 0.110841 0.094591 18(2) 1517.070 1500.200 0.404571 0.110433 0.094241 19(2) 1296.923 1259.659 0.403003 0.109980 0.093986 20(2) 936.580 926.718 0.406022 0.110236 0.094264 21(2) 780.732 667.619 0.410935 0.107914 0.093055 22(2) 542.114 529.435 0.402523 0.111115 0.094707 23(2) 330.238 -255.817 0.400529 0.111870 0.095935 24(2) 256.827 90.510 0.409565 0.109752 0.094118 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6905.189 6582.327 0.401773 0.111655 0.095165 3(1) 1(1) 6857.594 6539.397 0.401560 0.111677 0.095194 3(1) 2(1) 6183.275 5885.590 0.404286 0.110778 0.094641 4(1) 1(1) 6845.727 6536.783 0.401673 0.111636 0.095172 4(1) 2(1) 6171.407 5833.737 0.404399 0.110736 0.094619 4(1) 3(1) 6123.812 5797.333 0.404187 0.110759 0.094648 5(1) 1(1) 6791.600 6473.845 0.400851 0.111989 0.095407 5(1) 2(1) 6117.281 5844.648 0.403577 0.111090 0.094854 5(1) 3(1) 6069.686 5780.598 0.403365 0.111112 0.094883 5(1) 4(1) 6057.818 5790.399 0.403477 0.111070 0.094861 6(1) 1(1) 6462.642 6146.607 0.401264 0.111694 0.095190 6(1) 2(1) 5788.322 5515.686 0.403990 0.110795 0.094636 6(1) 3(1) 5740.727 5475.702 0.403778 0.110817 0.094665 6(1) 4(1) 5728.860 5471.356 0.403890 0.110775 0.094643 6(1) 5(1) 5674.733 5413.908 0.403068 0.111129 0.094878 7(1) 1(1) 5286.357 5063.041 0.402767 0.111714 0.095347 7(1) 2(1) 4612.038 4432.282 0.405493 0.110815 0.094794 7(1) 3(1) 4564.443 4386.190 0.405281 0.110837 0.094823 7(1) 4(1) 4552.576 4386.115 0.405393 0.110795 0.094801 7(1) 5(1) 4498.449 4303.749 0.404572 0.111149 0.095036 7(1) 6(1) 4169.491 3998.347 0.404984 0.110854 0.094818 8(1) 1(1) 5244.888 5022.502 0.401596 0.111735 0.095290 8(1) 2(1) 4570.569 4372.624 0.404322 0.110836 0.094737 8(1) 3(1) 4522.974 4351.541 0.404110 0.110858 0.094766 8(1) 4(1) 4511.107 4348.156 0.404222 0.110816 0.094744 8(1) 5(1) 4456.980 4290.018 0.403401 0.111170 0.094979 8(1) 6(1) 4128.022 3957.161 0.403813 0.110875 0.094762 8(1) 7(1) 2951.737 2874.180 0.405317 0.110895 0.094919 9(1) 1(1) 5201.836 4981.869 0.400145 0.111687 0.095125 9(1) 2(1) 4527.516 4351.781 0.402871 0.110788 0.094572 9(1) 3(1) 4479.921 4309.693 0.402659 0.110810 0.094601 9(1) 4(1) 4468.054 4306.836 0.402771 0.110768 0.094579 9(1) 5(1) 4413.927 4267.805 0.401950 0.111122 0.094814 9(1) 6(1) 4084.969 3917.658 0.402362 0.110827 0.094596 9(1) 7(1) 2908.685 2832.604 0.403865 0.110847 0.094754 9(1) 8(1) 2867.216 2793.016 0.402695 0.110868 0.094697 10(1) 1(1) 5176.065 4943.515 0.400701 0.111835 0.095229 10(1) 2(1) 4501.746 4321.548 0.403427 0.110936 0.094676 10(1) 3(1) 4454.151 4281.067 0.403215 0.110958 0.094705 10(1) 4(1) 4442.284 4277.347 0.403328 0.110917 0.094683 10(1) 5(1) 4388.157 4224.196 0.402506 0.111270 0.094918 10(1) 6(1) 4059.199 3887.631 0.402919 0.110975 0.094700 10(1) 7(1) 2882.914 2800.518 0.404422 0.110995 0.094858 10(1) 8(1) 2841.445 2762.511 0.403251 0.111016 0.094801 10(1) 9(1) 2798.393 2710.674 0.401800 0.110968 0.094636 11(1) 1(1) 5100.582 4881.943 0.400355 0.111857 0.095196 11(1) 2(1) 4426.262 4250.849 0.403082 0.110958 0.094643 11(1) 3(1) 4378.667 4214.109 0.402869 0.110980 0.094672 11(1) 4(1) 4366.800 4214.343 0.402982 0.110938 0.094650 11(1) 5(1) 4312.673 4152.478 0.402160 0.111292 0.094885 11(1) 6(1) 3983.715 3820.711 0.402573 0.110997 0.094667 11(1) 7(1) 2807.431 2736.383 0.404076 0.111016 0.094825 11(1) 8(1) 2765.961 2696.408 0.402905 0.111038 0.094768 11(1) 9(1) 2722.909 2652.535 0.401454 0.110990 0.094603 11(1) 10(1) 2697.138 2623.877 0.402010 0.111138 0.094707 12(1) 1(1) 5025.397 4807.090 0.400272 0.111951 0.095384 12(1) 2(1) 4351.077 4177.751 0.402998 0.111052 0.094831 12(1) 3(1) 4303.482 4139.578 0.402786 0.111074 0.094860 12(1) 4(1) 4291.615 4133.364 0.402899 0.111033 0.094838 12(1) 5(1) 4237.488 4077.301 0.402077 0.111386 0.095073 12(1) 6(1) 3908.530 3745.827 0.402489 0.111091 0.094855 12(1) 7(1) 2732.246 2662.295 0.403993 0.111111 0.095013 12(1) 8(1) 2690.776 2621.387 0.402822 0.111132 0.094956 12(1) 9(1) 2647.724 2581.163 0.401371 0.111084 0.094791 12(1) 10(1) 2621.953 2548.567 0.401927 0.111232 0.094895 12(1) 11(1) 2546.470 2476.490 0.401581 0.111254 0.094862 13(1) 1(1) 4973.271 4760.922 0.401106 0.111723 0.095217 13(1) 2(1) 4298.952 4133.709 0.403832 0.110823 0.094664 13(1) 3(1) 4251.356 4095.650 0.403620 0.110846 0.094693 13(1) 4(1) 4239.489 4091.576 0.403732 0.110804 0.094671 13(1) 5(1) 4185.363 4030.437 0.402910 0.111158 0.094906 13(1) 6(1) 3856.404 3701.053 0.403323 0.110863 0.094688 13(1) 7(1) 2680.120 2617.438 0.404826 0.110882 0.094846 13(1) 8(1) 2638.651 2576.777 0.403655 0.110904 0.094789 13(1) 9(1) 2595.598 2528.824 0.402204 0.110855 0.094624 13(1) 10(1) 2569.828 2500.406 0.402761 0.111004 0.094728 13(1) 11(1) 2494.344 2434.807 0.402415 0.111025 0.094695 13(1) 12(1) 2419.159 2364.850 0.402331 0.111120 0.094883 14(1) 1(1) 4864.717 4648.771 0.399757 0.111652 0.095173 14(1) 2(1) 4190.398 4018.007 0.402483 0.110753 0.094620 14(1) 3(1) 4142.803 3979.957 0.402271 0.110776 0.094649 14(1) 4(1) 4130.936 3974.350 0.402384 0.110734 0.094627 14(1) 5(1) 4076.809 3919.246 0.401562 0.111087 0.094862 14(1) 6(1) 3747.851 3583.092 0.401974 0.110792 0.094645 14(1) 7(1) 2571.566 2499.261 0.403478 0.110812 0.094802 14(1) 8(1) 2530.097 2458.632 0.402307 0.110833 0.094745 14(1) 9(1) 2487.045 2414.924 0.400856 0.110785 0.094580 14(1) 10(1) 2461.274 2383.944 0.401412 0.110934 0.094684 14(1) 11(1) 2385.791 2321.198 0.401066 0.110955 0.094651 14(1) 12(1) 2310.606 2246.846 0.400983 0.111049 0.094839 14(1) 13(1) 2258.480 2198.603 0.401816 0.110821 0.094672 15(1) 1(1) 4855.112 4646.927 0.400679 0.111619 0.095048 15(1) 2(1) 4180.793 4013.041 0.403406 0.110720 0.094495 15(1) 3(1) 4133.197 3975.219 0.403193 0.110742 0.094523 15(1) 4(1) 4121.330 3970.016 0.403306 0.110700 0.094502 15(1) 5(1) 4067.204 3912.538 0.402484 0.111054 0.094737 15(1) 6(1) 3738.245 3576.659 0.402897 0.110759 0.094519 15(1) 7(1) 2561.961 2493.645 0.404400 0.110778 0.094677 15(1) 8(1) 2520.492 2453.085 0.403229 0.110800 0.094620 15(1) 9(1) 2477.439 2412.333 0.401778 0.110752 0.094455 15(1) 10(1) 2451.669 2383.117 0.402334 0.110900 0.094559 15(1) 11(1) 2376.185 2318.227 0.401988 0.110921 0.094526 15(1) 12(1) 2301.000 2244.399 0.401905 0.111016 0.094714 15(1) 13(1) 2248.874 2197.921 0.402739 0.110787 0.094547 15(1) 14(1) 2140.321 2080.038 0.401390 0.110717 0.094503 16(1) 1(1) 4735.551 4533.805 0.400427 0.111720 0.095151 16(1) 2(1) 4061.231 3907.190 0.403154 0.110820 0.094598 16(1) 3(1) 4013.636 3864.072 0.402941 0.110843 0.094627 16(1) 4(1) 4001.769 3861.872 0.403054 0.110801 0.094605 16(1) 5(1) 3947.642 3802.859 0.402232 0.111155 0.094840 16(1) 6(1) 3618.684 3470.413 0.402645 0.110859 0.094622 16(1) 7(1) 2442.400 2383.676 0.404148 0.110879 0.094780 16(1) 8(1) 2400.930 2348.567 0.402977 0.110901 0.094723 16(1) 9(1) 2357.878 2308.297 0.401526 0.110852 0.094558 16(1) 10(1) 2332.108 2277.774 0.402082 0.111001 0.094662 16(1) 11(1) 2256.624 2209.158 0.401736 0.111022 0.094629 16(1) 12(1) 2181.439 2134.227 0.401653 0.111117 0.094817 16(1) 13(1) 2129.313 2094.218 0.402487 0.110888 0.094650 16(1) 14(1) 2020.760 1974.188 0.401138 0.110818 0.094606 16(1) 15(1) 2011.154 1967.720 0.402060 0.110784 0.094481 17(1) 1(1) 4692.109 4480.573 0.399962 0.111697 0.095155 17(1) 2(1) 4017.789 3853.526 0.402689 0.110798 0.094602 17(1) 3(1) 3970.194 3812.662 0.402476 0.110821 0.094630 17(1) 4(1) 3958.327 3808.081 0.402589 0.110779 0.094609 17(1) 5(1) 3904.201 3750.083 0.401767 0.111132 0.094844 17(1) 6(1) 3575.242 3415.218 0.402180 0.110837 0.094626 17(1) 7(1) 2398.958 2333.946 0.403683 0.110857 0.094784 17(1) 8(1) 2357.489 2293.311 0.402512 0.110878 0.094727 17(1) 9(1) 2314.436 2252.240 0.401061 0.110830 0.094562 17(1) 10(1) 2288.666 2222.964 0.401617 0.110978 0.094666 17(1) 11(1) 2213.182 2154.421 0.401271 0.111000 0.094633 17(1) 12(1) 2137.997 2081.006 0.401188 0.111094 0.094821 17(1) 13(1) 2085.871 2036.532 0.402022 0.110866 0.094654 17(1) 14(1) 1977.318 1916.978 0.400673 0.110796 0.094610 17(1) 15(1) 1967.712 1914.039 0.401595 0.110762 0.094484 17(1) 16(1) 1848.151 1805.498 0.401344 0.110863 0.094588 18(1) 1(1) 4548.289 4359.556 0.401808 0.111494 0.094980 18(1) 2(1) 3873.970 3722.421 0.404535 0.110594 0.094426 18(1) 3(1) 3826.375 3684.544 0.404322 0.110617 0.094455 18(1) 4(1) 3814.508 3678.985 0.404435 0.110575 0.094433 18(1) 5(1) 3760.381 3625.418 0.403613 0.110928 0.094668 18(1) 6(1) 3431.423 3286.090 0.404026 0.110633 0.094451 18(1) 7(1) 2255.138 2207.071 0.405529 0.110653 0.094609 18(1) 8(1) 2213.669 2160.527 0.404358 0.110674 0.094552 18(1) 9(1) 2170.617 2126.661 0.402907 0.110626 0.094386 18(1) 10(1) 2144.846 2097.276 0.403463 0.110775 0.094491 18(1) 11(1) 2069.363 2032.122 0.403117 0.110796 0.094458 18(1) 12(1) 1994.178 1958.058 0.403034 0.110891 0.094646 18(1) 13(1) 1942.052 1910.958 0.403868 0.110662 0.094479 18(1) 14(1) 1833.498 1792.644 0.402519 0.110592 0.094435 18(1) 15(1) 1823.893 1786.333 0.403441 0.110558 0.094309 18(1) 16(1) 1704.332 1683.060 0.403190 0.110659 0.094413 18(1) 17(1) 1660.890 1627.558 0.402725 0.110637 0.094416 19(1) 1(1) 4438.216 4239.166 0.401025 0.111267 0.094852 19(1) 2(1) 3763.897 3610.948 0.403751 0.110368 0.094299 19(1) 3(1) 3716.301 3568.778 0.403539 0.110390 0.094328 19(1) 4(1) 3704.434 3565.468 0.403651 0.110348 0.094306 19(1) 5(1) 3650.308 3507.541 0.402829 0.110702 0.094541 19(1) 6(1) 3321.349 3174.287 0.403242 0.110407 0.094323 19(1) 7(1) 2145.065 2090.836 0.404745 0.110427 0.094481 19(1) 8(1) 2103.596 2049.941 0.403575 0.110448 0.094424 19(1) 9(1) 2060.543 2011.425 0.402123 0.110400 0.094259 19(1) 10(1) 2034.773 1980.522 0.402680 0.110548 0.094363 19(1) 11(1) 1959.289 1911.594 0.402334 0.110570 0.094330 19(1) 12(1) 1884.104 1836.884 0.402251 0.110664 0.094518 19(1) 13(1) 1831.978 1794.305 0.403084 0.110436 0.094351 19(1) 14(1) 1723.425 1676.439 0.401736 0.110365 0.094307 19(1) 15(1) 1713.819 1671.702 0.402658 0.110332 0.094182 19(1) 16(1) 1594.258 1563.978 0.402406 0.110433 0.094285 19(1) 17(1) 1550.816 1508.563 0.401941 0.110410 0.094289 19(1) 18(1) 1406.997 1379.110 0.403787 0.110207 0.094113 20(1) 1(1) 4258.044 4069.580 0.402534 0.111395 0.094991 20(1) 2(1) 3583.725 3438.286 0.405260 0.110496 0.094438 20(1) 3(1) 3536.130 3398.645 0.405048 0.110519 0.094467 20(1) 4(1) 3524.263 3394.232 0.405160 0.110477 0.094445 20(1) 5(1) 3470.136 3337.608 0.404339 0.110830 0.094680 20(1) 6(1) 3141.178 3003.694 0.404751 0.110535 0.094462 20(1) 7(1) 1964.893 1920.244 0.406255 0.110555 0.094620 20(1) 8(1) 1923.424 1879.865 0.405084 0.110576 0.094563 20(1) 9(1) 1880.372 1838.974 0.403633 0.110528 0.094398 20(1) 10(1) 1854.601 1810.706 0.404189 0.110676 0.094502 20(1) 11(1) 1779.117 1743.314 0.403843 0.110698 0.094469 20(1) 12(1) 1703.932 1668.382 0.403760 0.110792 0.094657 20(1) 13(1) 1651.807 1623.815 0.404593 0.110564 0.094490 20(1) 14(1) 1543.253 1504.577 0.403245 0.110494 0.094446 20(1) 15(1) 1533.648 1501.744 0.404167 0.110460 0.094321 20(1) 16(1) 1414.086 1396.117 0.403915 0.110561 0.094424 20(1) 17(1) 1370.645 1339.694 0.403450 0.110539 0.094428 20(1) 18(1) 1226.825 1214.007 0.405296 0.110335 0.094252 20(1) 19(1) 1116.752 1096.714 0.404512 0.110108 0.094125 21(1) 1(1) 4180.120 3992.840 0.404991 0.110234 0.094387 21(1) 2(1) 3505.801 3330.856 0.407717 0.109335 0.093833 21(1) 3(1) 3458.206 3288.824 0.407505 0.109357 0.093862 21(1) 4(1) 3446.338 3286.357 0.407617 0.109315 0.093840 21(1) 5(1) 3392.212 3240.527 0.406796 0.109669 0.094075 21(1) 6(1) 3063.253 2896.332 0.407208 0.109374 0.093858 21(1) 7(1) 1886.969 1815.003 0.408711 0.109394 0.094016 21(1) 8(1) 1845.500 1774.889 0.407541 0.109415 0.093959 21(1) 9(1) 1802.447 1729.683 0.406090 0.109367 0.093793 21(1) 10(1) 1776.677 1705.529 0.406646 0.109515 0.093897 21(1) 11(1) 1701.193 1641.449 0.406300 0.109536 0.093865 21(1) 12(1) 1626.008 1569.738 0.406217 0.109631 0.094053 21(1) 13(1) 1573.883 1522.755 0.407050 0.109402 0.093886 21(1) 14(1) 1465.329 1400.572 0.405702 0.109332 0.093842 21(1) 15(1) 1455.724 1397.802 0.406624 0.109298 0.093716 21(1) 16(1) 1336.162 1295.638 0.406372 0.109399 0.093820 21(1) 17(1) 1292.720 1238.441 0.405907 0.109377 0.093823 21(1) 18(1) 1148.901 1099.801 0.407753 0.109173 0.093648 21(1) 19(1) 1038.828 991.252 0.406969 0.108947 0.093520 21(1) 20(1) 858.656 815.154 0.408479 0.109075 0.093659 22(1) 1(1) 4060.811 3870.767 0.400785 0.111834 0.095213 22(1) 2(1) 3386.492 3241.180 0.403511 0.110935 0.094659 22(1) 3(1) 3338.896 3201.032 0.403299 0.110958 0.094688 22(1) 4(1) 3327.029 3197.116 0.403411 0.110916 0.094667 22(1) 5(1) 3272.903 3138.540 0.402589 0.111269 0.094902 22(1) 6(1) 2943.944 2805.722 0.403002 0.110974 0.094684 22(1) 7(1) 1767.660 1723.701 0.404505 0.110994 0.094842 22(1) 8(1) 1726.191 1682.856 0.403334 0.111015 0.094785 22(1) 9(1) 1683.138 1642.639 0.401883 0.110967 0.094620 22(1) 10(1) 1657.368 1612.206 0.402440 0.111115 0.094724 22(1) 11(1) 1581.884 1544.996 0.402094 0.111137 0.094691 22(1) 12(1) 1506.699 1471.392 0.402010 0.111231 0.094879 22(1) 13(1) 1454.574 1426.766 0.402844 0.111003 0.094712 22(1) 14(1) 1346.020 1308.855 0.401496 0.110933 0.094668 22(1) 15(1) 1336.415 1304.572 0.402418 0.110899 0.094542 22(1) 16(1) 1216.853 1196.677 0.402166 0.111000 0.094646 22(1) 17(1) 1173.411 1140.189 0.401701 0.110978 0.094649 22(1) 18(1) 1029.592 1015.519 0.403547 0.110774 0.094474 22(1) 19(1) 919.518 900.417 0.402763 0.110547 0.094346 22(1) 20(1) 739.347 731.059 0.404272 0.110676 0.094485 22(1) 21(1) 661.423 625.098 0.406729 0.109514 0.093881 23(1) 1(1) 3954.873 3545.792 0.399788 0.112212 0.095827 23(1) 2(1) 3280.554 2933.343 0.402514 0.111313 0.095273 23(1) 3(1) 3232.959 2888.704 0.402302 0.111335 0.095302 23(1) 4(1) 3221.092 2886.163 0.402414 0.111293 0.095281 23(1) 5(1) 3166.965 2819.792 0.401592 0.111647 0.095516 23(1) 6(1) 2838.007 2480.323 0.402005 0.111352 0.095298 23(1) 7(1) 1661.722 1413.401 0.403508 0.111372 0.095456 23(1) 8(1) 1620.253 1372.718 0.402337 0.111393 0.095399 23(1) 9(1) 1577.201 1332.783 0.400886 0.111345 0.095234 23(1) 10(1) 1551.430 1296.328 0.401443 0.111493 0.095338 23(1) 11(1) 1475.946 1230.316 0.401097 0.111515 0.095305 23(1) 12(1) 1400.761 1151.443 0.401013 0.111609 0.095493 23(1) 13(1) 1348.636 1118.052 0.401847 0.111380 0.095326 23(1) 14(1) 1240.082 992.643 0.400499 0.111310 0.095282 23(1) 15(1) 1230.477 997.853 0.401421 0.111276 0.095156 23(1) 16(1) 1110.915 881.375 0.401169 0.111377 0.095260 23(1) 17(1) 1067.474 819.986 0.400704 0.111355 0.095263 23(1) 18(1) 923.654 720.234 0.402550 0.111151 0.095088 23(1) 19(1) 813.581 587.598 0.401766 0.110925 0.094960 23(1) 20(1) 633.409 416.600 0.403275 0.111053 0.095099 23(1) 21(1) 555.485 328.598 0.405732 0.109892 0.094495 23(1) 22(1) 436.176 211.317 0.401526 0.111492 0.095321 24(1) 1(1) 3918.168 3654.022 0.404306 0.111153 0.094918 24(1) 2(1) 3243.848 3028.573 0.407032 0.110254 0.094365 24(1) 3(1) 3196.253 2987.603 0.406820 0.110276 0.094393 24(1) 4(1) 3184.386 2983.867 0.406932 0.110234 0.094372 24(1) 5(1) 3130.260 2925.619 0.406110 0.110588 0.094607 24(1) 6(1) 2801.301 2586.320 0.406523 0.110293 0.094389 24(1) 7(1) 1625.017 1510.133 0.408026 0.110313 0.094547 24(1) 8(1) 1583.548 1469.991 0.406856 0.110334 0.094490 24(1) 9(1) 1540.495 1430.360 0.405404 0.110286 0.094325 24(1) 10(1) 1514.725 1399.225 0.405961 0.110434 0.094429 24(1) 11(1) 1439.241 1332.474 0.405615 0.110456 0.094396 24(1) 12(1) 1364.056 1258.490 0.405532 0.110550 0.094584 24(1) 13(1) 1311.930 1213.143 0.406365 0.110322 0.094417 24(1) 14(1) 1203.377 1094.731 0.405017 0.110251 0.094373 24(1) 15(1) 1193.771 1089.876 0.405939 0.110218 0.094247 24(1) 16(1) 1074.210 986.339 0.405687 0.110319 0.094351 24(1) 17(1) 1030.768 927.911 0.405222 0.110296 0.094354 24(1) 18(1) 886.949 801.660 0.407068 0.110093 0.094179 24(1) 19(1) 776.875 687.377 0.406284 0.109866 0.094052 24(1) 20(1) 596.704 514.055 0.407793 0.109994 0.094191 24(1) 21(1) 518.779 409.381 0.410250 0.108833 0.093586 24(1) 22(1) 399.470 312.986 0.406044 0.110433 0.094412 24(1) 23(1) 293.533 -95.523 0.405047 0.110811 0.095026 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.20936D+03 kJ/mol ZPE(anh)= 0.20571D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.16766D-35 0.87692D-35 QZvib 0.79988D+01 0.95746D+01 Energy 0.22408D+03 0.21940D+03 kJ/mol Enthalpy 0.22656D+03 0.22188D+03 kJ/mol Entropy 0.31114D+03 0.30919D+03 J/(mol K) Sp.Heat(V) 0.77115D+02 0.70844D+02 J/(mol K) Sp.Heat(P) 0.85430D+02 0.79158D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.16766D-35 0.87692D-35 QZvib 0.79988D+01 0.95746D+01 Energy 0.22408D+03 0.21940D+03 kJ/mol Enthalpy 0.22656D+03 0.22188D+03 kJ/mol Entropy 0.31114D+03 0.30919D+03 J/(mol K) Sp.Heat(V) 0.77115D+02 0.70844D+02 J/(mol K) Sp.Heat(P) 0.85430D+02 0.79158D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.83919D-20 0.18805D-19 QZvib 0.62419D+02 0.58054D+02 Energy 0.24340D+03 0.23746D+03 kJ/mol Enthalpy 0.24756D+03 0.24162D+03 kJ/mol Entropy 0.36412D+03 0.35895D+03 J/(mol K) Sp.Heat(V) 0.11281D+03 0.10665D+03 J/(mol K) Sp.Heat(P) 0.12112D+03 0.11497D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.11427D-06 0.10892D-06 QZvib 0.98553D+04 0.60516D+04 Energy 0.31426D+03 0.30532D+03 kJ/mol Enthalpy 0.32257D+03 0.31363D+03 kJ/mol Entropy 0.46608D+03 0.45673D+03 J/(mol K) Sp.Heat(V) 0.16388D+03 0.15794D+03 J/(mol K) Sp.Heat(P) 0.17219D+03 0.16626D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.44965D-01 0.28421D-01 QZvib 0.87773D+06 0.41383D+06 Energy 0.40308D+03 0.39108D+03 kJ/mol Enthalpy 0.41555D+03 0.40356D+03 kJ/mol Entropy 0.54114D+03 0.52933D+03 J/(mol K) Sp.Heat(V) 0.18865D+03 0.18231D+03 J/(mol K) Sp.Heat(P) 0.19696D+03 0.19062D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.14717D+03 0.71014D+02 QZvib 0.43218D+08 0.16739D+08 Energy 0.50097D+03 0.48568D+03 kJ/mol Enthalpy 0.51760D+03 0.50231D+03 kJ/mol Entropy 0.59976D+03 0.58606D+03 J/(mol K) Sp.Heat(V) 0.20161D+03 0.19476D+03 J/(mol K) Sp.Heat(P) 0.20992D+03 0.20307D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.143582D-01 0.141725D-01 0.289390D-02 2(1) 0.417185D-02 0.315705D-02 -0.155660D-01 3(1) -0.132432D-01 0.230441D-01 0.906870D-02 4(1) -0.650058D-02 -0.657514D-02 0.161462D-02 5(1) -0.571610D-02 0.154125D-01 -0.265924D-01 6(1) 0.230750D-02 0.415777D-02 -0.307532D-02 7(1) 0.637008D-02 0.756819D-03 0.682354D-02 8(1) 0.127792D-01 0.128382D-01 0.787451D-02 9(1) -0.241027D-01 -0.214387D-01 0.692968D-02 10(1) 0.154505D-01 0.105055D-01 -0.512598D-02 11(1) -0.134129D-01 0.296294D-01 -0.177396D-02 12(1) -0.287354D-02 -0.140810D-01 0.574918D-02 13(1) -0.191750D-01 -0.162515D-01 0.950127D-02 14(1) -0.319622D-01 -0.484340D-01 0.266821D-01 15(1) 0.268743D-01 0.388861D-01 0.122668D-02 16(1) -0.220459D-01 -0.211842D-01 0.153001D-01 17(1) 0.127464D-01 0.128000D-01 -0.131670D-02 18(1) -0.169951D-02 -0.734032D-02 -0.384728D-02 19(1) 0.204192D-01 -0.125968D-01 0.111232D-01 20(1) 0.341304D-01 -0.650169D-03 0.193588D-01 21(1) 0.828449D-01 0.325903D-01 0.881019D-01 22(1) -0.928354D-02 0.529298D-02 -0.100476D-01 23(1) 0.160244D+00 0.833531D-01 0.160765D+00 24(1) 0.118815D+00 0.102935D+00 0.113289D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.730203D-03 0.462240D-02 0.662589D-03 2(2) 0.119348D-05 -0.170806D-02 -0.180928D-02 3(2) 0.143836D-02 -0.140736D-02 0.277519D-03 4(2) 0.733298D-03 -0.179743D-02 -0.438892D-03 5(2) 0.418906D-03 0.487558D-04 0.170517D-02 6(2) -0.663053D-03 0.150480D-02 -0.103983D-02 7(2) -0.394092D-02 0.259039D-02 0.315663D-02 8(2) -0.542554D-03 0.452578D-02 0.158374D-02 9(2) -0.293424D-02 0.402624D-02 -0.335869D-02 10(2) -0.873443D-03 0.249741D-02 -0.253207D-02 11(2) -0.872008D-03 0.836934D-03 -0.245277D-03 12(2) -0.687660D-03 -0.433815D-03 0.202205D-04 13(2) -0.350471D-03 0.100262D-02 0.469110D-03 14(2) -0.289746D-02 -0.350529D-02 0.169674D-02 15(2) -0.117254D-02 0.657642D-03 0.981777D-04 16(2) -0.127578D-02 0.207444D-02 -0.424222D-03 17(2) -0.176474D-02 0.118873D-03 0.512424D-03 18(2) -0.234296D-02 -0.127500D-02 -0.195153D-02 19(2) -0.746973D-03 0.915336D-03 0.315263D-03 20(2) -0.107388D-03 -0.192764D-03 -0.723338D-03 21(2) -0.901944D-02 0.790111D-02 0.881995D-02 22(2) -0.239079D-03 -0.139916D-03 -0.355867D-03 23(2) -0.285352D-01 -0.148063D-02 -0.294573D-01 24(2) -0.783525D-02 0.337867D-02 -0.114997D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.254204D-05 -0.168008D-03 0.633818D-04 3(1) 1(1) -0.283819D-03 0.342707D-03 -0.132237D-03 3(1) 2(1) -0.374579D-03 -0.692261D-03 0.419989D-03 4(1) 1(1) -0.373536D-04 0.411197D-03 -0.813371D-04 4(1) 2(1) 0.339092D-03 0.859622D-03 -0.197021D-02 4(1) 3(1) 0.188071D-02 -0.179790D-03 -0.952241D-05 5(1) 1(1) 0.197937D-03 -0.405179D-03 0.202059D-03 5(1) 2(1) 0.257798D-03 0.448822D-03 0.363711D-03 5(1) 3(1) 0.294811D-03 0.355825D-03 -0.156365D-02 5(1) 4(1) 0.137607D-03 -0.642560D-03 -0.479849D-03 6(1) 1(1) -0.203281D-04 0.535626D-04 -0.392022D-05 6(1) 2(1) 0.808916D-04 -0.247274D-03 0.334019D-03 6(1) 3(1) 0.224529D-04 -0.306436D-04 -0.491816D-04 6(1) 4(1) -0.176635D-03 0.107369D-03 0.118901D-03 6(1) 5(1) -0.139883D-04 0.222857D-04 -0.145044D-04 7(1) 1(1) 0.365682D-03 -0.368007D-03 -0.115412D-03 7(1) 2(1) 0.492842D-04 0.104525D-03 0.311350D-03 7(1) 3(1) 0.162446D-02 -0.100958D-02 -0.118141D-02 7(1) 4(1) 0.114915D-02 -0.103164D-02 -0.639660D-03 7(1) 5(1) 0.848643D-03 -0.627527D-03 0.224144D-02 7(1) 6(1) 0.195710D-04 -0.930316D-04 0.775764D-04 8(1) 1(1) -0.218037D-03 -0.362290D-03 -0.515309D-05 8(1) 2(1) 0.497120D-03 0.843984D-03 -0.207150D-02 8(1) 3(1) 0.427294D-03 0.635911D-03 -0.183039D-03 8(1) 4(1) -0.468247D-03 -0.899600D-03 -0.605991D-03 8(1) 5(1) -0.170240D-04 -0.352581D-03 0.508095D-03 8(1) 6(1) -0.117031D-03 -0.927670D-06 0.205560D-03 8(1) 7(1) -0.174934D-03 -0.751839D-03 0.105166D-02 9(1) 1(1) 0.289301D-03 0.241827D-02 0.986530D-04 9(1) 2(1) -0.532662D-04 0.165930D-03 -0.112150D-02 9(1) 3(1) 0.268179D-03 0.604160D-04 0.283268D-03 9(1) 4(1) 0.257627D-03 -0.442015D-03 -0.485890D-03 9(1) 5(1) 0.727045D-03 0.816336D-04 -0.320238D-03 9(1) 6(1) -0.469384D-04 0.361100D-03 -0.220124D-03 9(1) 7(1) 0.161171D-02 0.201692D-02 -0.203119D-02 9(1) 8(1) 0.481854D-03 -0.312090D-03 -0.832667D-03 10(1) 1(1) -0.165237D-02 -0.234097D-02 -0.383457D-04 10(1) 2(1) -0.452493D-03 -0.404668D-03 -0.488262D-03 10(1) 3(1) -0.331823D-03 0.616523D-04 0.373162D-03 10(1) 4(1) -0.122822D-03 0.489109D-03 -0.353210D-03 10(1) 5(1) 0.170125D-03 -0.668043D-04 -0.260886D-03 10(1) 6(1) -0.633937D-04 -0.159607D-03 0.255080D-03 10(1) 7(1) -0.411903D-03 0.879384D-04 0.248209D-02 10(1) 8(1) -0.181444D-03 -0.234709D-04 -0.918601D-03 10(1) 9(1) 0.607392D-03 0.823006D-03 -0.501757D-02 11(1) 1(1) -0.110812D-02 -0.750554D-03 0.314242D-04 11(1) 2(1) 0.428033D-03 -0.261502D-03 0.103933D-02 11(1) 3(1) -0.326846D-03 0.673353D-05 -0.344513D-03 11(1) 4(1) -0.251872D-03 0.664545D-03 0.173122D-03 11(1) 5(1) -0.207976D-03 0.271650D-03 0.150406D-02 11(1) 6(1) -0.789006D-04 0.529644D-03 -0.472784D-03 11(1) 7(1) 0.488382D-03 -0.670224D-03 0.150490D-02 11(1) 8(1) -0.170378D-02 0.402852D-03 -0.360413D-03 11(1) 9(1) -0.750724D-03 0.482960D-03 0.242740D-03 11(1) 10(1) 0.193137D-03 0.135566D-02 0.566961D-03 12(1) 1(1) 0.560952D-03 0.436102D-03 0.905435D-04 12(1) 2(1) -0.819415D-03 -0.268963D-04 -0.549210D-03 12(1) 3(1) 0.276535D-03 -0.505377D-03 0.537111D-03 12(1) 4(1) -0.597462D-04 0.874500D-04 -0.451544D-03 12(1) 5(1) -0.170209D-03 0.160121D-03 -0.151445D-02 12(1) 6(1) -0.774300D-03 0.741153D-03 0.268432D-03 12(1) 7(1) 0.476869D-04 -0.488495D-03 -0.114510D-03 12(1) 8(1) -0.112633D-03 -0.822656D-04 0.143513D-03 12(1) 9(1) -0.500734D-03 0.422467D-03 0.388117D-03 12(1) 10(1) 0.558421D-03 -0.791622D-03 -0.120268D-03 12(1) 11(1) 0.459764D-03 -0.104458D-02 0.973588D-04 13(1) 1(1) 0.205944D-02 0.132058D-02 -0.157600D-03 13(1) 2(1) 0.261677D-03 -0.247147D-03 -0.191669D-03 13(1) 3(1) 0.678067D-03 -0.806684D-03 -0.398578D-03 13(1) 4(1) 0.104229D-03 -0.671547D-03 -0.551656D-03 13(1) 5(1) 0.694505D-03 -0.151263D-03 0.681834D-03 13(1) 6(1) 0.451849D-03 0.115226D-03 -0.497260D-03 13(1) 7(1) 0.106041D-03 0.395089D-03 0.934079D-03 13(1) 8(1) -0.106118D-02 0.632616D-04 -0.400616D-03 13(1) 9(1) 0.482599D-03 0.104082D-02 0.446465D-03 13(1) 10(1) 0.669408D-03 -0.241137D-02 -0.113938D-02 13(1) 11(1) 0.614936D-03 -0.200544D-02 -0.102150D-02 13(1) 12(1) 0.199071D-03 0.573216D-03 0.382684D-03 14(1) 1(1) -0.425857D-03 -0.151551D-03 0.332897D-03 14(1) 2(1) 0.380944D-03 -0.579913D-03 -0.828079D-03 14(1) 3(1) -0.575254D-03 0.185481D-03 0.929172D-03 14(1) 4(1) -0.171659D-03 0.799149D-03 -0.169067D-03 14(1) 5(1) -0.663032D-04 0.120084D-02 -0.225457D-02 14(1) 6(1) 0.809657D-03 -0.615960D-04 -0.728887D-03 14(1) 7(1) -0.503393D-03 -0.323811D-05 -0.208536D-03 14(1) 8(1) -0.514944D-03 -0.272168D-03 0.352202D-03 14(1) 9(1) -0.269455D-02 -0.303243D-03 -0.185598D-03 14(1) 10(1) 0.481810D-03 0.638876D-03 -0.131408D-02 14(1) 11(1) 0.115863D-02 -0.954701D-04 -0.701542D-03 14(1) 12(1) -0.646292D-03 -0.291738D-03 0.708628D-03 14(1) 13(1) -0.995584D-05 0.387149D-03 -0.454070D-03 15(1) 1(1) -0.721373D-03 -0.163778D-03 0.156380D-03 15(1) 2(1) -0.142328D-03 -0.107749D-02 -0.494118D-03 15(1) 3(1) 0.256790D-03 -0.107445D-02 0.299341D-03 15(1) 4(1) 0.490724D-03 0.778021D-03 -0.937540D-03 15(1) 5(1) 0.219397D-03 -0.468897D-03 -0.397845D-03 15(1) 6(1) 0.129364D-02 -0.940280D-03 -0.396809D-03 15(1) 7(1) 0.133180D-02 -0.250541D-03 0.477809D-03 15(1) 8(1) 0.313341D-03 0.397675D-03 0.155704D-02 15(1) 9(1) 0.105143D-02 -0.152118D-03 0.201058D-03 15(1) 10(1) 0.257939D-03 0.792937D-03 0.135240D-02 15(1) 11(1) -0.278853D-03 0.482248D-03 0.390307D-03 15(1) 12(1) -0.191100D-03 0.118369D-02 -0.746110D-03 15(1) 13(1) 0.509835D-03 -0.909571D-03 -0.689465D-03 15(1) 14(1) 0.140370D-02 0.193558D-02 -0.716270D-03 16(1) 1(1) 0.990782D-03 0.401152D-04 -0.131644D-03 16(1) 2(1) -0.131175D-03 -0.298144D-03 0.500634D-03 16(1) 3(1) -0.141483D-03 -0.246630D-03 0.517979D-03 16(1) 4(1) -0.476415D-04 0.122168D-02 0.408240D-03 16(1) 5(1) -0.876755D-03 0.840564D-03 0.245680D-03 16(1) 6(1) 0.107785D-02 -0.338005D-03 -0.603181D-03 16(1) 7(1) 0.543054D-03 -0.701850D-03 -0.362122D-03 16(1) 8(1) 0.615363D-03 -0.979313D-04 0.153883D-03 16(1) 9(1) -0.129435D-03 -0.110271D-04 0.750323D-03 16(1) 10(1) -0.390731D-04 -0.119101D-02 -0.122057D-02 16(1) 11(1) -0.111377D-02 0.149948D-02 0.162541D-04 16(1) 12(1) 0.193209D-03 0.172370D-03 0.405267D-03 16(1) 13(1) -0.835162D-03 0.149374D-02 0.144449D-02 16(1) 14(1) -0.511579D-03 -0.697694D-03 0.771716D-03 16(1) 15(1) -0.628416D-04 -0.909684D-04 -0.482579D-03 17(1) 1(1) 0.194562D-03 -0.615780D-04 -0.935609D-04 17(1) 2(1) 0.257665D-03 -0.562248D-03 0.839604D-03 17(1) 3(1) 0.235357D-03 -0.857411D-03 -0.163191D-03 17(1) 4(1) -0.110551D-03 0.648918D-03 -0.253244D-03 17(1) 5(1) -0.491540D-03 -0.576642D-03 0.839934D-03 17(1) 6(1) 0.973963D-03 -0.924071D-04 -0.580061D-03 17(1) 7(1) -0.785359D-03 0.859534D-04 -0.584591D-03 17(1) 8(1) -0.138420D-02 -0.585281D-03 0.237279D-03 17(1) 9(1) 0.318637D-03 0.144671D-02 -0.569736D-03 17(1) 10(1) -0.525540D-03 0.410477D-03 0.132050D-04 17(1) 11(1) 0.484392D-03 -0.205231D-02 -0.132081D-03 17(1) 12(1) -0.880485D-03 -0.639454D-03 -0.305238D-03 17(1) 13(1) -0.206952D-03 -0.763986D-03 0.861351D-04 17(1) 14(1) 0.148686D-02 0.402990D-02 -0.119288D-02 17(1) 15(1) -0.217642D-02 -0.174971D-02 0.695870D-03 17(1) 16(1) 0.109255D-03 -0.277087D-03 -0.490852D-03 18(1) 1(1) -0.348439D-03 0.862006D-04 0.228203D-03 18(1) 2(1) 0.413539D-03 -0.366884D-03 -0.113855D-03 18(1) 3(1) 0.564174D-03 -0.339628D-04 -0.596990D-03 18(1) 4(1) -0.652523D-03 -0.985519D-04 0.398330D-03 18(1) 5(1) 0.623644D-03 -0.129012D-03 -0.504608D-04 18(1) 6(1) 0.723127D-03 0.305789D-03 -0.744254D-03 18(1) 7(1) -0.280377D-03 0.244347D-03 0.462581D-03 18(1) 8(1) 0.549405D-03 0.171451D-02 -0.239166D-02 18(1) 9(1) 0.536852D-05 -0.633959D-03 -0.150499D-03 18(1) 10(1) 0.682530D-04 -0.218823D-03 0.491358D-03 18(1) 11(1) 0.513542D-04 -0.343472D-03 0.629924D-03 18(1) 12(1) 0.101660D-02 -0.100797D-02 -0.438578D-03 18(1) 13(1) -0.833548D-04 -0.247918D-03 -0.139715D-03 18(1) 14(1) -0.175190D-02 -0.101627D-02 0.462401D-03 18(1) 15(1) 0.530305D-04 0.122793D-02 -0.243602D-03 18(1) 16(1) -0.550829D-04 -0.383916D-03 -0.511189D-03 18(1) 17(1) -0.407345D-04 0.122221D-02 -0.101378D-02 19(1) 1(1) -0.792646D-04 -0.337590D-03 -0.214278D-03 19(1) 2(1) 0.244701D-03 0.135736D-04 -0.345140D-03 19(1) 3(1) -0.152255D-03 0.537501D-03 0.610731D-03 19(1) 4(1) 0.344820D-03 -0.191989D-03 0.241903D-03 19(1) 5(1) -0.613934D-03 0.526843D-03 -0.413654D-03 19(1) 6(1) -0.341868D-03 0.691967D-03 -0.233081D-03 19(1) 7(1) 0.323877D-03 -0.302199D-03 -0.610620D-03 19(1) 8(1) -0.497989D-03 0.131211D-02 0.601884D-03 19(1) 9(1) 0.543641D-03 -0.676167D-03 0.305013D-03 19(1) 10(1) 0.233959D-03 -0.154082D-03 -0.789382D-04 19(1) 11(1) 0.136985D-02 -0.712165D-03 -0.756056D-03 19(1) 12(1) -0.160834D-03 -0.624220D-04 -0.178640D-05 19(1) 13(1) -0.120456D-02 0.534217D-03 0.383021D-03 19(1) 14(1) -0.461514D-03 -0.242773D-03 0.124504D-02 19(1) 15(1) -0.227675D-03 -0.895944D-04 0.820964D-03 19(1) 16(1) 0.751839D-03 0.114974D-03 0.663805D-04 19(1) 17(1) -0.101860D-02 -0.317150D-03 0.701514D-03 19(1) 18(1) 0.102581D-01 0.858453D-02 -0.258928D-02 20(1) 1(1) 0.361906D-03 -0.328664D-03 -0.267620D-03 20(1) 2(1) -0.409318D-03 -0.142339D-02 -0.489482D-03 20(1) 3(1) -0.144393D-02 -0.116168D-03 -0.308397D-03 20(1) 4(1) -0.508296D-03 0.850874D-03 -0.217415D-03 20(1) 5(1) 0.100845D-02 0.205021D-03 0.286724D-03 20(1) 6(1) -0.240952D-03 0.389525D-03 -0.106762D-03 20(1) 7(1) -0.321632D-04 0.109496D-04 0.956521D-03 20(1) 8(1) 0.264143D-03 0.849795D-03 -0.168471D-02 20(1) 9(1) -0.129587D-02 -0.833020D-03 0.325240D-03 20(1) 10(1) 0.297023D-03 -0.941333D-03 0.460236D-03 20(1) 11(1) 0.141254D-02 -0.975137D-03 -0.207743D-04 20(1) 12(1) 0.106203D-02 -0.492314D-04 -0.427566D-03 20(1) 13(1) 0.763688D-03 0.162757D-04 0.975491D-04 20(1) 14(1) -0.162204D-03 0.765900D-03 0.543157D-03 20(1) 15(1) 0.119286D-02 0.293713D-03 0.478123D-03 20(1) 16(1) -0.124220D-01 -0.884062D-02 0.410112D-02 20(1) 17(1) 0.338677D-02 -0.759744D-03 -0.107571D-02 20(1) 18(1) -0.923291D-03 -0.738587D-03 0.487113D-03 20(1) 19(1) 0.132387D-02 0.337615D-02 0.431776D-03 21(1) 1(1) -0.413125D-02 -0.409004D-02 -0.265717D-02 21(1) 2(1) 0.451685D-04 -0.337029D-03 -0.269211D-03 21(1) 3(1) 0.773569D-03 -0.126123D-02 0.323689D-03 21(1) 4(1) 0.251425D-04 -0.183863D-03 -0.469602D-04 21(1) 5(1) 0.134924D-03 0.624286D-03 -0.484887D-03 21(1) 6(1) 0.108619D-02 0.459698D-03 -0.111006D-02 21(1) 7(1) -0.229132D-03 -0.787835D-04 -0.667574D-03 21(1) 8(1) 0.589867D-03 0.376630D-03 -0.244498D-03 21(1) 9(1) -0.179905D-02 -0.741903D-03 0.247897D-03 21(1) 10(1) 0.356578D-02 0.459486D-03 0.839940D-03 21(1) 11(1) 0.162757D-02 0.397810D-03 0.979296D-04 21(1) 12(1) 0.739819D-03 -0.768470D-04 0.174408D-03 21(1) 13(1) -0.506081D-02 -0.232730D-02 0.639664D-03 21(1) 14(1) -0.350342D-03 -0.590426D-03 0.220742D-02 21(1) 15(1) 0.811572D-02 0.788124D-02 -0.333287D-02 21(1) 16(1) -0.399576D-02 -0.452257D-02 0.972394D-03 21(1) 17(1) -0.838022D-03 0.276333D-02 -0.902799D-03 21(1) 18(1) 0.445992D-02 0.314726D-02 -0.263275D-02 21(1) 19(1) 0.136751D-02 0.273557D-02 -0.706664D-03 21(1) 20(1) -0.929946D-02 -0.635851D-02 0.354222D-02 22(1) 1(1) 0.668783D-03 0.662774D-03 0.565176D-03 22(1) 2(1) -0.612590D-03 -0.445609D-03 -0.687668D-03 22(1) 3(1) 0.125775D-02 -0.589787D-03 0.882992D-03 22(1) 4(1) 0.110414D-02 -0.295617D-03 0.736562D-03 22(1) 5(1) -0.826705D-03 0.735802D-03 -0.158618D-03 22(1) 6(1) -0.329011D-04 -0.305606D-03 0.423399D-04 22(1) 7(1) 0.128466D-04 -0.328853D-03 -0.614373D-03 22(1) 8(1) -0.273170D-03 0.485389D-03 -0.697755D-03 22(1) 9(1) 0.975676D-04 -0.579631D-03 -0.677012D-03 22(1) 10(1) -0.134757D-02 -0.464388D-03 0.775984D-04 22(1) 11(1) -0.202493D-02 0.563656D-03 -0.296583D-03 22(1) 12(1) 0.310601D-03 -0.719821D-03 -0.115987D-03 22(1) 13(1) 0.352245D-03 0.442574D-03 -0.965980D-04 22(1) 14(1) -0.214652D-02 0.772444D-03 -0.153034D-03 22(1) 15(1) 0.231145D-02 -0.858496D-03 0.199452D-03 22(1) 16(1) 0.147852D-02 0.407360D-02 -0.147331D-02 22(1) 17(1) 0.291073D-04 0.939063D-03 0.147134D-03 22(1) 18(1) -0.280191D-02 -0.306103D-02 0.585063D-03 22(1) 19(1) 0.167075D-02 0.285629D-02 0.913700D-03 22(1) 20(1) 0.760078D-03 -0.524852D-03 -0.903825D-03 22(1) 21(1) 0.344095D-02 -0.659994D-02 0.235308D-02 23(1) 1(1) -0.134556D-02 -0.219242D-02 -0.169943D-02 23(1) 2(1) -0.119671D-02 0.131364D-02 0.346183D-03 23(1) 3(1) -0.309308D-03 0.296110D-03 -0.411287D-03 23(1) 4(1) 0.161708D-03 -0.129166D-03 -0.545400D-03 23(1) 5(1) 0.115005D-02 -0.109620D-03 0.437945D-03 23(1) 6(1) -0.487598D-03 -0.790578D-03 -0.165044D-03 23(1) 7(1) -0.162531D-03 -0.240285D-03 -0.132166D-03 23(1) 8(1) 0.558671D-04 -0.566622D-03 0.144982D-02 23(1) 9(1) -0.254818D-02 -0.152754D-02 0.856511D-03 23(1) 10(1) 0.222949D-02 0.139947D-02 0.127342D-03 23(1) 11(1) 0.119299D-02 0.735727D-03 -0.694723D-03 23(1) 12(1) -0.342383D-02 0.262865D-02 -0.278682D-03 23(1) 13(1) 0.631027D-03 0.179569D-03 -0.639187D-03 23(1) 14(1) 0.137023D-02 -0.363021D-03 0.754795D-03 23(1) 15(1) 0.609160D-03 0.296039D-02 -0.660423D-03 23(1) 16(1) -0.617605D-03 0.344220D-03 0.597082D-03 23(1) 17(1) 0.286375D-02 0.174573D-02 -0.462987D-03 23(1) 18(1) 0.232248D-02 0.453954D-02 0.624633D-03 23(1) 19(1) -0.633253D-03 -0.960487D-03 0.737200D-04 23(1) 20(1) -0.252303D-02 -0.311382D-02 0.342961D-02 23(1) 21(1) 0.271585D-02 0.531656D-02 0.183593D-01 23(1) 22(1) 0.162881D-02 0.386518D-02 0.193376D-03 24(1) 1(1) -0.267001D-02 -0.377793D-02 -0.104636D-02 24(1) 2(1) -0.841569D-03 0.401698D-03 -0.462339D-03 24(1) 3(1) -0.273573D-04 -0.161180D-03 0.529310D-03 24(1) 4(1) -0.495521D-03 -0.887965D-03 0.461499D-03 24(1) 5(1) -0.149928D-02 0.818258D-03 0.174492D-02 24(1) 6(1) -0.186495D-03 -0.112615D-02 0.435120D-03 24(1) 7(1) -0.732368D-03 -0.232942D-03 -0.527657D-03 24(1) 8(1) 0.425835D-03 -0.131487D-03 0.225476D-03 24(1) 9(1) -0.763076D-03 -0.177589D-02 -0.289358D-03 24(1) 10(1) 0.341170D-02 0.211338D-02 0.178713D-02 24(1) 11(1) 0.449832D-02 0.211673D-02 -0.196629D-02 24(1) 12(1) 0.281126D-03 0.517100D-03 -0.489509D-03 24(1) 13(1) 0.345299D-03 0.862606D-03 -0.183348D-02 24(1) 14(1) 0.422677D-02 0.563465D-03 -0.774438D-03 24(1) 15(1) -0.141924D-03 0.318308D-02 0.481498D-03 24(1) 16(1) -0.696409D-02 -0.135728D-01 -0.401215D-02 24(1) 17(1) -0.369714D-02 -0.433235D-02 0.696561D-03 24(1) 18(1) 0.155400D-02 0.935735D-03 -0.197622D-03 24(1) 19(1) -0.216487D-03 -0.244228D-02 -0.150183D-02 24(1) 20(1) 0.561959D-02 -0.182143D-02 0.473237D-02 24(1) 21(1) 0.230989D-01 0.105931D-01 0.255469D-01 24(1) 22(1) 0.299183D-02 -0.102972D-02 0.235864D-02 24(1) 23(1) -0.357200D-01 -0.273787D-02 -0.425924D-01 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.143582D-01 0.141725D-01 0.289390D-02 2(1) 0.500070D-02 0.573283D-02 -0.134045D-01 3(1) -0.942613D-02 0.241264D-01 0.478523D-02 4(1) -0.626779D-02 0.700609D-02 -0.157792D-01 5(1) -0.218215D-02 0.105308D-01 -0.228946D-01 6(1) 0.230750D-02 0.415777D-02 -0.307532D-02 7(1) 0.637008D-02 0.756819D-03 0.682354D-02 8(1) 0.134654D-01 0.135090D-01 0.750359D-02 9(1) -0.278192D-01 -0.253219D-01 0.859701D-02 10(1) 0.178354D-03 0.470766D-02 -0.169238D-02 11(1) -0.130822D-01 0.269059D-01 -0.175414D-02 12(1) -0.793743D-02 -0.128244D-01 0.704099D-02 13(1) -0.182020D-01 -0.139632D-01 0.838002D-02 14(1) -0.314967D-01 -0.477000D-01 0.267041D-01 15(1) 0.274582D-01 0.398062D-01 0.706610D-03 16(1) -0.220459D-01 -0.211842D-01 0.153001D-01 17(1) 0.127464D-01 0.128000D-01 -0.131670D-02 18(1) -0.169951D-02 -0.734032D-02 -0.384728D-02 19(1) 0.204192D-01 -0.125968D-01 0.111232D-01 20(1) 0.109965D-01 -0.936223D-02 -0.463862D-02 21(1) 0.861184D-01 0.309026D-01 0.872267D-01 22(1) -0.928354D-02 0.529298D-02 -0.100476D-01 23(1) 0.160244D+00 0.833531D-01 0.160765D+00 24(1) 0.118815D+00 0.102935D+00 0.113289D+00 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.730203D-03 0.462240D-02 0.662589D-03 2(2) -0.274173D-03 -0.152624D-02 -0.186232D-02 3(2) 0.156397D-02 -0.240818D-02 -0.268642D-03 4(2) -0.292292D-03 -0.119205D-04 0.522688D-04 5(2) 0.418906D-03 0.487558D-04 0.170517D-02 6(2) -0.663053D-03 0.150480D-02 -0.103983D-02 7(2) -0.111956D-01 0.731791D-02 0.827918D-02 8(2) -0.542554D-03 0.452578D-02 0.158374D-02 9(2) -0.276635D-02 0.359742D-02 -0.293241D-02 10(2) -0.131148D-02 0.308322D-02 -0.301548D-02 11(2) -0.872008D-03 0.836934D-03 -0.245277D-03 12(2) -0.687660D-03 -0.433815D-03 0.202205D-04 13(2) -0.350471D-03 0.100262D-02 0.469110D-03 14(2) -0.289746D-02 -0.350529D-02 0.169674D-02 15(2) -0.117254D-02 0.657642D-03 0.981777D-04 16(2) -0.127578D-02 0.207444D-02 -0.424222D-03 17(2) -0.176474D-02 0.118873D-03 0.512424D-03 18(2) -0.234296D-02 -0.127500D-02 -0.195153D-02 19(2) -0.604733D-02 0.126938D-01 -0.585623D-03 20(2) -0.107388D-03 -0.192764D-03 -0.723338D-03 21(2) -0.901944D-02 0.790111D-02 0.881995D-02 22(2) -0.239079D-03 -0.139916D-03 -0.355867D-03 23(2) -0.325657D-01 -0.304697D-02 -0.337087D-01 24(2) -0.783525D-02 0.337867D-02 -0.114997D-01 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.254204D-05 -0.168008D-03 0.633818D-04 3(1) 1(1) -0.283819D-03 0.342707D-03 -0.132237D-03 3(1) 2(1) -0.374579D-03 -0.692261D-03 0.419989D-03 4(1) 1(1) -0.373536D-04 0.411197D-03 -0.813371D-04 4(1) 2(1) 0.339092D-03 0.859622D-03 -0.197021D-02 4(1) 3(1) 0.188071D-02 -0.179790D-03 -0.952241D-05 5(1) 1(1) 0.197937D-03 -0.405179D-03 0.202059D-03 5(1) 2(1) 0.257798D-03 0.448822D-03 0.363711D-03 5(1) 3(1) 0.294811D-03 0.355825D-03 -0.156365D-02 5(1) 4(1) 0.137607D-03 -0.642560D-03 -0.479849D-03 6(1) 1(1) -0.203281D-04 0.535626D-04 -0.392022D-05 6(1) 2(1) 0.808916D-04 -0.247274D-03 0.334019D-03 6(1) 3(1) 0.224529D-04 -0.306436D-04 -0.491816D-04 6(1) 4(1) -0.176635D-03 0.107369D-03 0.118901D-03 6(1) 5(1) -0.139883D-04 0.222857D-04 -0.145044D-04 7(1) 1(1) 0.365682D-03 -0.368007D-03 -0.115412D-03 7(1) 2(1) 0.492842D-04 0.104525D-03 0.311350D-03 7(1) 3(1) 0.162446D-02 -0.100958D-02 -0.118141D-02 7(1) 4(1) 0.114915D-02 -0.103164D-02 -0.639660D-03 7(1) 5(1) 0.848643D-03 -0.627527D-03 0.224144D-02 7(1) 6(1) 0.195710D-04 -0.930316D-04 0.775764D-04 8(1) 1(1) -0.218037D-03 -0.362290D-03 -0.515309D-05 8(1) 2(1) 0.497120D-03 0.843984D-03 -0.207150D-02 8(1) 3(1) 0.427294D-03 0.635911D-03 -0.183039D-03 8(1) 4(1) -0.468247D-03 -0.899600D-03 -0.605991D-03 8(1) 5(1) -0.170240D-04 -0.352581D-03 0.508095D-03 8(1) 6(1) -0.117031D-03 -0.927670D-06 0.205560D-03 8(1) 7(1) -0.174934D-03 -0.751839D-03 0.105166D-02 9(1) 1(1) 0.289301D-03 0.241827D-02 0.986530D-04 9(1) 2(1) -0.532662D-04 0.165930D-03 -0.112150D-02 9(1) 3(1) 0.268179D-03 0.604160D-04 0.283268D-03 9(1) 4(1) 0.257627D-03 -0.442015D-03 -0.485890D-03 9(1) 5(1) 0.727045D-03 0.816336D-04 -0.320238D-03 9(1) 6(1) -0.469384D-04 0.361100D-03 -0.220124D-03 9(1) 7(1) 0.161171D-02 0.201692D-02 -0.203119D-02 9(1) 8(1) 0.481854D-03 -0.312090D-03 -0.832667D-03 10(1) 1(1) -0.165237D-02 -0.234097D-02 -0.383457D-04 10(1) 2(1) -0.452493D-03 -0.404668D-03 -0.488262D-03 10(1) 3(1) -0.331823D-03 0.616523D-04 0.373162D-03 10(1) 4(1) -0.122822D-03 0.489109D-03 -0.353210D-03 10(1) 5(1) 0.170125D-03 -0.668043D-04 -0.260886D-03 10(1) 6(1) -0.633937D-04 -0.159607D-03 0.255080D-03 10(1) 7(1) -0.411903D-03 0.879384D-04 0.248209D-02 10(1) 8(1) -0.181444D-03 -0.234709D-04 -0.918601D-03 10(1) 9(1) 0.607392D-03 0.823006D-03 -0.501757D-02 11(1) 1(1) -0.110812D-02 -0.750554D-03 0.314242D-04 11(1) 2(1) 0.428033D-03 -0.261502D-03 0.103933D-02 11(1) 3(1) -0.326846D-03 0.673353D-05 -0.344513D-03 11(1) 4(1) -0.251872D-03 0.664545D-03 0.173122D-03 11(1) 5(1) -0.207976D-03 0.271650D-03 0.150406D-02 11(1) 6(1) -0.789006D-04 0.529644D-03 -0.472784D-03 11(1) 7(1) 0.488382D-03 -0.670224D-03 0.150490D-02 11(1) 8(1) -0.170378D-02 0.402852D-03 -0.360413D-03 11(1) 9(1) -0.750724D-03 0.482960D-03 0.242740D-03 11(1) 10(1) 0.193137D-03 0.135566D-02 0.566961D-03 12(1) 1(1) 0.560952D-03 0.436102D-03 0.905435D-04 12(1) 2(1) -0.819415D-03 -0.268963D-04 -0.549210D-03 12(1) 3(1) 0.276535D-03 -0.505377D-03 0.537111D-03 12(1) 4(1) -0.597462D-04 0.874500D-04 -0.451544D-03 12(1) 5(1) -0.170209D-03 0.160121D-03 -0.151445D-02 12(1) 6(1) -0.774300D-03 0.741153D-03 0.268432D-03 12(1) 7(1) 0.476869D-04 -0.488495D-03 -0.114510D-03 12(1) 8(1) -0.112633D-03 -0.822656D-04 0.143513D-03 12(1) 9(1) -0.500734D-03 0.422467D-03 0.388117D-03 12(1) 10(1) 0.558421D-03 -0.791622D-03 -0.120268D-03 12(1) 11(1) 0.459764D-03 -0.104458D-02 0.973588D-04 13(1) 1(1) 0.205944D-02 0.132058D-02 -0.157600D-03 13(1) 2(1) 0.261677D-03 -0.247147D-03 -0.191669D-03 13(1) 3(1) 0.678067D-03 -0.806684D-03 -0.398578D-03 13(1) 4(1) 0.104229D-03 -0.671547D-03 -0.551656D-03 13(1) 5(1) 0.694505D-03 -0.151263D-03 0.681834D-03 13(1) 6(1) 0.451849D-03 0.115226D-03 -0.497260D-03 13(1) 7(1) 0.106041D-03 0.395089D-03 0.934079D-03 13(1) 8(1) -0.106118D-02 0.632616D-04 -0.400616D-03 13(1) 9(1) 0.482599D-03 0.104082D-02 0.446465D-03 13(1) 10(1) 0.669408D-03 -0.241137D-02 -0.113938D-02 13(1) 11(1) 0.614936D-03 -0.200544D-02 -0.102150D-02 13(1) 12(1) 0.199071D-03 0.573216D-03 0.382684D-03 14(1) 1(1) -0.425857D-03 -0.151551D-03 0.332897D-03 14(1) 2(1) 0.380944D-03 -0.579913D-03 -0.828079D-03 14(1) 3(1) -0.575254D-03 0.185481D-03 0.929172D-03 14(1) 4(1) -0.171659D-03 0.799149D-03 -0.169067D-03 14(1) 5(1) -0.663032D-04 0.120084D-02 -0.225457D-02 14(1) 6(1) 0.809657D-03 -0.615960D-04 -0.728887D-03 14(1) 7(1) -0.503393D-03 -0.323811D-05 -0.208536D-03 14(1) 8(1) -0.514944D-03 -0.272168D-03 0.352202D-03 14(1) 9(1) -0.269455D-02 -0.303243D-03 -0.185598D-03 14(1) 10(1) 0.481810D-03 0.638876D-03 -0.131408D-02 14(1) 11(1) 0.115863D-02 -0.954701D-04 -0.701542D-03 14(1) 12(1) -0.646292D-03 -0.291738D-03 0.708628D-03 14(1) 13(1) -0.995584D-05 0.387149D-03 -0.454070D-03 15(1) 1(1) -0.721373D-03 -0.163778D-03 0.156380D-03 15(1) 2(1) -0.142328D-03 -0.107749D-02 -0.494118D-03 15(1) 3(1) 0.256790D-03 -0.107445D-02 0.299341D-03 15(1) 4(1) 0.490724D-03 0.778021D-03 -0.937540D-03 15(1) 5(1) 0.219397D-03 -0.468897D-03 -0.397845D-03 15(1) 6(1) 0.129364D-02 -0.940280D-03 -0.396809D-03 15(1) 7(1) 0.133180D-02 -0.250541D-03 0.477809D-03 15(1) 8(1) 0.313341D-03 0.397675D-03 0.155704D-02 15(1) 9(1) 0.105143D-02 -0.152118D-03 0.201058D-03 15(1) 10(1) 0.257939D-03 0.792937D-03 0.135240D-02 15(1) 11(1) -0.278853D-03 0.482248D-03 0.390307D-03 15(1) 12(1) -0.191100D-03 0.118369D-02 -0.746110D-03 15(1) 13(1) 0.509835D-03 -0.909571D-03 -0.689465D-03 15(1) 14(1) 0.140370D-02 0.193558D-02 -0.716270D-03 16(1) 1(1) 0.990782D-03 0.401152D-04 -0.131644D-03 16(1) 2(1) -0.131175D-03 -0.298144D-03 0.500634D-03 16(1) 3(1) -0.141483D-03 -0.246630D-03 0.517979D-03 16(1) 4(1) -0.476415D-04 0.122168D-02 0.408240D-03 16(1) 5(1) -0.876755D-03 0.840564D-03 0.245680D-03 16(1) 6(1) 0.107785D-02 -0.338005D-03 -0.603181D-03 16(1) 7(1) 0.543054D-03 -0.701850D-03 -0.362122D-03 16(1) 8(1) 0.615363D-03 -0.979313D-04 0.153883D-03 16(1) 9(1) -0.129435D-03 -0.110271D-04 0.750323D-03 16(1) 10(1) -0.390731D-04 -0.119101D-02 -0.122057D-02 16(1) 11(1) -0.111377D-02 0.149948D-02 0.162541D-04 16(1) 12(1) 0.193209D-03 0.172370D-03 0.405267D-03 16(1) 13(1) -0.835162D-03 0.149374D-02 0.144449D-02 16(1) 14(1) -0.511579D-03 -0.697694D-03 0.771716D-03 16(1) 15(1) -0.628416D-04 -0.909684D-04 -0.482579D-03 17(1) 1(1) 0.194562D-03 -0.615780D-04 -0.935609D-04 17(1) 2(1) 0.257665D-03 -0.562248D-03 0.839604D-03 17(1) 3(1) 0.235357D-03 -0.857411D-03 -0.163191D-03 17(1) 4(1) -0.110551D-03 0.648918D-03 -0.253244D-03 17(1) 5(1) -0.491540D-03 -0.576642D-03 0.839934D-03 17(1) 6(1) 0.973963D-03 -0.924071D-04 -0.580061D-03 17(1) 7(1) -0.785359D-03 0.859534D-04 -0.584591D-03 17(1) 8(1) -0.138420D-02 -0.585281D-03 0.237279D-03 17(1) 9(1) 0.318637D-03 0.144671D-02 -0.569736D-03 17(1) 10(1) -0.525540D-03 0.410477D-03 0.132050D-04 17(1) 11(1) 0.484392D-03 -0.205231D-02 -0.132081D-03 17(1) 12(1) -0.880485D-03 -0.639454D-03 -0.305238D-03 17(1) 13(1) -0.206952D-03 -0.763986D-03 0.861351D-04 17(1) 14(1) 0.148686D-02 0.402990D-02 -0.119288D-02 17(1) 15(1) -0.217642D-02 -0.174971D-02 0.695870D-03 17(1) 16(1) 0.109255D-03 -0.277087D-03 -0.490852D-03 18(1) 1(1) -0.348439D-03 0.862006D-04 0.228203D-03 18(1) 2(1) 0.413539D-03 -0.366884D-03 -0.113855D-03 18(1) 3(1) 0.564174D-03 -0.339628D-04 -0.596990D-03 18(1) 4(1) -0.652523D-03 -0.985519D-04 0.398330D-03 18(1) 5(1) 0.623644D-03 -0.129012D-03 -0.504608D-04 18(1) 6(1) 0.723127D-03 0.305789D-03 -0.744254D-03 18(1) 7(1) -0.280377D-03 0.244347D-03 0.462581D-03 18(1) 8(1) 0.549405D-03 0.171451D-02 -0.239166D-02 18(1) 9(1) 0.536852D-05 -0.633959D-03 -0.150499D-03 18(1) 10(1) 0.682530D-04 -0.218823D-03 0.491358D-03 18(1) 11(1) 0.513542D-04 -0.343472D-03 0.629924D-03 18(1) 12(1) 0.101660D-02 -0.100797D-02 -0.438578D-03 18(1) 13(1) -0.833548D-04 -0.247918D-03 -0.139715D-03 18(1) 14(1) -0.175190D-02 -0.101627D-02 0.462401D-03 18(1) 15(1) 0.530305D-04 0.122793D-02 -0.243602D-03 18(1) 16(1) -0.550829D-04 -0.383916D-03 -0.511189D-03 18(1) 17(1) -0.407345D-04 0.122221D-02 -0.101378D-02 19(1) 1(1) -0.792646D-04 -0.337590D-03 -0.214278D-03 19(1) 2(1) 0.244701D-03 0.135736D-04 -0.345140D-03 19(1) 3(1) -0.152255D-03 0.537501D-03 0.610731D-03 19(1) 4(1) 0.344820D-03 -0.191989D-03 0.241903D-03 19(1) 5(1) -0.613934D-03 0.526843D-03 -0.413654D-03 19(1) 6(1) -0.341868D-03 0.691967D-03 -0.233081D-03 19(1) 7(1) 0.323877D-03 -0.302199D-03 -0.610620D-03 19(1) 8(1) -0.497989D-03 0.131211D-02 0.601884D-03 19(1) 9(1) 0.543641D-03 -0.676167D-03 0.305013D-03 19(1) 10(1) 0.233959D-03 -0.154082D-03 -0.789382D-04 19(1) 11(1) 0.136985D-02 -0.712165D-03 -0.756056D-03 19(1) 12(1) -0.160834D-03 -0.624220D-04 -0.178640D-05 19(1) 13(1) -0.120456D-02 0.534217D-03 0.383021D-03 19(1) 14(1) -0.461514D-03 -0.242773D-03 0.124504D-02 19(1) 15(1) -0.227675D-03 -0.895944D-04 0.820964D-03 19(1) 16(1) 0.751839D-03 0.114974D-03 0.663805D-04 19(1) 17(1) -0.101860D-02 -0.317150D-03 0.701514D-03 19(1) 18(1) 0.102581D-01 0.858453D-02 -0.258928D-02 20(1) 1(1) 0.361906D-03 -0.328664D-03 -0.267620D-03 20(1) 2(1) -0.409318D-03 -0.142339D-02 -0.489482D-03 20(1) 3(1) -0.144393D-02 -0.116168D-03 -0.308397D-03 20(1) 4(1) -0.508296D-03 0.850874D-03 -0.217415D-03 20(1) 5(1) 0.100845D-02 0.205021D-03 0.286724D-03 20(1) 6(1) -0.240952D-03 0.389525D-03 -0.106762D-03 20(1) 7(1) -0.321632D-04 0.109496D-04 0.956521D-03 20(1) 8(1) 0.264143D-03 0.849795D-03 -0.168471D-02 20(1) 9(1) -0.129587D-02 -0.833020D-03 0.325240D-03 20(1) 10(1) 0.297023D-03 -0.941333D-03 0.460236D-03 20(1) 11(1) 0.141254D-02 -0.975137D-03 -0.207743D-04 20(1) 12(1) 0.106203D-02 -0.492314D-04 -0.427566D-03 20(1) 13(1) 0.763688D-03 0.162757D-04 0.975491D-04 20(1) 14(1) -0.162204D-03 0.765900D-03 0.543157D-03 20(1) 15(1) 0.119286D-02 0.293713D-03 0.478123D-03 20(1) 16(1) -0.124220D-01 -0.884062D-02 0.410112D-02 20(1) 17(1) 0.338677D-02 -0.759744D-03 -0.107571D-02 20(1) 18(1) -0.923291D-03 -0.738587D-03 0.487113D-03 20(1) 19(1) 0.132387D-02 0.337615D-02 0.431776D-03 21(1) 1(1) -0.413125D-02 -0.409004D-02 -0.265717D-02 21(1) 2(1) 0.451685D-04 -0.337029D-03 -0.269211D-03 21(1) 3(1) 0.773569D-03 -0.126123D-02 0.323689D-03 21(1) 4(1) 0.251425D-04 -0.183863D-03 -0.469602D-04 21(1) 5(1) 0.134924D-03 0.624286D-03 -0.484887D-03 21(1) 6(1) 0.108619D-02 0.459698D-03 -0.111006D-02 21(1) 7(1) -0.229132D-03 -0.787835D-04 -0.667574D-03 21(1) 8(1) 0.589867D-03 0.376630D-03 -0.244498D-03 21(1) 9(1) -0.179905D-02 -0.741903D-03 0.247897D-03 21(1) 10(1) 0.356578D-02 0.459486D-03 0.839940D-03 21(1) 11(1) 0.162757D-02 0.397810D-03 0.979296D-04 21(1) 12(1) 0.739819D-03 -0.768470D-04 0.174408D-03 21(1) 13(1) -0.506081D-02 -0.232730D-02 0.639664D-03 21(1) 14(1) -0.350342D-03 -0.590426D-03 0.220742D-02 21(1) 15(1) 0.689765D-02 0.665851D-02 -0.404696D-02 21(1) 16(1) -0.399576D-02 -0.452257D-02 0.972394D-03 21(1) 17(1) -0.838022D-03 0.276333D-02 -0.902799D-03 21(1) 18(1) 0.445992D-02 0.314726D-02 -0.263275D-02 21(1) 19(1) 0.136751D-02 0.273557D-02 -0.706664D-03 21(1) 20(1) -0.929946D-02 -0.635851D-02 0.354222D-02 22(1) 1(1) 0.668783D-03 0.662774D-03 0.565176D-03 22(1) 2(1) -0.612590D-03 -0.445609D-03 -0.687668D-03 22(1) 3(1) 0.125775D-02 -0.589787D-03 0.882992D-03 22(1) 4(1) 0.110414D-02 -0.295617D-03 0.736562D-03 22(1) 5(1) -0.826705D-03 0.735802D-03 -0.158618D-03 22(1) 6(1) -0.329011D-04 -0.305606D-03 0.423399D-04 22(1) 7(1) 0.128466D-04 -0.328853D-03 -0.614373D-03 22(1) 8(1) -0.273170D-03 0.485389D-03 -0.697755D-03 22(1) 9(1) 0.975676D-04 -0.579631D-03 -0.677012D-03 22(1) 10(1) -0.134757D-02 -0.464388D-03 0.775984D-04 22(1) 11(1) -0.202493D-02 0.563656D-03 -0.296583D-03 22(1) 12(1) 0.310601D-03 -0.719821D-03 -0.115987D-03 22(1) 13(1) -0.635805D-03 -0.549021D-03 -0.665956D-03 22(1) 14(1) -0.214652D-02 0.772444D-03 -0.153034D-03 22(1) 15(1) 0.231145D-02 -0.858496D-03 0.199452D-03 22(1) 16(1) 0.147852D-02 0.407360D-02 -0.147331D-02 22(1) 17(1) 0.291073D-04 0.939063D-03 0.147134D-03 22(1) 18(1) -0.280191D-02 -0.306103D-02 0.585063D-03 22(1) 19(1) 0.167075D-02 0.285629D-02 0.913700D-03 22(1) 20(1) 0.760078D-03 -0.524852D-03 -0.903825D-03 22(1) 21(1) 0.344095D-02 -0.659994D-02 0.235308D-02 23(1) 1(1) -0.134556D-02 -0.219242D-02 -0.169943D-02 23(1) 2(1) -0.119671D-02 0.131364D-02 0.346183D-03 23(1) 3(1) -0.309308D-03 0.296110D-03 -0.411287D-03 23(1) 4(1) 0.161708D-03 -0.129166D-03 -0.545400D-03 23(1) 5(1) 0.115005D-02 -0.109620D-03 0.437945D-03 23(1) 6(1) -0.487598D-03 -0.790578D-03 -0.165044D-03 23(1) 7(1) -0.162531D-03 -0.240285D-03 -0.132166D-03 23(1) 8(1) 0.558671D-04 -0.566622D-03 0.144982D-02 23(1) 9(1) -0.254818D-02 -0.152754D-02 0.856511D-03 23(1) 10(1) 0.222949D-02 0.139947D-02 0.127342D-03 23(1) 11(1) 0.119299D-02 0.735727D-03 -0.694723D-03 23(1) 12(1) -0.342383D-02 0.262865D-02 -0.278682D-03 23(1) 13(1) 0.631027D-03 0.179569D-03 -0.639187D-03 23(1) 14(1) 0.142711D-02 -0.688223D-04 0.629757D-03 23(1) 15(1) 0.609160D-03 0.296039D-02 -0.660423D-03 23(1) 16(1) -0.617605D-03 0.344220D-03 0.597082D-03 23(1) 17(1) 0.245220D-02 0.109756D-02 0.208901D-03 23(1) 18(1) 0.232248D-02 0.453954D-02 0.624633D-03 23(1) 19(1) -0.633253D-03 -0.960487D-03 0.737200D-04 23(1) 20(1) -0.252303D-02 -0.311382D-02 0.342961D-02 23(1) 21(1) 0.271585D-02 0.531656D-02 0.183593D-01 23(1) 22(1) 0.162881D-02 0.386518D-02 0.193376D-03 24(1) 1(1) -0.267001D-02 -0.377793D-02 -0.104636D-02 24(1) 2(1) -0.841569D-03 0.401698D-03 -0.462339D-03 24(1) 3(1) -0.273573D-04 -0.161180D-03 0.529310D-03 24(1) 4(1) -0.495521D-03 -0.887965D-03 0.461499D-03 24(1) 5(1) -0.149928D-02 0.818258D-03 0.174492D-02 24(1) 6(1) -0.186495D-03 -0.112615D-02 0.435120D-03 24(1) 7(1) -0.732368D-03 -0.232942D-03 -0.527657D-03 24(1) 8(1) 0.425835D-03 -0.131487D-03 0.225476D-03 24(1) 9(1) -0.763076D-03 -0.177589D-02 -0.289358D-03 24(1) 10(1) 0.341170D-02 0.211338D-02 0.178713D-02 24(1) 11(1) 0.449832D-02 0.211673D-02 -0.196629D-02 24(1) 12(1) 0.281126D-03 0.517100D-03 -0.489509D-03 24(1) 13(1) 0.226019D-03 0.203081D-02 -0.210034D-02 24(1) 14(1) 0.422677D-02 0.563465D-03 -0.774438D-03 24(1) 15(1) -0.141924D-03 0.318308D-02 0.481498D-03 24(1) 16(1) -0.696409D-02 -0.135728D-01 -0.401215D-02 24(1) 17(1) -0.369714D-02 -0.433235D-02 0.696561D-03 24(1) 18(1) 0.155400D-02 0.935735D-03 -0.197622D-03 24(1) 19(1) -0.216487D-03 -0.244228D-02 -0.150183D-02 24(1) 20(1) 0.561959D-02 -0.182143D-02 0.473237D-02 24(1) 21(1) 0.230989D-01 0.105931D-01 0.255469D-01 24(1) 22(1) 0.159229D-01 0.372814D-02 0.156108D-01 24(1) 23(1) -0.357200D-01 -0.273787D-02 -0.425924D-01 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3789.754 3604.988 27.62110778 24.25038246 2(1) 3115.435 2978.590 9.49420613 11.45848687 3(1) 3067.840 2947.074 33.56417607 33.11338624 4(1) 3055.973 2940.836 4.02801922 16.06623509 5(1) 3001.846 2844.012 44.93807254 29.46776128 6(1) 2672.888 2540.715 0.78608661 1.31947296 7(1) 1496.603 1457.812 2.34430985 2.07068704 8(1) 1455.134 1417.253 9.45235641 9.64206148 9(1) 1412.081 1387.315 36.88340785 33.45262702 10(1) 1386.311 1338.473 7.48143243 0.54314272 11(1) 1310.827 1282.727 22.42679104 18.65688478 12(1) 1235.642 1206.139 4.66952500 5.41128720 13(1) 1183.517 1159.264 12.39933694 11.19841330 14(1) 1074.963 1043.686 85.38220277 67.27568010 15(1) 1065.358 1039.813 21.60083184 39.38587409 16(1) 945.796 931.679 20.07029418 17.63581802 17(1) 902.355 877.364 4.39306619 4.66086753 18(1) 758.535 750.412 1.88471944 0.86973923 19(1) 648.462 634.016 7.02308627 7.18043465 20(1) 468.290 471.958 10.66366402 1.75857092 21(1) 390.366 352.095 93.69883357 91.11502185 22(1) 271.057 265.424 0.76102725 0.92479969 23(1) 165.119 -47.284 46.28485262 44.77317760 24(1) 128.414 52.565 25.17627425 31.96189406 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7579.508 7027.043 2.54208523 2(2) 6230.870 5883.278 0.55952997 3(2) 6135.679 5781.432 0.77872494 4(2) 6111.945 5851.567 0.00836820 5(2) 6003.692 5644.062 0.28201156 6(2) 5345.775 4970.003 0.30465984 7(2) 2993.206 2913.362 11.67400732 8(2) 2910.268 2817.264 1.06234642 9(2) 2824.163 2737.304 1.29407905 10(2) 2772.622 2679.014 0.88154063 11(2) 2621.655 2551.118 0.06283794 12(2) 2471.285 2405.139 0.02576409 13(2) 2367.033 2317.032 0.05058563 14(2) 2149.926 2078.209 0.79294800 15(2) 2130.715 2074.735 0.06104819 16(2) 1891.593 1862.131 0.18427701 17(2) 1804.709 1751.714 0.09619403 18(2) 1517.070 1500.200 0.26538095 19(2) 1296.923 1259.659 4.03993397 20(2) 936.580 926.718 0.00858283 21(2) 780.732 667.619 2.39549690 22(2) 542.114 529.435 0.00174369 23(2) 330.238 -255.817 9.13920003 24(2) 256.827 90.510 0.30054413 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6905.189 6582.327 0.00343772 3(1) 1(1) 6857.594 6539.397 0.02282013 3(1) 2(1) 6183.275 5885.590 0.07586119 4(1) 1(1) 6845.727 6536.783 0.01874671 4(1) 2(1) 6171.407 5833.737 0.44738972 4(1) 3(1) 6123.812 5797.333 0.33511265 5(1) 1(1) 6791.600 6473.845 0.02559910 5(1) 2(1) 6117.281 5844.648 0.03787717 5(1) 3(1) 6069.686 5780.598 0.24887040 5(1) 4(1) 6057.818 5790.399 0.06208299 6(1) 1(1) 6462.642 6146.607 0.00032823 6(1) 2(1) 5788.322 5515.686 0.01601147 6(1) 3(1) 5740.727 5475.702 0.00034246 6(1) 4(1) 5728.860 5471.356 0.00503847 6(1) 5(1) 5674.733 5413.908 0.00007914 7(1) 1(1) 5286.357 5063.041 0.02316031 7(1) 2(1) 4612.038 4432.282 0.00791651 7(1) 3(1) 4564.443 4386.190 0.35897751 7(1) 4(1) 4552.576 4386.115 0.19845505 7(1) 5(1) 4498.449 4303.749 0.42779180 7(1) 6(1) 4169.491 3998.347 0.00097487 8(1) 1(1) 5244.888 5022.502 0.01454437 8(1) 2(1) 4570.569 4372.624 0.37179666 8(1) 3(1) 4522.974 4351.541 0.04372381 8(1) 4(1) 4511.107 4348.156 0.09828172 8(1) 5(1) 4456.980 4290.018 0.02659178 8(1) 6(1) 4128.022 3957.161 0.00358555 8(1) 7(1) 2951.737 2874.180 0.07921261 9(1) 1(1) 5201.836 4981.869 0.47933995 9(1) 2(1) 4527.516 4351.781 0.09077934 9(1) 3(1) 4479.921 4309.693 0.01087431 9(1) 4(1) 4468.054 4306.836 0.03472190 9(1) 5(1) 4413.927 4267.805 0.04408118 9(1) 6(1) 4084.969 3917.658 0.01148641 9(1) 7(1) 2908.685 2832.604 0.49501450 9(1) 8(1) 2867.216 2793.016 0.04626700 10(1) 1(1) 5176.065 4943.515 0.65741358 10(1) 2(1) 4501.746 4321.548 0.04247346 10(1) 3(1) 4454.151 4281.067 0.01755090 10(1) 4(1) 4442.284 4277.347 0.02625735 10(1) 5(1) 4388.157 4224.196 0.00694106 10(1) 6(1) 4059.199 3887.631 0.00595314 10(1) 7(1) 2882.914 2800.518 0.28744728 10(1) 8(1) 2841.445 2762.511 0.03924729 10(1) 9(1) 2798.393 2710.674 1.15107681 11(1) 1(1) 5100.582 4881.943 0.14169266 11(1) 2(1) 4426.262 4250.849 0.09168008 11(1) 3(1) 4378.667 4214.109 0.01539328 11(1) 4(1) 4366.800 4214.343 0.03651453 11(1) 5(1) 4312.673 4152.478 0.15999455 11(1) 6(1) 3983.715 3820.711 0.03157209 11(1) 7(1) 2807.431 2736.383 0.13083252 11(1) 8(1) 2765.961 2696.408 0.13951425 11(1) 9(1) 2722.909 2652.535 0.03675950 11(1) 10(1) 2697.138 2623.877 0.09333425 12(1) 1(1) 5025.397 4807.090 0.03993923 12(1) 2(1) 4351.077 4177.751 0.06588214 12(1) 3(1) 4303.482 4139.578 0.04158732 12(1) 4(1) 4291.615 4133.364 0.01439855 12(1) 5(1) 4237.488 4077.301 0.15504472 12(1) 6(1) 3908.530 3745.827 0.07406042 12(1) 7(1) 2732.246 2662.295 0.01095144 12(1) 8(1) 2690.776 2621.387 0.00170016 12(1) 9(1) 2647.724 2581.163 0.02423741 12(1) 10(1) 2621.953 2548.567 0.03933047 12(1) 11(1) 2546.470 2476.490 0.05261784 13(1) 1(1) 4973.271 4760.922 0.46336759 13(1) 2(1) 4298.952 4133.709 0.01113198 13(1) 3(1) 4251.356 4095.650 0.08419211 13(1) 4(1) 4239.489 4091.576 0.05076558 13(1) 5(1) 4185.363 4030.437 0.06331883 13(1) 6(1) 3856.404 3701.053 0.02785261 13(1) 7(1) 2680.120 2617.438 0.04407593 13(1) 8(1) 2638.651 2576.777 0.05385471 13(1) 9(1) 2595.598 2528.824 0.06206476 13(1) 10(1) 2569.828 2500.406 0.30615938 13(1) 11(1) 2494.344 2434.807 0.21463111 13(1) 12(1) 2419.159 2364.850 0.01970945 14(1) 1(1) 4864.717 4648.771 0.02372475 14(1) 2(1) 4190.398 4018.007 0.07594302 14(1) 3(1) 4142.803 3979.957 0.07919073 14(1) 4(1) 4130.936 3974.350 0.04483964 14(1) 5(1) 4076.809 3919.246 0.41441742 14(1) 6(1) 3747.851 3583.092 0.06908536 14(1) 7(1) 2571.566 2499.261 0.01201661 14(1) 8(1) 2530.097 2458.632 0.01844601 14(1) 9(1) 2487.045 2414.924 0.28888745 14(1) 10(1) 2461.274 2383.944 0.09138429 14(1) 11(1) 2385.791 2321.198 0.06930389 14(1) 12(1) 2310.606 2246.846 0.03656606 14(1) 13(1) 2258.480 2198.603 0.01268098 15(1) 1(1) 4855.112 4646.927 0.04301879 15(1) 2(1) 4180.793 4013.041 0.09263326 15(1) 3(1) 4133.197 3975.219 0.08433102 15(1) 4(1) 4121.330 3970.016 0.11090869 15(1) 5(1) 4067.204 3912.538 0.02700915 15(1) 6(1) 3738.245 3576.659 0.15725961 15(1) 7(1) 2561.961 2493.645 0.08337982 15(1) 8(1) 2520.492 2453.085 0.10649246 15(1) 9(1) 2477.439 2412.333 0.04567052 15(1) 10(1) 2451.669 2383.117 0.09741715 15(1) 11(1) 2376.185 2318.227 0.01736906 15(1) 12(1) 2301.000 2244.399 0.07248524 15(1) 13(1) 2248.874 2197.921 0.05561868 15(1) 14(1) 2140.321 2080.038 0.20984989 16(1) 1(1) 4735.551 4533.805 0.07346407 16(1) 2(1) 4061.231 3907.190 0.02257163 16(1) 3(1) 4013.636 3864.072 0.02184789 16(1) 4(1) 4001.769 3861.872 0.10390501 16(1) 5(1) 3947.642 3802.859 0.09456854 16(1) 6(1) 3618.684 3470.413 0.09215907 16(1) 7(1) 2442.400 2383.676 0.03546062 16(1) 8(1) 2400.930 2348.567 0.01566738 16(1) 9(1) 2357.878 2308.297 0.02167560 16(1) 10(1) 2332.108 2277.774 0.10733389 16(1) 11(1) 2256.624 2209.158 0.12482743 16(1) 12(1) 2181.439 2134.227 0.00799355 16(1) 13(1) 2129.313 2094.218 0.17008896 16(1) 14(1) 2020.760 1974.188 0.04296912 16(1) 15(1) 2011.154 1967.720 0.00781043 17(1) 1(1) 4692.109 4480.573 0.00365696 17(1) 2(1) 4017.789 3853.526 0.06786157 17(1) 3(1) 3970.194 3812.662 0.05045472 17(1) 4(1) 3958.327 3808.081 0.03067686 17(1) 5(1) 3904.201 3750.083 0.07771008 17(1) 6(1) 3575.242 3415.218 0.07154512 17(1) 7(1) 2398.958 2333.946 0.03650821 17(1) 8(1) 2357.489 2293.311 0.08596971 17(1) 9(1) 2314.436 2252.240 0.09187960 17(1) 10(1) 2288.666 2222.964 0.01601440 17(1) 11(1) 2213.182 2154.421 0.15574586 17(1) 12(1) 2137.997 2081.006 0.04304593 17(1) 13(1) 2085.871 2036.532 0.02090669 17(1) 14(1) 1977.318 1916.978 0.61695607 17(1) 15(1) 1967.712 1914.039 0.25672667 17(1) 16(1) 1848.151 1805.498 0.00963844 18(1) 1(1) 4548.289 4359.556 0.01277259 18(1) 2(1) 3873.970 3722.421 0.01920451 18(1) 3(1) 3826.375 3684.544 0.04032615 18(1) 4(1) 3814.508 3678.985 0.03539909 18(1) 5(1) 3760.381 3625.418 0.02396106 18(1) 6(1) 3431.423 3286.090 0.06227961 18(1) 7(1) 2255.138 2207.071 0.01259168 18(1) 8(1) 2213.669 2160.527 0.31354003 18(1) 9(1) 2170.617 2126.661 0.01462237 18(1) 10(1) 2144.846 2097.276 0.00998441 18(1) 11(1) 2069.363 2032.122 0.01702728 18(1) 12(1) 1994.178 1958.058 0.07108610 18(1) 13(1) 1942.052 1910.958 0.00272116 18(1) 14(1) 1833.498 1792.644 0.12528833 18(1) 15(1) 1823.893 1786.333 0.04541633 18(1) 16(1) 1704.332 1683.060 0.01122226 18(1) 17(1) 1660.890 1627.558 0.06650343 19(1) 1(1) 4438.216 4239.166 0.01140715 19(1) 2(1) 3763.897 3610.948 0.01047800 19(1) 3(1) 3716.301 3568.778 0.03959303 19(1) 4(1) 3704.434 3565.468 0.01237232 19(1) 5(1) 3650.308 3507.541 0.04689465 19(1) 6(1) 3321.349 3174.287 0.03341408 19(1) 7(1) 2145.065 2090.836 0.01926853 19(1) 8(1) 2103.596 2049.941 0.07741159 19(1) 9(1) 2060.543 2011.425 0.02754979 19(1) 10(1) 2034.773 1980.522 0.00271687 19(1) 11(1) 1959.289 1911.594 0.09148528 19(1) 12(1) 1884.104 1836.884 0.00088548 19(1) 13(1) 1831.978 1794.305 0.05471601 19(1) 14(1) 1723.425 1676.439 0.04946627 19(1) 15(1) 1713.819 1671.702 0.01986644 19(1) 16(1) 1594.258 1563.978 0.01476291 19(1) 17(1) 1550.816 1508.563 0.03982689 19(1) 18(1) 1406.997 1379.110 4.14569706 20(1) 1(1) 4258.044 4069.580 0.02047062 20(1) 2(1) 3583.725 3438.286 0.13547938 20(1) 3(1) 3536.130 3398.645 0.12072809 20(1) 4(1) 3524.263 3394.232 0.05659464 20(1) 5(1) 3470.136 3337.608 0.06168258 20(1) 6(1) 3141.178 3003.694 0.01075895 20(1) 7(1) 1964.893 1920.244 0.02848724 20(1) 8(1) 1923.424 1879.865 0.11051211 20(1) 9(1) 1880.372 1838.974 0.07382527 20(1) 10(1) 1854.601 1810.706 0.03478114 20(1) 11(1) 1779.117 1743.314 0.08318690 20(1) 12(1) 1703.932 1668.382 0.03547871 20(1) 13(1) 1651.807 1623.815 0.01559368 20(1) 14(1) 1543.253 1504.577 0.02212202 20(1) 15(1) 1533.648 1501.744 0.04226192 20(1) 16(1) 1414.086 1396.117 5.63598287 20(1) 17(1) 1370.645 1339.694 0.28647487 20(1) 18(1) 1226.825 1214.007 0.03214877 20(1) 19(1) 1116.752 1096.714 0.23687718 21(1) 1(1) 4180.120 3992.840 2.64178025 21(1) 2(1) 3505.801 3330.856 0.01014635 21(1) 3(1) 3458.206 3288.824 0.12217129 21(1) 4(1) 3446.338 3286.357 0.00195012 21(1) 5(1) 3392.212 3240.527 0.03374575 21(1) 6(1) 3063.253 2896.332 0.12304465 21(1) 7(1) 1886.969 1815.003 0.01482441 21(1) 8(1) 1845.500 1774.889 0.01579620 21(1) 9(1) 1802.447 1729.683 0.10779755 21(1) 10(1) 1776.677 1705.529 0.37649385 21(1) 11(1) 1701.193 1641.449 0.07487668 21(1) 12(1) 1626.008 1569.738 0.01483681 21(1) 13(1) 1573.883 1522.755 0.77523336 21(1) 14(1) 1465.329 1400.572 0.12120794 21(1) 15(1) 1455.724 1397.802 2.45129478 21(1) 16(1) 1336.162 1295.638 0.78398650 21(1) 17(1) 1292.720 1238.441 0.18357366 21(1) 18(1) 1148.901 1099.801 0.65412854 21(1) 19(1) 1038.828 991.252 0.15816184 21(1) 20(1) 858.656 815.154 1.84094336 22(1) 1(1) 4060.811 3870.767 0.07559426 22(1) 2(1) 3386.492 3241.180 0.05494028 22(1) 3(1) 3338.896 3201.032 0.14045224 22(1) 4(1) 3327.029 3197.116 0.09573237 22(1) 5(1) 3272.903 3138.540 0.06353258 22(1) 6(1) 2943.944 2805.722 0.00437414 22(1) 7(1) 1767.660 1723.701 0.01355952 22(1) 8(1) 1726.191 1682.856 0.02172245 22(1) 9(1) 1683.138 1642.639 0.02138293 22(1) 10(1) 1657.368 1612.206 0.05319899 22(1) 11(1) 1581.884 1544.996 0.11274006 22(1) 12(1) 1506.699 1471.392 0.01496552 22(1) 13(1) 1454.574 1426.766 0.02655178 22(1) 14(1) 1346.020 1308.855 0.11080357 22(1) 15(1) 1336.415 1304.572 0.12928486 22(1) 16(1) 1216.853 1196.677 0.40600958 22(1) 17(1) 1173.411 1140.189 0.01669797 22(1) 18(1) 1029.592 1015.519 0.28882938 22(1) 19(1) 919.518 900.417 0.17183682 22(1) 20(1) 739.347 731.059 0.01977192 22(1) 21(1) 661.423 625.098 0.61685160 23(1) 1(1) 3954.873 3545.792 0.54580391 23(1) 2(1) 3280.554 2933.343 0.15569568 23(1) 3(1) 3232.959 2888.704 0.01649039 23(1) 4(1) 3221.092 2886.163 0.01590497 23(1) 5(1) 3166.965 2819.792 0.06970296 23(1) 6(1) 2838.007 2480.323 0.03574848 23(1) 7(1) 1661.722 1413.401 0.00232598 23(1) 8(1) 1620.253 1372.718 0.05393368 23(1) 9(1) 1577.201 1332.783 0.20634051 23(1) 10(1) 1551.430 1296.328 0.14580340 23(1) 11(1) 1475.946 1230.316 0.04875667 23(1) 12(1) 1400.761 1151.443 0.34887957 23(1) 13(1) 1348.636 1118.052 0.01519081 23(1) 14(1) 1240.082 992.643 0.03919050 23(1) 15(1) 1230.477 997.853 0.15466379 23(1) 16(1) 1110.915 881.375 0.01222389 23(1) 17(1) 1067.474 819.986 0.09642575 23(1) 18(1) 923.654 720.234 0.30781799 23(1) 19(1) 813.581 587.598 0.01264607 23(1) 20(1) 633.409 416.600 0.18771255 23(1) 21(1) 555.485 328.598 1.98330390 23(1) 22(1) 436.176 211.317 0.06033144 24(1) 1(1) 3918.168 3654.022 1.33120286 24(1) 2(1) 3243.848 3028.573 0.05313328 24(1) 3(1) 3196.253 2987.603 0.01484813 24(1) 4(1) 3184.386 2983.867 0.06025655 24(1) 5(1) 3130.260 2925.619 0.28247301 24(1) 6(1) 2801.301 2586.320 0.06250303 24(1) 7(1) 1625.017 1510.133 0.02125278 24(1) 8(1) 1583.548 1469.991 0.00593853 24(1) 9(1) 1540.495 1430.360 0.08847964 24(1) 10(1) 1514.725 1399.225 0.43732039 24(1) 11(1) 1439.241 1332.474 0.61674223 24(1) 12(1) 1364.056 1258.490 0.01194362 24(1) 13(1) 1311.930 1213.143 0.16869169 24(1) 14(1) 1203.377 1094.731 0.33298525 24(1) 15(1) 1193.771 1089.876 0.18327238 24(1) 16(1) 1074.210 986.339 3.97429826 24(1) 17(1) 1030.768 927.911 0.49472899 24(1) 18(1) 886.949 801.660 0.04322519 24(1) 19(1) 776.875 687.377 0.09202513 24(1) 20(1) 596.704 514.055 0.47694191 24(1) 21(1) 518.779 409.381 8.60794890 24(1) 22(1) 399.470 312.986 2.59070961 24(1) 23(1) 293.533 -95.523 4.79159755 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3789.754 3604.988 29.07618696 26.83626766 2(1) 3115.435 2978.590 12.15758693 15.34701385 3(1) 3067.840 2947.074 43.64663117 44.82496866 4(1) 3055.973 2940.836 5.25835007 21.79469425 5(1) 3001.846 2844.012 59.72187594 41.33549370 6(1) 2672.888 2540.715 1.17326772 2.07181955 7(1) 1496.603 1457.812 6.24907508 5.66657065 8(1) 1455.134 1417.253 25.91459892 27.14124614 9(1) 1412.081 1387.315 104.20263249 96.19722519 10(1) 1386.311 1338.473 21.52937658 1.61886872 11(1) 1310.827 1282.727 68.25414911 58.02459852 12(1) 1235.642 1206.139 15.07604113 17.89824812 13(1) 1183.517 1159.264 41.79568586 38.53733187 14(1) 1074.963 1043.686 316.87002749 257.15531252 15(1) 1065.358 1039.813 80.88768654 151.10987368 16(1) 945.796 931.679 84.65711972 75.51559825 17(1) 902.355 877.364 19.42217787 21.19310365 18(1) 758.535 750.412 9.91238933 4.62377643 19(1) 648.462 634.016 43.20669581 45.18124163 20(1) 468.290 471.958 90.84455336 14.86495819 21(1) 390.366 352.095 957.56834768 1032.37447320 22(1) 271.057 265.424 11.20075676 13.90000905 23(1) 165.119 -47.284 1118.27607899 3777.52457285 24(1) 128.414 52.565 782.14603398 2425.71520609 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7579.508 7027.043 1.44319455 2(2) 6230.870 5883.278 0.37941228 3(2) 6135.679 5781.432 0.53734850 4(2) 6111.945 5851.567 0.00570516 5(2) 6003.692 5644.062 0.19933454 6(2) 5345.775 4970.003 0.24454902 7(2) 2993.206 2913.362 15.98574426 8(2) 2910.268 2817.264 1.50434015 9(2) 2824.163 2737.304 1.88601530 10(2) 2772.622 2679.014 1.31272794 11(2) 2621.655 2551.118 0.09826498 12(2) 2471.285 2405.139 0.04273484 13(2) 2367.033 2317.032 0.08709686 14(2) 2149.926 2078.209 1.52216940 15(2) 2130.715 2074.735 0.11738635 16(2) 1891.593 1862.131 0.39479208 17(2) 1804.709 1751.714 0.21907474 18(2) 1517.070 1500.200 0.70571265 19(2) 1296.923 1259.659 12.79465453 20(2) 936.580 926.718 0.03694794 21(2) 780.732 667.619 14.31443725 22(2) 542.114 529.435 0.01313909 23(2) 330.238 -255.817 142.52355992 24(2) 256.827 90.510 13.24710840 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6905.189 6582.327 0.00208352 3(1) 1(1) 6857.594 6539.397 0.01392156 3(1) 2(1) 6183.275 5885.590 0.05142059 4(1) 1(1) 6845.727 6536.783 0.01144112 4(1) 2(1) 6171.407 5833.737 0.30594727 4(1) 3(1) 6123.812 5797.333 0.23060566 5(1) 1(1) 6791.600 6473.845 0.01577502 5(1) 2(1) 6117.281 5844.648 0.02585393 5(1) 3(1) 6069.686 5780.598 0.17175439 5(1) 4(1) 6057.818 5790.399 0.04277317 6(1) 1(1) 6462.642 6146.607 0.00021304 6(1) 2(1) 5788.322 5515.686 0.01158082 6(1) 3(1) 5740.727 5475.702 0.00024950 6(1) 4(1) 5728.860 5471.356 0.00367376 6(1) 5(1) 5674.733 5413.908 0.00005832 7(1) 1(1) 5286.357 5063.041 0.01824905 7(1) 2(1) 4612.038 4432.282 0.00712547 7(1) 3(1) 4564.443 4386.190 0.32650305 7(1) 4(1) 4552.576 4386.115 0.18050515 7(1) 5(1) 4498.449 4303.749 0.39654542 7(1) 6(1) 4169.491 3998.347 0.00097269 8(1) 1(1) 5244.888 5022.502 0.01155266 8(1) 2(1) 4570.569 4372.624 0.33921168 8(1) 3(1) 4522.974 4351.541 0.04008505 8(1) 4(1) 4511.107 4348.156 0.09017269 8(1) 5(1) 4456.980 4290.018 0.02472838 8(1) 6(1) 4128.022 3957.161 0.00361476 8(1) 7(1) 2951.737 2874.180 0.10994810 9(1) 1(1) 5201.836 4981.869 0.38384751 9(1) 2(1) 4527.516 4351.781 0.08321994 9(1) 3(1) 4479.921 4309.693 0.01006613 9(1) 4(1) 4468.054 4306.836 0.03216270 9(1) 5(1) 4413.927 4267.805 0.04120558 9(1) 6(1) 4084.969 3917.658 0.01169675 9(1) 7(1) 2908.685 2832.604 0.69717129 9(1) 8(1) 2867.216 2793.016 0.06608538 10(1) 1(1) 5176.065 4943.515 0.53053027 10(1) 2(1) 4501.746 4321.548 0.03920899 10(1) 3(1) 4454.151 4281.067 0.01635516 10(1) 4(1) 4442.284 4277.347 0.02448972 10(1) 5(1) 4388.157 4224.196 0.00655525 10(1) 6(1) 4059.199 3887.631 0.00610898 10(1) 7(1) 2882.914 2800.518 0.40947492 10(1) 8(1) 2841.445 2762.511 0.05667780 10(1) 9(1) 2798.393 2710.674 1.69408168 11(1) 1(1) 5100.582 4881.943 0.11578761 11(1) 2(1) 4426.262 4250.849 0.08604124 11(1) 3(1) 4378.667 4214.109 0.01457246 11(1) 4(1) 4366.800 4214.343 0.03456553 11(1) 5(1) 4312.673 4152.478 0.15371111 11(1) 6(1) 3983.715 3820.711 0.03296602 11(1) 7(1) 2807.431 2736.383 0.19074194 11(1) 8(1) 2765.961 2696.408 0.20641458 11(1) 9(1) 2722.909 2652.535 0.05528609 11(1) 10(1) 2697.138 2623.877 0.14190739 12(1) 1(1) 5025.397 4807.090 0.03314552 12(1) 2(1) 4351.077 4177.751 0.06291186 12(1) 3(1) 4303.482 4139.578 0.04007857 12(1) 4(1) 4291.615 4133.364 0.01389705 12(1) 5(1) 4237.488 4077.301 0.15170211 12(1) 6(1) 3908.530 3745.827 0.07887618 12(1) 7(1) 2732.246 2662.295 0.01641053 12(1) 8(1) 2690.776 2621.387 0.00258741 12(1) 9(1) 2647.724 2581.163 0.03746090 12(1) 10(1) 2621.953 2548.567 0.06156594 12(1) 11(1) 2546.470 2476.490 0.08476253 13(1) 1(1) 4973.271 4760.922 0.38827729 13(1) 2(1) 4298.952 4133.709 0.01074336 13(1) 3(1) 4251.356 4095.650 0.08200794 13(1) 4(1) 4239.489 4091.576 0.04949783 13(1) 5(1) 4185.363 4030.437 0.06267411 13(1) 6(1) 3856.404 3701.053 0.03002258 13(1) 7(1) 2680.120 2617.438 0.06717885 13(1) 8(1) 2638.651 2576.777 0.08337853 13(1) 9(1) 2595.598 2528.824 0.09791155 13(1) 10(1) 2569.828 2500.406 0.48847735 13(1) 11(1) 2494.344 2434.807 0.35167024 13(1) 12(1) 2419.159 2364.850 0.03324898 14(1) 1(1) 4864.717 4648.771 0.02035968 14(1) 2(1) 4190.398 4018.007 0.07540229 14(1) 3(1) 4142.803 3979.957 0.07937858 14(1) 4(1) 4130.936 3974.350 0.04500941 14(1) 5(1) 4076.809 3919.246 0.42183528 14(1) 6(1) 3747.851 3583.092 0.07691932 14(1) 7(1) 2571.566 2499.261 0.01918130 14(1) 8(1) 2530.097 2458.632 0.02993067 14(1) 9(1) 2487.045 2414.924 0.47723539 14(1) 10(1) 2461.274 2383.944 0.15292652 14(1) 11(1) 2385.791 2321.198 0.11911126 14(1) 12(1) 2310.606 2246.846 0.06492503 14(1) 13(1) 2258.480 2198.603 0.02300984 15(1) 1(1) 4855.112 4646.927 0.03693174 15(1) 2(1) 4180.793 4013.041 0.09208752 15(1) 3(1) 4133.197 3975.219 0.08463183 15(1) 4(1) 4121.330 3970.016 0.11145017 15(1) 5(1) 4067.204 3912.538 0.02753973 15(1) 6(1) 3738.245 3576.659 0.17540706 15(1) 7(1) 2561.961 2493.645 0.13339324 15(1) 8(1) 2520.492 2453.085 0.17318636 15(1) 9(1) 2477.439 2412.333 0.07552767 15(1) 10(1) 2451.669 2383.117 0.16307879 15(1) 11(1) 2376.185 2318.227 0.02989014 15(1) 12(1) 2301.000 2244.399 0.12884184 15(1) 13(1) 2248.874 2197.921 0.10095223 15(1) 14(1) 2140.321 2080.038 0.40248056 16(1) 1(1) 4735.551 4533.805 0.06464271 16(1) 2(1) 4061.231 3907.190 0.02304654 16(1) 3(1) 4013.636 3864.072 0.02255650 16(1) 4(1) 4001.769 3861.872 0.10733616 16(1) 5(1) 3947.642 3802.859 0.09920736 16(1) 6(1) 3618.684 3470.413 0.10594106 16(1) 7(1) 2442.400 2383.676 0.05934807 16(1) 8(1) 2400.930 2348.567 0.02661343 16(1) 9(1) 2357.878 2308.297 0.03746164 16(1) 10(1) 2332.108 2277.774 0.18798955 16(1) 11(1) 2256.624 2209.158 0.22541911 16(1) 12(1) 2181.439 2134.227 0.01494193 16(1) 13(1) 2129.313 2094.218 0.32401244 16(1) 14(1) 2020.760 1974.188 0.08683112 16(1) 15(1) 2011.154 1967.720 0.01583504 17(1) 1(1) 4692.109 4480.573 0.00325607 17(1) 2(1) 4017.789 3853.526 0.07025432 17(1) 3(1) 3970.194 3812.662 0.05279355 17(1) 4(1) 3958.327 3808.081 0.03213751 17(1) 5(1) 3904.201 3750.083 0.08266922 17(1) 6(1) 3575.242 3415.218 0.08357357 17(1) 7(1) 2398.958 2333.946 0.06240325 17(1) 8(1) 2357.489 2293.311 0.14955121 17(1) 9(1) 2314.436 2252.240 0.16274654 17(1) 10(1) 2288.666 2222.964 0.02873992 17(1) 11(1) 2213.182 2154.421 0.28839878 17(1) 12(1) 2137.997 2081.006 0.08252132 17(1) 13(1) 2085.871 2036.532 0.04095448 17(1) 14(1) 1977.318 1916.978 1.28393949 17(1) 15(1) 1967.712 1914.039 0.53509089 17(1) 16(1) 1848.151 1805.498 0.02129695 18(1) 1(1) 4548.289 4359.556 0.01168810 18(1) 2(1) 3873.970 3722.421 0.02058188 18(1) 3(1) 3826.375 3684.544 0.04366268 18(1) 4(1) 3814.508 3678.985 0.03838588 18(1) 5(1) 3760.381 3625.418 0.02636667 18(1) 6(1) 3431.423 3286.090 0.07560907 18(1) 7(1) 2255.138 2207.071 0.02276013 18(1) 8(1) 2213.669 2160.527 0.57894944 18(1) 9(1) 2170.617 2126.661 0.02743006 18(1) 10(1) 2144.846 2097.276 0.01899215 18(1) 11(1) 2069.363 2032.122 0.03342743 18(1) 12(1) 1994.178 1958.058 0.14483266 18(1) 13(1) 1942.052 1910.958 0.00568081 18(1) 14(1) 1833.498 1792.644 0.27881997 18(1) 15(1) 1823.893 1786.333 0.10142783 18(1) 16(1) 1704.332 1683.060 0.02660040 18(1) 17(1) 1660.890 1627.558 0.16301028 19(1) 1(1) 4438.216 4239.166 0.01073505 19(1) 2(1) 3763.897 3610.948 0.01157616 19(1) 3(1) 3716.301 3568.778 0.04425952 19(1) 4(1) 3704.434 3565.468 0.01384338 19(1) 5(1) 3650.308 3507.541 0.05333693 19(1) 6(1) 3321.349 3174.287 0.04199433 19(1) 7(1) 2145.065 2090.836 0.03676512 19(1) 8(1) 2103.596 2049.941 0.15065100 19(1) 9(1) 2060.543 2011.425 0.05464139 19(1) 10(1) 2034.773 1980.522 0.00547264 19(1) 11(1) 1959.289 1911.594 0.19092509 19(1) 12(1) 1884.104 1836.884 0.00192310 19(1) 13(1) 1831.978 1794.305 0.12165377 19(1) 14(1) 1723.425 1676.439 0.11771421 19(1) 15(1) 1713.819 1671.702 0.04740985 19(1) 16(1) 1594.258 1563.978 0.03765728 19(1) 17(1) 1550.816 1508.563 0.10532227 19(1) 18(1) 1406.997 1379.110 11.99239524 20(1) 1(1) 4258.044 4069.580 0.02006729 20(1) 2(1) 3583.725 3438.286 0.15719496 20(1) 3(1) 3536.130 3398.645 0.14171308 20(1) 4(1) 3524.263 3394.232 0.06651830 20(1) 5(1) 3470.136 3337.608 0.07372835 20(1) 6(1) 3141.178 3003.694 0.01428965 20(1) 7(1) 1964.893 1920.244 0.05918359 20(1) 8(1) 1923.424 1879.865 0.23452575 20(1) 9(1) 1880.372 1838.974 0.16015367 20(1) 10(1) 1854.601 1810.706 0.07663078 20(1) 11(1) 1779.117 1743.314 0.19036479 20(1) 12(1) 1703.932 1668.382 0.08483588 20(1) 13(1) 1651.807 1623.815 0.03831065 20(1) 14(1) 1543.253 1504.577 0.05865670 20(1) 15(1) 1533.648 1501.744 0.11226920 20(1) 16(1) 1414.086 1396.117 16.10479482 20(1) 17(1) 1370.645 1339.694 0.85307694 20(1) 18(1) 1226.825 1214.007 0.10564536 20(1) 19(1) 1116.752 1096.714 0.86166234 21(1) 1(1) 4180.120 3992.840 2.63950347 21(1) 2(1) 3505.801 3330.856 0.01215238 21(1) 3(1) 3458.206 3288.824 0.14819581 21(1) 4(1) 3446.338 3286.357 0.00236731 21(1) 5(1) 3392.212 3240.527 0.04154424 21(1) 6(1) 3063.253 2896.332 0.16948132 21(1) 7(1) 1886.969 1815.003 0.03258422 21(1) 8(1) 1845.500 1774.889 0.03550494 21(1) 9(1) 1802.447 1729.683 0.24862790 21(1) 10(1) 1776.677 1705.529 0.88065595 21(1) 11(1) 1701.193 1641.449 0.18198124 21(1) 12(1) 1626.008 1569.738 0.03770689 21(1) 13(1) 1573.883 1522.755 2.03100002 21(1) 14(1) 1465.329 1400.572 0.34524959 21(1) 15(1) 1455.724 1397.802 6.99612186 21(1) 16(1) 1336.162 1295.638 2.41397243 21(1) 17(1) 1292.720 1238.441 0.59134692 21(1) 18(1) 1148.901 1099.801 2.37277446 21(1) 19(1) 1038.828 991.252 0.63653905 21(1) 20(1) 858.656 815.154 9.00964992 22(1) 1(1) 4060.811 3870.767 0.07791109 22(1) 2(1) 3386.492 3241.180 0.06762310 22(1) 3(1) 3338.896 3201.032 0.17504352 22(1) 4(1) 3327.029 3197.116 0.11945595 22(1) 5(1) 3272.903 3138.540 0.08075627 22(1) 6(1) 2943.944 2805.722 0.00621950 22(1) 7(1) 1767.660 1723.701 0.03138266 22(1) 8(1) 1726.191 1682.856 0.05149550 22(1) 9(1) 1683.138 1642.639 0.05193171 22(1) 10(1) 1657.368 1612.206 0.13164070 22(1) 11(1) 1581.884 1544.996 0.29111085 22(1) 12(1) 1506.699 1471.392 0.04057615 22(1) 13(1) 1454.574 1426.766 0.07424179 22(1) 14(1) 1346.020 1308.855 0.33772987 22(1) 15(1) 1336.415 1304.572 0.39535477 22(1) 16(1) 1216.853 1196.677 1.35352662 22(1) 17(1) 1173.411 1140.189 0.05842438 22(1) 18(1) 1029.592 1015.519 1.13464693 22(1) 19(1) 919.518 900.417 0.76134214 22(1) 20(1) 739.347 731.059 0.10789555 22(1) 21(1) 661.423 625.098 3.93677204 23(1) 1(1) 3954.873 3545.792 0.61408829 23(1) 2(1) 3280.554 2933.343 0.21174890 23(1) 3(1) 3232.959 2888.704 0.02277379 23(1) 4(1) 3221.092 2886.163 0.02198464 23(1) 5(1) 3166.965 2819.792 0.09861469 23(1) 6(1) 2838.007 2480.323 0.05749854 23(1) 7(1) 1661.722 1413.401 0.00656520 23(1) 8(1) 1620.253 1372.718 0.15674229 23(1) 9(1) 1577.201 1332.783 0.61763567 23(1) 10(1) 1551.430 1296.328 0.44870423 23(1) 11(1) 1475.946 1230.316 0.15809736 23(1) 12(1) 1400.761 1151.443 1.20876143 23(1) 13(1) 1348.636 1118.052 0.05420337 23(1) 14(1) 1240.082 992.643 0.15750525 23(1) 15(1) 1230.477 997.853 0.61834316 23(1) 16(1) 1110.915 881.375 0.05532947 23(1) 17(1) 1067.474 819.986 0.46913065 23(1) 18(1) 923.654 720.234 1.70501350 23(1) 19(1) 813.581 587.598 0.08585838 23(1) 20(1) 633.409 416.600 1.79754995 23(1) 21(1) 555.485 328.598 24.07860178 23(1) 22(1) 436.176 211.317 1.13898252 24(1) 1(1) 3918.168 3654.022 1.45338442 24(1) 2(1) 3243.848 3028.573 0.06998999 24(1) 3(1) 3196.253 2987.603 0.01982697 24(1) 4(1) 3184.386 2983.867 0.08056236 24(1) 5(1) 3130.260 2925.619 0.38518257 24(1) 6(1) 2801.301 2586.320 0.09641092 24(1) 7(1) 1625.017 1510.133 0.05614458 24(1) 8(1) 1583.548 1469.991 0.01611655 24(1) 9(1) 1540.495 1430.360 0.24677733 24(1) 10(1) 1514.725 1399.225 1.24686500 24(1) 11(1) 1439.241 1332.474 1.84651339 24(1) 12(1) 1364.056 1258.490 0.03786115 24(1) 13(1) 1311.930 1213.143 0.55473943 24(1) 14(1) 1203.377 1094.731 1.21345830 24(1) 15(1) 1193.771 1089.876 0.67085289 24(1) 16(1) 1074.210 986.339 16.07465829 24(1) 17(1) 1030.768 927.911 2.12700463 24(1) 18(1) 886.949 801.660 0.21510668 24(1) 19(1) 776.875 687.377 0.53409540 24(1) 20(1) 596.704 514.055 3.70137861 24(1) 21(1) 518.779 409.381 83.88399089 24(1) 22(1) 399.470 312.986 33.02181565 24(1) 23(1) 293.533 -95.523 200.11533178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000726 RMS 0.000000150 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00151 0.00299 0.00723 0.04130 0.04368 Eigenvalues --- 0.04850 0.05803 0.08833 0.09963 0.11087 Eigenvalues --- 0.13250 0.16251 0.16810 0.20404 0.21846 Eigenvalues --- 0.24163 0.26420 0.28935 0.31649 0.32881 Eigenvalues --- 0.33567 0.34150 0.37534 0.51815 Angle between quadratic step and forces= 69.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 -0.00000 0.00000 -0.00000 -0.00000 2.87843 R2 2.68163 -0.00000 0.00000 -0.00000 -0.00000 2.68163 R3 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R4 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R5 3.48715 -0.00000 0.00000 -0.00000 -0.00000 3.48715 R6 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R7 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R8 2.53805 -0.00000 0.00000 -0.00000 -0.00000 2.53805 R9 1.82462 0.00000 0.00000 0.00000 0.00000 1.82463 A1 1.97467 0.00000 0.00000 0.00000 0.00000 1.97467 A2 1.91732 -0.00000 0.00000 -0.00000 -0.00000 1.91732 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.93402 -0.00000 0.00000 -0.00000 -0.00000 1.93402 A5 1.84774 -0.00000 0.00000 -0.00000 -0.00000 1.84774 A6 1.88367 0.00000 0.00000 0.00000 0.00000 1.88367 A7 1.97930 0.00000 0.00000 0.00000 0.00000 1.97930 A8 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A9 1.94158 -0.00000 0.00000 -0.00000 -0.00000 1.94158 A10 1.84047 -0.00000 0.00000 -0.00000 -0.00000 1.84047 A11 1.89057 -0.00000 0.00000 -0.00000 -0.00000 1.89057 A12 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A13 1.69411 0.00000 0.00000 0.00000 0.00000 1.69411 A14 1.87763 -0.00000 0.00000 -0.00000 -0.00000 1.87763 D1 1.06472 -0.00000 0.00000 0.00000 0.00000 1.06472 D2 3.12119 0.00000 0.00000 0.00000 0.00000 3.12119 D3 -1.07151 0.00000 0.00000 0.00000 0.00000 -1.07151 D4 -1.10664 -0.00000 0.00000 0.00000 0.00000 -1.10664 D5 0.94983 0.00000 0.00000 0.00000 0.00000 0.94983 D6 3.04031 0.00000 0.00000 0.00000 0.00000 3.04031 D7 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11567 D8 -1.11104 0.00000 0.00000 0.00000 0.00000 -1.11104 D9 0.97944 0.00000 0.00000 0.00000 0.00000 0.97944 D10 -1.16848 0.00000 0.00000 -0.00000 -0.00000 -1.16848 D11 0.99376 -0.00000 0.00000 -0.00000 -0.00000 0.99376 D12 3.03172 -0.00000 0.00000 -0.00000 -0.00000 3.03172 D13 -1.50713 0.00000 0.00000 0.00000 0.00000 -1.50713 D14 2.67371 -0.00000 0.00000 0.00000 0.00000 2.67372 D15 0.65715 0.00000 0.00000 0.00000 0.00000 0.65716 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.281857D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4191 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8453 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3431 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9655 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8544 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.0285 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.8109 -DE/DX = 0.0 ! ! A5 A(7,1,10) 105.8676 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.9262 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4055 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A9 A(1,2,6) 111.2444 -DE/DX = 0.0 ! ! A10 A(3,2,5) 105.4514 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.3216 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.1044 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0653 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.5803 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 61.0042 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 178.8311 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -61.3933 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -63.4057 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 54.4213 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 174.1969 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 178.515 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -63.658 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 56.1175 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -66.9489 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 56.9383 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) 173.7047 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -86.3522 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 153.1926 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 37.652 -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 0.345655D+00 0.878566D+00 0.293058D+01 x 0.100702D+00 0.255960D+00 0.853791D+00 y 0.330590D+00 0.840277D+00 0.280286D+01 z 0.678931D-02 0.172567D-01 0.575621D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511964D+02 0.758652D+01 0.844115D+01 aniso 0.132473D+02 0.196305D+01 0.218419D+01 xx 0.581072D+02 0.861060D+01 0.958058D+01 yx -0.347007D+01 -0.514211D+00 -0.572137D+00 yy 0.509332D+02 0.754752D+01 0.839774D+01 zx 0.411528D+00 0.609822D-01 0.678519D-01 zy 0.526589D+00 0.780324D-01 0.868227D-01 zz 0.445489D+02 0.660146D+01 0.734511D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 6 1.77137916 -1.66890484 1.53698545 16 4.99895202 -1.83814136 0.22765052 1 4.57736766 -3.74200462 -1.39692518 1 1.98974117 -0.90316357 3.44007560 1 1.03748938 -3.58515166 1.69886339 8 -0.33392487 -0.85676210 -2.51904724 1 1.26192593 -0.66479819 -3.38256458 1 0.67700598 1.95800579 0.02794950 1 -1.87663983 -0.03619609 0.86229102 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345655D+00 0.878566D+00 0.293058D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345655D+00 0.878566D+00 0.293058D+01 Dipole polarizability, Alpha (dipole orientation). 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THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 7 hours 11 minutes 31.9 seconds. Elapsed time: 0 days 0 hours 28 minutes 5.8 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 11 07:21:58 2025. -----Kestrel cluster job statistics----- Time info: real 28m17.527s user 431m10.908s sys 1m43.340s Disk space usage: 272K /scratch/44375