Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105287/Gau-465385.inp" -scrdir="/scratch/webmo-1704971/105287/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465386. 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). 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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 8-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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=-5/1,2,3; 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; 1/18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C6H10O cyclohexanone -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 O 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51845 B2 1.51845 B3 1.53405 B4 1.53564 B5 1.53405 B6 1.11677 B7 1.11631 B8 1.11609 B9 1.11674 B10 1.11631 B11 1.11677 B12 1.11513 B13 1.11579 B14 1.21011 B15 1.11513 B16 1.11579 A1 115.87683 A2 111.25261 A3 111.18254 A4 111.25261 A5 109.84669 A6 109.30368 A7 109.5864 A8 109.81698 A9 109.30368 A10 109.84669 A11 107.56944 A12 109.99678 A13 122.02668 A14 107.56944 A15 109.99678 D1 49.41155 D2 -52.44742 D3 -49.41155 D4 174.44822 D5 -68.31258 D6 63.37627 D7 -179.21327 D8 68.31258 D9 -174.44822 D10 -71.11248 D11 171.98298 D12 133.56988 D13 71.11248 D14 -171.98298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5185 estimate D2E/DX2 ! ! R2 R(1,6) 1.534 estimate D2E/DX2 ! ! R3 R(1,16) 1.1151 estimate D2E/DX2 ! ! R4 R(1,17) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.5185 estimate D2E/DX2 ! ! R6 R(2,15) 1.2101 estimate D2E/DX2 ! ! R7 R(3,4) 1.534 estimate D2E/DX2 ! ! R8 R(3,13) 1.1151 estimate D2E/DX2 ! ! R9 R(3,14) 1.1158 estimate D2E/DX2 ! ! R10 R(4,5) 1.5356 estimate D2E/DX2 ! ! R11 R(4,11) 1.1163 estimate D2E/DX2 ! ! R12 R(4,12) 1.1168 estimate D2E/DX2 ! ! R13 R(5,6) 1.5356 estimate D2E/DX2 ! ! R14 R(5,9) 1.1161 estimate D2E/DX2 ! ! R15 R(5,10) 1.1167 estimate D2E/DX2 ! ! R16 R(6,7) 1.1168 estimate D2E/DX2 ! ! R17 R(6,8) 1.1163 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.2526 estimate D2E/DX2 ! ! A2 A(2,1,16) 107.5694 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9968 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.9901 estimate D2E/DX2 ! ! A5 A(6,1,17) 110.3365 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.5875 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8768 estimate D2E/DX2 ! ! A8 A(1,2,15) 122.0267 estimate D2E/DX2 ! ! A9 A(3,2,15) 122.0267 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2526 estimate D2E/DX2 ! ! A11 A(2,3,13) 107.5694 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.9968 estimate D2E/DX2 ! ! A13 A(4,3,13) 109.9901 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.3365 estimate D2E/DX2 ! ! A15 A(13,3,14) 107.5875 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.1825 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.3037 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.8467 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.3068 estimate D2E/DX2 ! ! A20 A(5,4,12) 110.0049 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.1027 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.8372 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.5864 estimate D2E/DX2 ! ! A24 A(4,5,10) 109.817 estimate D2E/DX2 ! ! A25 A(6,5,9) 109.5864 estimate D2E/DX2 ! ! A26 A(6,5,10) 109.817 estimate D2E/DX2 ! ! A27 A(9,5,10) 107.121 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.1825 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.8467 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.3037 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.0049 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.3068 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.1027 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -49.4116 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 133.5699 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 71.1125 estimate D2E/DX2 ! ! D4 D(16,1,2,15) -105.9061 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -171.983 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 10.9985 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 52.4474 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 174.4482 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -68.3126 estimate D2E/DX2 ! ! D10 D(16,1,6,5) -66.6396 estimate D2E/DX2 ! ! D11 D(16,1,6,7) 55.3612 estimate D2E/DX2 ! ! D12 D(16,1,6,8) 172.6004 estimate D2E/DX2 ! ! D13 D(17,1,6,5) 174.8228 estimate D2E/DX2 ! ! D14 D(17,1,6,7) -63.1764 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 54.0628 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 49.4116 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -71.1125 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 171.983 estimate D2E/DX2 ! ! D19 D(15,2,3,4) -133.5699 estimate D2E/DX2 ! ! D20 D(15,2,3,13) 105.9061 estimate D2E/DX2 ! ! D21 D(15,2,3,14) -10.9985 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -52.4474 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 68.3126 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -174.4482 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 66.6396 estimate D2E/DX2 ! ! D26 D(13,3,4,11) -172.6004 estimate D2E/DX2 ! ! D27 D(13,3,4,12) -55.3612 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -174.8228 estimate D2E/DX2 ! ! D29 D(14,3,4,11) -54.0628 estimate D2E/DX2 ! ! D30 D(14,3,4,12) 63.1764 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 57.6977 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -63.3763 estimate D2E/DX2 ! ! D33 D(3,4,5,10) 179.2133 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -63.0605 estimate D2E/DX2 ! ! D35 D(11,4,5,9) 175.8656 estimate D2E/DX2 ! ! D36 D(11,4,5,10) 58.4551 estimate D2E/DX2 ! ! D37 D(12,4,5,6) 179.6066 estimate D2E/DX2 ! ! D38 D(12,4,5,9) 58.5326 estimate D2E/DX2 ! ! D39 D(12,4,5,10) -58.8779 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -57.6977 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -179.6066 estimate D2E/DX2 ! ! D42 D(4,5,6,8) 63.0605 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 63.3763 estimate D2E/DX2 ! ! D44 D(9,5,6,7) -58.5326 estimate D2E/DX2 ! ! D45 D(9,5,6,8) -175.8656 estimate D2E/DX2 ! ! D46 D(10,5,6,1) -179.2133 estimate D2E/DX2 ! ! D47 D(10,5,6,7) 58.8779 estimate D2E/DX2 ! ! D48 D(10,5,6,8) -58.4551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 102 maximum allowed number of steps= 102. 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 0.000000 0.000000 1.518455 3 6 0 1.366206 0.000000 2.181166 4 6 0 2.272492 1.085733 1.586915 5 6 0 2.334562 0.980113 0.056167 6 6 0 0.930206 1.085733 -0.556063 7 1 0 0.990715 1.000161 -1.667909 8 1 0 0.502355 2.091027 -0.326972 9 1 0 2.796610 0.006246 -0.233243 10 1 0 2.987674 1.788321 -0.352919 11 1 0 1.879640 2.091027 1.871883 12 1 0 3.299266 1.000161 2.017725 13 1 0 1.819265 -1.005867 2.018442 14 1 0 1.256370 0.146235 3.281868 15 8 0 -1.024545 -0.053361 2.160194 16 1 0 0.344140 -1.005867 -0.336614 17 1 0 -1.038276 0.146235 -0.381565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518455 0.000000 3 C 2.573714 1.518455 0.000000 4 C 2.976799 2.519468 1.534048 0.000000 5 C 2.532579 2.923882 2.532579 1.535643 0.000000 6 C 1.534048 2.519468 2.976799 2.528653 1.535643 7 H 2.182603 3.483497 3.994583 3.499164 2.186038 8 H 2.175239 2.833788 3.377779 2.794095 2.176674 9 H 2.806326 3.299926 2.806326 2.180130 1.116092 10 H 3.499834 3.953015 3.499834 2.183592 1.116739 11 H 3.377779 2.833788 2.175239 1.116314 2.176675 12 H 3.994583 3.483497 2.182603 1.116775 2.186038 13 H 2.897517 2.138102 1.115128 2.183213 2.839044 14 H 3.517174 2.170133 1.115793 2.188156 3.501857 15 O 2.391439 1.210111 2.391439 3.535058 4.096169 16 H 1.115128 2.138102 2.897517 3.434136 2.839044 17 H 1.115793 2.170133 3.517174 3.964688 3.501857 6 7 8 9 10 6 C 0.000000 7 H 1.116775 0.000000 8 H 1.116314 1.796273 0.000000 9 H 2.180130 2.511451 3.101404 0.000000 10 H 2.183592 2.517586 2.503820 1.796279 0.000000 11 H 2.794095 3.809239 2.594587 3.101404 2.503820 12 H 3.499164 4.348943 3.809239 2.511451 2.517586 13 H 3.434136 4.277830 4.101948 2.655120 3.846559 14 H 3.964688 5.029916 4.168271 3.840306 4.348050 15 O 3.535058 4.452590 3.621577 4.509249 5.079905 16 H 2.183213 2.492900 3.100948 2.655120 3.846559 17 H 2.188156 2.549642 2.481681 3.840306 4.348050 11 12 13 14 15 11 H 0.000000 12 H 1.796273 0.000000 13 H 3.100948 2.492900 0.000000 14 H 2.481681 2.549642 1.800121 0.000000 15 O 3.621577 4.452590 3.002435 2.549621 0.000000 16 H 4.101948 4.277830 2.778900 3.905498 3.002435 17 H 4.168271 5.029916 3.905498 4.322747 2.549621 16 17 16 H 0.000000 17 H 1.800121 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150791 0.496780 1.286857 2 6 0 -0.419752 1.066152 0.000000 3 6 0 0.150791 0.496780 -1.286857 4 6 0 0.150791 -1.037103 -1.264326 5 6 0 0.837796 -1.573481 -0.000000 6 6 0 0.150791 -1.037103 1.264326 7 1 0 0.665299 -1.429662 2.174471 8 1 0 -0.902064 -1.406652 1.297293 9 1 0 1.911628 -1.269267 -0.000000 10 1 0 0.812387 -2.689931 -0.000000 11 1 0 -0.902064 -1.406652 -1.297293 12 1 0 0.665299 -1.429662 -2.174471 13 1 0 1.194235 0.876529 -1.389450 14 1 0 -0.431971 0.871751 -2.161374 15 8 0 -1.237782 1.957890 0.000000 16 1 0 1.194235 0.876529 1.389450 17 1 0 -0.431971 0.871751 2.161374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1827367 2.4987576 1.7420545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.7366642806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.57D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.984796029 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0052 ********************************************************************** 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") (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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 -- -19.11374 -10.25951 -10.18646 -10.18645 -10.18424 Alpha occ. eigenvalues -- -10.18422 -10.18309 -1.04748 -0.84009 -0.76231 Alpha occ. eigenvalues -- -0.73071 -0.63030 -0.59584 -0.53741 -0.48232 Alpha occ. eigenvalues -- -0.46643 -0.45359 -0.44580 -0.42845 -0.41119 Alpha occ. eigenvalues -- -0.39755 -0.36663 -0.36485 -0.33893 -0.33438 Alpha occ. eigenvalues -- -0.33295 -0.24872 Alpha virt. eigenvalues -- -0.03300 0.00328 0.01541 0.01597 0.02329 Alpha virt. eigenvalues -- 0.04206 0.04601 0.05442 0.06049 0.06487 Alpha virt. eigenvalues -- 0.08374 0.08630 0.08855 0.09844 0.10085 Alpha virt. eigenvalues -- 0.10192 0.10790 0.13116 0.13897 0.14070 Alpha virt. eigenvalues -- 0.14938 0.15672 0.15724 0.17106 0.17293 Alpha virt. eigenvalues -- 0.18452 0.19220 0.19945 0.20824 0.21968 Alpha virt. eigenvalues -- 0.22597 0.23341 0.23811 0.25546 0.25761 Alpha virt. eigenvalues -- 0.26943 0.27772 0.28465 0.30000 0.30840 Alpha virt. eigenvalues -- 0.31176 0.32358 0.33046 0.33490 0.37325 Alpha virt. eigenvalues -- 0.39429 0.41322 0.42158 0.43436 0.43935 Alpha virt. eigenvalues -- 0.47218 0.48003 0.49403 0.49500 0.51233 Alpha virt. eigenvalues -- 0.54614 0.55117 0.55870 0.57829 0.59872 Alpha virt. eigenvalues -- 0.60486 0.61265 0.63132 0.63387 0.64697 Alpha virt. eigenvalues -- 0.64945 0.65073 0.67767 0.67779 0.69801 Alpha virt. eigenvalues -- 0.70824 0.71318 0.71597 0.71942 0.75031 Alpha virt. eigenvalues -- 0.78909 0.80785 0.81656 0.85976 0.86767 Alpha virt. eigenvalues -- 0.88739 0.91593 0.92887 0.96217 0.98097 Alpha virt. eigenvalues -- 0.99288 1.05720 1.07282 1.08533 1.11665 Alpha virt. eigenvalues -- 1.14917 1.16293 1.19059 1.19107 1.22877 Alpha virt. eigenvalues -- 1.22944 1.25351 1.25620 1.26346 1.27906 Alpha virt. eigenvalues -- 1.30273 1.31300 1.31572 1.34393 1.34496 Alpha virt. eigenvalues -- 1.36145 1.36770 1.37690 1.42083 1.47163 Alpha virt. eigenvalues -- 1.47795 1.51372 1.53336 1.65985 1.71138 Alpha virt. eigenvalues -- 1.72503 1.74044 1.74479 1.75474 1.76917 Alpha virt. eigenvalues -- 1.81558 1.87342 1.91333 1.92540 1.95309 Alpha virt. eigenvalues -- 1.97777 2.00067 2.04074 2.10430 2.13765 Alpha virt. eigenvalues -- 2.15911 2.17398 2.17763 2.23819 2.26880 Alpha virt. eigenvalues -- 2.27897 2.28312 2.29119 2.30147 2.31359 Alpha virt. eigenvalues -- 2.31961 2.44774 2.44790 2.47525 2.50952 Alpha virt. eigenvalues -- 2.53433 2.54069 2.56728 2.65169 2.69895 Alpha virt. eigenvalues -- 2.72052 2.72518 2.73591 2.79779 2.80943 Alpha virt. eigenvalues -- 2.81597 2.82211 2.85220 2.91701 2.93465 Alpha virt. eigenvalues -- 2.94006 2.96387 3.01862 3.21295 3.25214 Alpha virt. eigenvalues -- 3.27050 3.27535 3.31261 3.32934 3.33293 Alpha virt. eigenvalues -- 3.38665 3.42197 3.43976 3.44440 3.47413 Alpha virt. eigenvalues -- 3.49846 3.50622 3.52129 3.53620 3.56503 Alpha virt. eigenvalues -- 3.57947 3.59957 3.61419 3.65264 3.65361 Alpha virt. eigenvalues -- 3.67715 3.68502 3.69887 3.70763 3.73758 Alpha virt. eigenvalues -- 3.75511 3.82675 3.85848 3.88029 3.97812 Alpha virt. eigenvalues -- 3.98172 4.16569 4.17536 4.18757 4.22499 Alpha virt. eigenvalues -- 4.23508 4.27945 4.35877 4.41436 4.48553 Alpha virt. eigenvalues -- 4.48783 4.54440 5.10624 5.33930 6.00421 Alpha virt. eigenvalues -- 6.83134 6.85067 7.07202 7.23467 7.24656 Alpha virt. eigenvalues -- 23.80227 23.92712 23.93970 23.99519 24.01854 Alpha virt. eigenvalues -- 24.03131 50.03590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147151 0.258192 -0.054565 0.025970 -0.072647 0.235718 2 C 0.258192 4.877852 0.258192 -0.048291 0.071765 -0.048291 3 C -0.054565 0.258192 5.147151 0.235718 -0.072647 0.025970 4 C 0.025970 -0.048291 0.235718 5.171115 0.145205 0.004003 5 C -0.072647 0.071765 -0.072647 0.145205 5.277272 0.145205 6 C 0.235718 -0.048291 0.025970 0.004003 0.145205 5.171115 7 H -0.025335 0.005237 -0.010784 0.017062 -0.036014 0.401750 8 H -0.060811 -0.004472 0.015445 -0.014133 -0.040451 0.442397 9 H -0.000804 0.004856 -0.000804 -0.066928 0.469794 -0.066928 10 H 0.012594 -0.010190 0.012594 -0.025904 0.392538 -0.025904 11 H 0.015445 -0.004472 -0.060811 0.442397 -0.040451 -0.014133 12 H -0.010784 0.005237 -0.025335 0.401750 -0.036014 0.017062 13 H 0.012457 -0.052222 0.432628 -0.063100 0.002136 0.002334 14 H -0.009523 -0.038669 0.430875 -0.029307 0.011050 -0.005278 15 O -0.067279 0.453421 -0.067279 -0.026263 0.004163 -0.026263 16 H 0.432628 -0.052222 0.012457 0.002334 0.002136 -0.063100 17 H 0.430875 -0.038669 -0.009523 -0.005278 0.011050 -0.029307 7 8 9 10 11 12 1 C -0.025335 -0.060811 -0.000804 0.012594 0.015445 -0.010784 2 C 0.005237 -0.004472 0.004856 -0.010190 -0.004472 0.005237 3 C -0.010784 0.015445 -0.000804 0.012594 -0.060811 -0.025335 4 C 0.017062 -0.014133 -0.066928 -0.025904 0.442397 0.401750 5 C -0.036014 -0.040451 0.469794 0.392538 -0.040451 -0.036014 6 C 0.401750 0.442397 -0.066928 -0.025904 -0.014133 0.017062 7 H 0.600199 -0.036137 -0.005788 -0.004938 0.000021 -0.000457 8 H -0.036137 0.582004 0.006885 -0.006821 0.000296 0.000021 9 H -0.005788 0.006885 0.591295 -0.037198 0.006885 -0.005788 10 H -0.004938 -0.006821 -0.037198 0.596968 -0.006821 -0.004938 11 H 0.000021 0.000296 0.006885 -0.006821 0.582004 -0.036137 12 H -0.000457 0.000021 -0.005788 -0.004938 -0.036137 0.600199 13 H 0.000047 -0.000391 0.000360 -0.000093 0.007084 -0.008674 14 H 0.000106 -0.000026 0.000010 -0.000302 -0.005942 -0.004440 15 O -0.000767 0.000797 -0.000474 0.000185 0.000797 -0.000767 16 H -0.008674 0.007084 0.000360 -0.000093 -0.000391 0.000047 17 H -0.004440 -0.005942 0.000010 -0.000302 -0.000026 0.000106 13 14 15 16 17 1 C 0.012457 -0.009523 -0.067279 0.432628 0.430875 2 C -0.052222 -0.038669 0.453421 -0.052222 -0.038669 3 C 0.432628 0.430875 -0.067279 0.012457 -0.009523 4 C -0.063100 -0.029307 -0.026263 0.002334 -0.005278 5 C 0.002136 0.011050 0.004163 0.002136 0.011050 6 C 0.002334 -0.005278 -0.026263 -0.063100 -0.029307 7 H 0.000047 0.000106 -0.000767 -0.008674 -0.004440 8 H -0.000391 -0.000026 0.000797 0.007084 -0.005942 9 H 0.000360 0.000010 -0.000474 0.000360 0.000010 10 H -0.000093 -0.000302 0.000185 -0.000093 -0.000302 11 H 0.007084 -0.005942 0.000797 -0.000391 -0.000026 12 H -0.008674 -0.004440 -0.000767 0.000047 0.000106 13 H 0.574237 -0.031932 0.000651 -0.002562 -0.000009 14 H -0.031932 0.552092 -0.000764 -0.000009 -0.000171 15 O 0.000651 -0.000764 8.165109 0.000651 -0.000764 16 H -0.002562 -0.000009 0.000651 0.574237 -0.031932 17 H -0.000009 -0.000171 -0.000764 -0.031932 0.552092 Mulliken charges: 1 1 C -0.269282 2 C 0.362745 3 C -0.269282 4 C -0.166352 5 C -0.234092 6 C -0.166352 7 H 0.108912 8 H 0.114255 9 H 0.104257 10 H 0.108623 11 H 0.114255 12 H 0.108912 13 H 0.127048 14 H 0.132230 15 O -0.435155 16 H 0.127048 17 H 0.132230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010003 2 C 0.362745 3 C -0.010003 4 C 0.056814 5 C -0.021212 6 C 0.056814 15 O -0.435155 Electronic spatial extent (au): = 750.4771 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1732 Y= -2.5722 Z= 0.0000 Tot= 3.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0773 YY= -50.0714 ZZ= -42.1428 XY= 5.2620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0199 YY= -3.9743 ZZ= 3.9544 XY= 5.2620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0722 YYY= -9.3895 ZZZ= 0.0000 XYY= 9.2879 XXY= -4.0976 XXZ= 0.0000 XZZ= -0.9314 YZZ= 2.6936 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.4926 YYYY= -494.3355 ZZZZ= -361.5834 XXXY= 89.7637 XXXZ= 0.0000 YYYX= 100.3090 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -121.3319 XXZZ= -89.5613 YYZZ= -140.4015 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 24.0136 N-N= 3.087366642806D+02 E-N=-1.338667983851D+03 KE= 3.083733509106D+02 Symmetry A' KE= 2.221138428611D+02 Symmetry A" KE= 8.625950804945D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010789997 -0.001716918 -0.009529982 2 6 -0.003143828 -0.009422582 0.001969184 3 6 0.003865288 -0.001716918 0.013867377 4 6 0.012168802 0.006337067 0.001812065 5 6 0.009311670 0.004763785 -0.005832503 6 6 0.003680551 0.006337067 -0.011739543 7 1 -0.001912065 0.002182211 0.013701174 8 1 0.004600676 -0.011133575 -0.003367864 9 1 -0.004293809 0.010552824 0.002689492 10 1 -0.007251133 -0.010766672 0.004541856 11 1 0.005038093 -0.011133575 -0.002669522 12 1 -0.013161915 0.002182211 -0.004259362 13 1 -0.004028962 0.009742341 0.000931708 14 1 -0.001761278 -0.004247313 -0.014921994 15 8 -0.002382551 0.002545019 0.001492347 16 1 -0.002596682 0.009742341 0.003218363 17 1 0.012657142 -0.004247313 0.008097207 ------------------------------------------------------------------- Cartesian Forces: Max 0.014921994 RMS 0.007418563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015103493 RMS 0.004371307 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00514 0.00525 0.00551 0.00844 0.02196 Eigenvalues --- 0.02631 0.03976 0.04153 0.04327 0.04839 Eigenvalues --- 0.04959 0.05531 0.05851 0.06047 0.06825 Eigenvalues --- 0.07989 0.08048 0.08052 0.08356 0.09179 Eigenvalues --- 0.09190 0.09517 0.12023 0.12403 0.16244 Eigenvalues --- 0.16631 0.22561 0.24949 0.27682 0.27988 Eigenvalues --- 0.28223 0.29053 0.30052 0.30135 0.31893 Eigenvalues --- 0.31893 0.31897 0.31941 0.31941 0.31963 Eigenvalues --- 0.31994 0.31994 0.32063 0.32063 0.99902 RFO step: Lambda=-6.95328898D-03 EMin= 5.14432917D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01929431 RMS(Int)= 0.00048677 Iteration 2 RMS(Cart)= 0.00041131 RMS(Int)= 0.00033038 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033038 ClnCor: largest displacement from symmetrization is 1.63D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86946 0.00021 0.00000 0.00161 0.00176 2.87123 R2 2.89893 0.00318 0.00000 0.01067 0.01067 2.90960 R3 2.10729 -0.01056 0.00000 -0.03224 -0.03224 2.07505 R4 2.10854 -0.01510 0.00000 -0.04620 -0.04620 2.06234 R5 2.86946 0.00021 0.00000 0.00161 0.00176 2.87123 R6 2.28678 0.00270 0.00000 0.00268 0.00268 2.28946 R7 2.89893 0.00318 0.00000 0.01067 0.01067 2.90960 R8 2.10729 -0.01056 0.00000 -0.03224 -0.03224 2.07505 R9 2.10854 -0.01510 0.00000 -0.04620 -0.04620 2.06234 R10 2.90194 -0.00215 0.00000 -0.00823 -0.00838 2.89357 R11 2.10953 -0.01248 0.00000 -0.03824 -0.03824 2.07129 R12 2.11040 -0.01391 0.00000 -0.04269 -0.04269 2.06771 R13 2.90194 -0.00215 0.00000 -0.00823 -0.00838 2.89357 R14 2.10911 -0.01168 0.00000 -0.03577 -0.03577 2.07334 R15 2.11033 -0.01370 0.00000 -0.04202 -0.04202 2.06831 R16 2.11040 -0.01391 0.00000 -0.04269 -0.04269 2.06771 R17 2.10953 -0.01248 0.00000 -0.03824 -0.03824 2.07129 A1 1.94172 0.00255 0.00000 0.02252 0.02268 1.96441 A2 1.87744 -0.00023 0.00000 -0.01045 -0.01051 1.86694 A3 1.91981 -0.00367 0.00000 -0.02435 -0.02490 1.89491 A4 1.91969 -0.00204 0.00000 -0.01319 -0.01306 1.90663 A5 1.92573 0.00310 0.00000 0.02742 0.02746 1.95319 A6 1.87776 0.00009 0.00000 -0.00398 -0.00410 1.87365 A7 2.02243 -0.00346 0.00000 -0.00714 -0.00845 2.01398 A8 2.12977 0.00177 0.00000 0.00606 0.00417 2.13394 A9 2.12977 0.00177 0.00000 0.00606 0.00417 2.13394 A10 1.94172 0.00255 0.00000 0.02252 0.02268 1.96441 A11 1.87744 -0.00023 0.00000 -0.01045 -0.01051 1.86694 A12 1.91981 -0.00367 0.00000 -0.02435 -0.02490 1.89491 A13 1.91969 -0.00204 0.00000 -0.01319 -0.01306 1.90663 A14 1.92573 0.00310 0.00000 0.02742 0.02746 1.95319 A15 1.87776 0.00009 0.00000 -0.00398 -0.00410 1.87365 A16 1.94050 0.00052 0.00000 0.01242 0.01223 1.95273 A17 1.90771 -0.00051 0.00000 -0.00733 -0.00729 1.90042 A18 1.91719 0.00003 0.00000 0.00143 0.00131 1.91849 A19 1.90776 -0.00005 0.00000 -0.00589 -0.00578 1.90198 A20 1.91995 0.00051 0.00000 0.01058 0.01051 1.93046 A21 1.86929 -0.00055 0.00000 -0.01233 -0.01234 1.85696 A22 1.93447 -0.00029 0.00000 -0.00035 -0.00063 1.93385 A23 1.91264 -0.00023 0.00000 -0.00272 -0.00266 1.90998 A24 1.91667 0.00067 0.00000 0.00721 0.00727 1.92394 A25 1.91264 -0.00023 0.00000 -0.00272 -0.00266 1.90998 A26 1.91667 0.00067 0.00000 0.00721 0.00727 1.92394 A27 1.86961 -0.00059 0.00000 -0.00893 -0.00895 1.86066 A28 1.94050 0.00052 0.00000 0.01242 0.01223 1.95273 A29 1.91719 0.00003 0.00000 0.00143 0.00131 1.91849 A30 1.90771 -0.00051 0.00000 -0.00733 -0.00729 1.90042 A31 1.91995 0.00051 0.00000 0.01058 0.01051 1.93046 A32 1.90776 -0.00005 0.00000 -0.00589 -0.00578 1.90198 A33 1.86929 -0.00055 0.00000 -0.01233 -0.01234 1.85696 D1 -0.86239 0.00251 0.00000 0.05074 0.05056 -0.81184 D2 2.33123 0.00057 0.00000 -0.05559 -0.05571 2.27552 D3 1.24115 0.00138 0.00000 0.04132 0.04116 1.28231 D4 -1.84841 -0.00055 0.00000 -0.06501 -0.06510 -1.91351 D5 -3.00167 -0.00062 0.00000 0.01748 0.01769 -2.98398 D6 0.19196 -0.00256 0.00000 -0.08884 -0.08857 0.10339 D7 0.91538 -0.00003 0.00000 -0.02407 -0.02422 0.89116 D8 3.04470 0.00098 0.00000 -0.00142 -0.00157 3.04312 D9 -1.19228 0.00003 0.00000 -0.01982 -0.01994 -1.21222 D10 -1.16308 -0.00004 0.00000 -0.01676 -0.01680 -1.17988 D11 0.96624 0.00097 0.00000 0.00588 0.00584 0.97208 D12 3.01245 0.00002 0.00000 -0.01252 -0.01252 2.99992 D13 3.05123 -0.00080 0.00000 -0.02057 -0.02038 3.03085 D14 -1.10264 0.00021 0.00000 0.00208 0.00226 -1.10037 D15 0.94357 -0.00074 0.00000 -0.01632 -0.01610 0.92747 D16 0.86239 -0.00251 0.00000 -0.05074 -0.05056 0.81184 D17 -1.24115 -0.00138 0.00000 -0.04132 -0.04116 -1.28231 D18 3.00167 0.00062 0.00000 -0.01748 -0.01769 2.98398 D19 -2.33123 -0.00057 0.00000 0.05559 0.05571 -2.27552 D20 1.84841 0.00055 0.00000 0.06501 0.06510 1.91351 D21 -0.19196 0.00256 0.00000 0.08884 0.08857 -0.10339 D22 -0.91538 0.00003 0.00000 0.02407 0.02422 -0.89116 D23 1.19228 -0.00003 0.00000 0.01982 0.01994 1.21222 D24 -3.04470 -0.00098 0.00000 0.00142 0.00157 -3.04312 D25 1.16308 0.00004 0.00000 0.01676 0.01680 1.17988 D26 -3.01245 -0.00002 0.00000 0.01252 0.01252 -2.99992 D27 -0.96624 -0.00097 0.00000 -0.00588 -0.00584 -0.97208 D28 -3.05123 0.00080 0.00000 0.02057 0.02038 -3.03085 D29 -0.94357 0.00074 0.00000 0.01632 0.01610 -0.92747 D30 1.10264 -0.00021 0.00000 -0.00208 -0.00226 1.10037 D31 1.00701 -0.00120 0.00000 -0.02194 -0.02203 0.98498 D32 -1.10612 -0.00057 0.00000 -0.01653 -0.01657 -1.12269 D33 3.12786 -0.00011 0.00000 -0.00831 -0.00838 3.11948 D34 -1.10061 -0.00087 0.00000 -0.01684 -0.01688 -1.11749 D35 3.06943 -0.00024 0.00000 -0.01143 -0.01141 3.05802 D36 1.02023 0.00022 0.00000 -0.00321 -0.00322 1.01702 D37 3.13473 -0.00046 0.00000 -0.00457 -0.00456 3.13016 D38 1.02159 0.00017 0.00000 0.00084 0.00090 1.02249 D39 -1.02761 0.00063 0.00000 0.00906 0.00909 -1.01852 D40 -1.00701 0.00120 0.00000 0.02194 0.02203 -0.98498 D41 -3.13473 0.00046 0.00000 0.00457 0.00456 -3.13016 D42 1.10061 0.00087 0.00000 0.01684 0.01688 1.11749 D43 1.10612 0.00057 0.00000 0.01653 0.01657 1.12269 D44 -1.02159 -0.00017 0.00000 -0.00084 -0.00090 -1.02249 D45 -3.06943 0.00024 0.00000 0.01143 0.01141 -3.05802 D46 -3.12786 0.00011 0.00000 0.00831 0.00838 -3.11948 D47 1.02761 -0.00063 0.00000 -0.00906 -0.00909 1.01852 D48 -1.02023 -0.00022 0.00000 0.00321 0.00322 -1.01702 Item Value Threshold Converged? Maximum Force 0.015103 0.000450 NO RMS Force 0.004371 0.000300 NO Maximum Displacement 0.069212 0.001800 NO RMS Displacement 0.019292 0.001200 NO Predicted change in Energy=-3.711320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000618 0.001224 0.003489 2 6 0 -0.006374 -0.034452 1.522448 3 6 0 1.362797 0.001224 2.180200 4 6 0 2.279178 1.082137 1.578100 5 6 0 2.342865 0.990416 0.050966 6 6 0 0.941055 1.082137 -0.558231 7 1 0 0.989181 1.004637 -1.648606 8 1 0 0.520007 2.069533 -0.336526 9 1 0 2.805162 0.038472 -0.238600 10 1 0 2.982271 1.783317 -0.349535 11 1 0 1.895941 2.069533 1.860171 12 1 0 3.281230 1.004637 2.010680 13 1 0 1.818121 -0.986050 2.026177 14 1 0 1.228630 0.133668 3.255136 15 8 0 -1.033117 -0.032154 2.165563 16 1 0 0.336682 -0.986050 -0.338960 17 1 0 -1.026331 0.133668 -0.344939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519388 0.000000 3 C 2.568457 1.519388 0.000000 4 C 2.974095 2.544331 1.539692 0.000000 5 C 2.544144 2.955425 2.544144 1.531211 0.000000 6 C 1.539692 2.544331 2.974095 2.520810 1.531211 7 H 2.171626 3.482301 3.975699 3.475878 2.172834 8 H 2.159760 2.856504 3.364833 2.781263 2.153475 9 H 2.816451 3.318335 2.816451 2.160161 1.097162 10 H 3.492579 3.967443 3.492579 2.168356 1.094501 11 H 3.364833 2.856504 2.159760 1.096077 2.153475 12 H 3.975699 3.482301 2.171626 1.094185 2.172834 13 H 2.893750 2.118505 1.098068 2.165813 2.843103 14 H 3.478764 2.134411 1.091344 2.194469 3.498892 15 O 2.396191 1.211530 2.396191 3.543735 4.112715 16 H 1.098068 2.118505 2.893750 3.424297 2.843103 17 H 1.091344 2.134411 3.478764 3.940059 3.498892 6 7 8 9 10 6 C 0.000000 7 H 1.094185 0.000000 8 H 1.096077 1.753762 0.000000 9 H 2.160161 2.493868 3.058877 0.000000 10 H 2.168356 2.503265 2.478877 1.757315 0.000000 11 H 2.781263 3.777265 2.592040 3.058877 2.478877 12 H 3.475878 4.317854 3.777265 2.493868 2.503265 13 H 3.424297 4.260752 4.074807 2.674531 3.829967 14 H 3.940059 4.986242 4.141226 3.834151 4.334772 15 O 3.543735 4.439878 3.617974 4.529612 5.073953 16 H 2.165813 2.470580 3.061079 2.674531 3.829967 17 H 2.194469 2.553512 2.477661 3.834151 4.334772 11 12 13 14 15 11 H 0.000000 12 H 1.753762 0.000000 13 H 3.061079 2.470580 0.000000 14 H 2.477661 2.553512 1.763976 0.000000 15 O 3.617974 4.439878 3.009802 2.515982 0.000000 16 H 4.074807 4.260752 2.790795 3.868704 3.009802 17 H 4.141226 4.986242 3.868704 4.247987 2.515982 16 17 16 H 0.000000 17 H 1.763976 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152040 0.496700 1.284228 2 6 0 -0.392105 1.099365 0.000000 3 6 0 0.152040 0.496700 -1.284228 4 6 0 0.152040 -1.042808 -1.260405 5 6 0 0.824417 -1.594074 -0.000000 6 6 0 0.152040 -1.042808 1.260405 7 1 0 0.642249 -1.429580 2.158927 8 1 0 -0.884214 -1.398188 1.296020 9 1 0 1.885262 -1.314127 -0.000000 10 1 0 0.789555 -2.688020 -0.000000 11 1 0 -0.884214 -1.398188 -1.296020 12 1 0 0.642249 -1.429580 -2.158927 13 1 0 1.183376 0.856895 -1.395397 14 1 0 -0.422736 0.890982 -2.123993 15 8 0 -1.244374 1.960435 0.000000 16 1 0 1.183376 0.856895 1.395397 17 1 0 -0.422736 0.890982 2.123993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2184111 2.4796266 1.7365551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.2631984149 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.76D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 0.000000 0.002938 Ang= 0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988048283 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001312036 -0.003233504 -0.001154488 2 6 0.000633872 0.008941928 -0.000397035 3 6 0.000466110 -0.003233504 0.001684346 4 6 0.000274201 0.001367993 -0.000592471 5 6 -0.000222366 -0.001050129 0.000139283 6 6 0.000652738 0.001367993 0.000011869 7 1 -0.000587777 -0.000627208 0.000750100 8 1 -0.000125570 -0.000173684 -0.000266472 9 1 0.000195714 0.000279050 -0.000122588 10 1 -0.000596675 -0.000347456 0.000373736 11 1 0.000184950 -0.000173684 0.000229278 12 1 -0.000931419 -0.000627208 0.000201471 13 1 0.000750290 0.000141351 -0.000142256 14 1 -0.000301342 -0.000081587 -0.000547492 15 8 0.000102783 -0.002610113 -0.000064380 16 1 0.000455447 0.000141351 -0.000612976 17 1 0.000361080 -0.000081587 0.000510075 ------------------------------------------------------------------- Cartesian Forces: Max 0.008941928 RMS 0.001570042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486670 RMS 0.000511362 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-03 DEPred=-3.71D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D-01 7.8531D-01 Trust test= 8.76D-01 RLast= 2.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00541 0.00587 0.00905 0.02137 Eigenvalues --- 0.02675 0.03848 0.03989 0.04357 0.04819 Eigenvalues --- 0.04941 0.05488 0.05777 0.05988 0.06909 Eigenvalues --- 0.08005 0.08123 0.08197 0.08497 0.09425 Eigenvalues --- 0.09510 0.09722 0.12092 0.12253 0.16382 Eigenvalues --- 0.17110 0.22703 0.24943 0.27758 0.27980 Eigenvalues --- 0.28183 0.28582 0.29122 0.30075 0.30155 Eigenvalues --- 0.31893 0.31896 0.31941 0.31947 0.31961 Eigenvalues --- 0.31976 0.31994 0.32063 0.32130 0.99898 RFO step: Lambda=-1.03560355D-03 EMin= 5.00972767D-03 Quartic linear search produced a step of -0.07131. Iteration 1 RMS(Cart)= 0.02070721 RMS(Int)= 0.00110943 Iteration 2 RMS(Cart)= 0.00087833 RMS(Int)= 0.00075829 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00075829 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87123 0.00017 -0.00013 -0.00228 -0.00197 2.86926 R2 2.90960 -0.00047 -0.00076 0.00160 0.00083 2.91043 R3 2.07505 0.00020 0.00230 -0.00858 -0.00628 2.06877 R4 2.06234 -0.00051 0.00329 -0.01464 -0.01134 2.05100 R5 2.87123 0.00017 -0.00013 -0.00228 -0.00197 2.86926 R6 2.28946 -0.00013 -0.00019 0.00064 0.00045 2.28991 R7 2.90960 -0.00047 -0.00076 0.00160 0.00083 2.91043 R8 2.07505 0.00020 0.00230 -0.00858 -0.00628 2.06877 R9 2.06234 -0.00051 0.00329 -0.01464 -0.01134 2.05100 R10 2.89357 0.00013 0.00060 0.00145 0.00162 2.89519 R11 2.07129 -0.00016 0.00273 -0.01135 -0.00863 2.06266 R12 2.06771 -0.00073 0.00304 -0.01428 -0.01123 2.05648 R13 2.89357 0.00013 0.00060 0.00145 0.00162 2.89519 R14 2.07334 -0.00013 0.00255 -0.01055 -0.00800 2.06534 R15 2.06831 -0.00074 0.00300 -0.01411 -0.01112 2.05719 R16 2.06771 -0.00073 0.00304 -0.01428 -0.01123 2.05648 R17 2.07129 -0.00016 0.00273 -0.01135 -0.00863 2.06266 A1 1.96441 -0.00103 -0.00162 -0.01155 -0.01259 1.95182 A2 1.86694 0.00078 0.00075 0.00564 0.00634 1.87327 A3 1.89491 0.00009 0.00178 -0.00586 -0.00437 1.89054 A4 1.90663 -0.00025 0.00093 -0.00673 -0.00597 1.90066 A5 1.95319 0.00047 -0.00196 0.01556 0.01343 1.96662 A6 1.87365 -0.00002 0.00029 0.00321 0.00359 1.87724 A7 2.01398 0.00105 0.00060 -0.00671 -0.00860 2.00538 A8 2.13394 -0.00047 -0.00030 0.00724 0.00212 2.13606 A9 2.13394 -0.00047 -0.00030 0.00724 0.00212 2.13606 A10 1.96441 -0.00103 -0.00162 -0.01155 -0.01259 1.95182 A11 1.86694 0.00078 0.00075 0.00564 0.00634 1.87327 A12 1.89491 0.00009 0.00178 -0.00586 -0.00437 1.89054 A13 1.90663 -0.00025 0.00093 -0.00673 -0.00597 1.90066 A14 1.95319 0.00047 -0.00196 0.01556 0.01343 1.96662 A15 1.87365 -0.00002 0.00029 0.00321 0.00359 1.87724 A16 1.95273 -0.00017 -0.00087 0.00052 -0.00071 1.95202 A17 1.90042 0.00016 0.00052 -0.00032 0.00019 1.90061 A18 1.91849 -0.00065 -0.00009 -0.00684 -0.00669 1.91180 A19 1.90198 0.00010 0.00041 0.00412 0.00480 1.90679 A20 1.93046 0.00056 -0.00075 0.00466 0.00384 1.93430 A21 1.85696 0.00002 0.00088 -0.00223 -0.00143 1.85552 A22 1.93385 0.00044 0.00004 0.01091 0.01075 1.94460 A23 1.90998 0.00001 0.00019 -0.00235 -0.00221 1.90777 A24 1.92394 -0.00027 -0.00052 -0.00099 -0.00136 1.92258 A25 1.90998 0.00001 0.00019 -0.00235 -0.00221 1.90777 A26 1.92394 -0.00027 -0.00052 -0.00099 -0.00136 1.92258 A27 1.86066 0.00005 0.00064 -0.00492 -0.00432 1.85634 A28 1.95273 -0.00017 -0.00087 0.00052 -0.00071 1.95202 A29 1.91849 -0.00065 -0.00009 -0.00684 -0.00669 1.91180 A30 1.90042 0.00016 0.00052 -0.00032 0.00019 1.90061 A31 1.93046 0.00056 -0.00075 0.00466 0.00384 1.93430 A32 1.90198 0.00010 0.00041 0.00412 0.00480 1.90679 A33 1.85696 0.00002 0.00088 -0.00223 -0.00143 1.85552 D1 -0.81184 -0.00109 -0.00361 -0.05324 -0.05676 -0.86860 D2 2.27552 0.00097 0.00397 0.10554 0.10940 2.38492 D3 1.28231 -0.00149 -0.00294 -0.06469 -0.06741 1.21490 D4 -1.91351 0.00057 0.00464 0.09410 0.09875 -1.81476 D5 -2.98398 -0.00105 -0.00126 -0.06094 -0.06213 -3.04611 D6 0.10339 0.00100 0.00632 0.09784 0.10403 0.20742 D7 0.89116 0.00006 0.00173 0.01115 0.01330 0.90446 D8 3.04312 0.00019 0.00011 0.01258 0.01294 3.05606 D9 -1.21222 -0.00006 0.00142 0.00588 0.00761 -1.20460 D10 -1.17988 -0.00011 0.00120 0.01578 0.01707 -1.16281 D11 0.97208 0.00002 -0.00042 0.01721 0.01671 0.98879 D12 2.99992 -0.00023 0.00089 0.01051 0.01138 3.01131 D13 3.03085 -0.00022 0.00145 0.00654 0.00818 3.03903 D14 -1.10037 -0.00009 -0.00016 0.00797 0.00782 -1.09255 D15 0.92747 -0.00035 0.00115 0.00128 0.00249 0.92997 D16 0.81184 0.00109 0.00361 0.05324 0.05676 0.86860 D17 -1.28231 0.00149 0.00294 0.06469 0.06741 -1.21490 D18 2.98398 0.00105 0.00126 0.06094 0.06213 3.04611 D19 -2.27552 -0.00097 -0.00397 -0.10554 -0.10940 -2.38492 D20 1.91351 -0.00057 -0.00464 -0.09410 -0.09875 1.81476 D21 -0.10339 -0.00100 -0.00632 -0.09784 -0.10403 -0.20742 D22 -0.89116 -0.00006 -0.00173 -0.01115 -0.01330 -0.90446 D23 1.21222 0.00006 -0.00142 -0.00588 -0.00761 1.20460 D24 -3.04312 -0.00019 -0.00011 -0.01258 -0.01294 -3.05606 D25 1.17988 0.00011 -0.00120 -0.01578 -0.01707 1.16281 D26 -2.99992 0.00023 -0.00089 -0.01051 -0.01138 -3.01131 D27 -0.97208 -0.00002 0.00042 -0.01721 -0.01671 -0.98879 D28 -3.03085 0.00022 -0.00145 -0.00654 -0.00818 -3.03903 D29 -0.92747 0.00035 -0.00115 -0.00128 -0.00249 -0.92997 D30 1.10037 0.00009 0.00016 -0.00797 -0.00782 1.09255 D31 0.98498 0.00041 0.00157 -0.02243 -0.02107 0.96391 D32 -1.12269 0.00011 0.00118 -0.02492 -0.02374 -1.14643 D33 3.11948 0.00019 0.00060 -0.01698 -0.01641 3.10307 D34 -1.11749 0.00025 0.00120 -0.02511 -0.02408 -1.14156 D35 3.05802 -0.00005 0.00081 -0.02760 -0.02675 3.03128 D36 1.01702 0.00003 0.00023 -0.01965 -0.01942 0.99760 D37 3.13016 -0.00014 0.00033 -0.02752 -0.02743 3.10273 D38 1.02249 -0.00045 -0.00006 -0.03000 -0.03010 0.99239 D39 -1.01852 -0.00036 -0.00065 -0.02206 -0.02277 -1.04129 D40 -0.98498 -0.00041 -0.00157 0.02243 0.02107 -0.96391 D41 -3.13016 0.00014 -0.00033 0.02752 0.02743 -3.10273 D42 1.11749 -0.00025 -0.00120 0.02511 0.02408 1.14156 D43 1.12269 -0.00011 -0.00118 0.02492 0.02374 1.14643 D44 -1.02249 0.00045 0.00006 0.03000 0.03010 -0.99239 D45 -3.05802 0.00005 -0.00081 0.02760 0.02675 -3.03128 D46 -3.11948 -0.00019 -0.00060 0.01698 0.01641 -3.10307 D47 1.01852 0.00036 0.00065 0.02206 0.02277 1.04129 D48 -1.01702 -0.00003 -0.00023 0.01965 0.01942 -0.99760 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.107300 0.001800 NO RMS Displacement 0.020798 0.001200 NO Predicted change in Energy=-6.146833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001746 0.008553 0.009368 2 6 0 -0.014593 0.022329 1.527595 3 6 0 1.357016 0.008553 2.178649 4 6 0 2.285815 1.081532 1.580273 5 6 0 2.342029 0.998490 0.051490 6 6 0 0.941996 1.081532 -0.565151 7 1 0 0.989556 0.982386 -1.647821 8 1 0 0.518909 2.067779 -0.365874 9 1 0 2.810925 0.055956 -0.242210 10 1 0 2.973882 1.791723 -0.344281 11 1 0 1.921867 2.067779 1.873968 12 1 0 3.280687 0.982386 2.010000 13 1 0 1.793691 -0.978999 1.998310 14 1 0 1.226956 0.118253 3.250570 15 8 0 -1.038449 -0.071610 2.168903 16 1 0 0.351093 -0.978999 -0.304817 17 1 0 -1.022953 0.118253 -0.341440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518344 0.000000 3 C 2.559690 1.518344 0.000000 4 C 2.975225 2.533093 1.540132 0.000000 5 C 2.544609 2.947108 2.544609 1.532068 0.000000 6 C 1.540132 2.533093 2.975225 2.531539 1.532068 7 H 2.162707 3.466019 3.965507 3.480044 2.171889 8 H 2.156919 2.837907 3.378969 2.807513 2.154377 9 H 2.824297 3.334200 2.824297 2.156152 1.092929 10 H 3.486994 3.945333 3.486994 2.163727 1.088619 11 H 3.378969 2.837907 2.156919 1.091511 2.154377 12 H 3.965507 3.466019 2.162707 1.088240 2.171889 13 H 2.855651 2.119933 1.094745 2.159336 2.828647 14 H 3.468016 2.125861 1.085340 2.199768 3.500331 15 O 2.396826 1.211768 2.396826 3.567485 4.129913 16 H 1.094745 2.119933 2.855651 3.397426 2.828647 17 H 1.085340 2.125861 3.468016 3.945736 3.500331 6 7 8 9 10 6 C 0.000000 7 H 1.088240 0.000000 8 H 1.091511 1.744412 0.000000 9 H 2.156152 2.480202 3.052223 0.000000 10 H 2.163727 2.508345 2.470540 1.746385 0.000000 11 H 2.807513 3.801352 2.642949 3.052223 2.470540 12 H 3.480044 4.316125 3.801352 2.480202 2.508345 13 H 3.397426 4.217574 4.061686 2.669424 3.815426 14 H 3.945736 4.979690 4.169010 3.835667 4.333036 15 O 3.567485 4.448718 3.664347 4.543943 5.087917 16 H 2.159336 2.461366 3.052007 2.669424 3.815426 17 H 2.199768 2.550205 2.485676 3.835667 4.333036 11 12 13 14 15 11 H 0.000000 12 H 1.744412 0.000000 13 H 3.052007 2.461366 0.000000 14 H 2.485676 2.550205 1.758780 0.000000 15 O 3.664347 4.448718 2.978838 2.517561 0.000000 16 H 4.061686 4.217574 2.717624 3.822548 2.978838 17 H 4.169010 4.979690 3.822548 4.238470 2.517561 16 17 16 H 0.000000 17 H 1.758780 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150434 0.493599 1.279845 2 6 0 -0.428526 1.069942 -0.000000 3 6 0 0.150434 0.493599 -1.279845 4 6 0 0.150434 -1.046468 -1.265770 5 6 0 0.808593 -1.604937 0.000000 6 6 0 0.150434 -1.046468 1.265770 7 1 0 0.650047 -1.418579 2.158063 8 1 0 -0.880564 -1.400500 1.321475 9 1 0 1.870201 -1.345164 0.000000 10 1 0 0.759010 -2.692426 0.000000 11 1 0 -0.880564 -1.400500 -1.321475 12 1 0 0.650047 -1.418579 -2.158063 13 1 0 1.183387 0.847491 -1.358812 14 1 0 -0.401486 0.904419 -2.119235 15 8 0 -1.202849 2.002040 -0.000000 16 1 0 1.183387 0.847491 1.358812 17 1 0 -0.401486 0.904419 2.119235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2466500 2.4707083 1.7281860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.4289530528 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.73D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.000000 -0.000000 0.004991 Ang= 0.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.987521863 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001797230 0.005724531 0.001596087 2 6 0.001089377 -0.015733644 -0.000682348 3 6 -0.000651675 0.005724531 -0.002313623 4 6 -0.001736341 -0.000770189 -0.000347627 5 6 -0.002372005 -0.001919058 0.001485741 6 6 -0.000445033 -0.000770189 0.001713963 7 1 0.000737271 -0.000369861 -0.003105445 8 1 -0.000976975 0.002509443 0.000539293 9 1 0.001065676 -0.002269563 -0.000667502 10 1 0.001459735 0.002558950 -0.000914327 11 1 -0.000911609 0.002509443 0.000643650 12 1 0.003115849 -0.000369861 0.000691986 13 1 -0.000465678 -0.001941577 -0.000760228 14 1 0.000564182 0.000997040 0.003481318 15 8 0.000135264 0.005064543 -0.000084724 16 1 0.000480764 -0.001941577 0.000750779 17 1 -0.002886031 0.000997040 -0.002026993 ------------------------------------------------------------------- Cartesian Forces: Max 0.015733644 RMS 0.002999734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003471450 RMS 0.001179533 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.26D-04 DEPred=-6.15D-04 R=-8.56D-01 Trust test=-8.56D-01 RLast= 3.21D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.00530 0.00721 0.01662 0.02151 Eigenvalues --- 0.03352 0.03952 0.04026 0.04505 0.04807 Eigenvalues --- 0.04935 0.05475 0.05805 0.06157 0.06935 Eigenvalues --- 0.08113 0.08166 0.08193 0.08585 0.09330 Eigenvalues --- 0.09390 0.09618 0.12123 0.12611 0.16298 Eigenvalues --- 0.16755 0.22710 0.24759 0.27762 0.27990 Eigenvalues --- 0.28242 0.29084 0.30034 0.30112 0.31284 Eigenvalues --- 0.31893 0.31896 0.31941 0.31949 0.31975 Eigenvalues --- 0.31980 0.31994 0.32063 0.32093 0.99902 RFO step: Lambda=-6.33148460D-05 EMin= 5.07555289D-03 Quartic linear search produced a step of -0.66325. Iteration 1 RMS(Cart)= 0.01332507 RMS(Int)= 0.00042829 Iteration 2 RMS(Cart)= 0.00040115 RMS(Int)= 0.00017453 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017453 ClnCor: largest displacement from symmetrization is 7.83D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86926 0.00015 0.00131 0.00055 0.00177 2.87102 R2 2.91043 0.00035 -0.00055 -0.00065 -0.00120 2.90923 R3 2.06877 0.00169 0.00417 0.00215 0.00631 2.07508 R4 2.05100 0.00347 0.00752 0.00250 0.01002 2.06102 R5 2.86926 0.00015 0.00131 0.00055 0.00177 2.87102 R6 2.28991 -0.00055 -0.00030 -0.00027 -0.00057 2.28934 R7 2.91043 0.00035 -0.00055 -0.00065 -0.00120 2.90923 R8 2.06877 0.00169 0.00417 0.00215 0.00631 2.07508 R9 2.05100 0.00347 0.00752 0.00250 0.01002 2.06102 R10 2.89519 0.00046 -0.00108 0.00082 -0.00016 2.89503 R11 2.06266 0.00274 0.00572 0.00249 0.00821 2.07087 R12 2.05648 0.00316 0.00745 0.00173 0.00918 2.06565 R13 2.89519 0.00046 -0.00108 0.00082 -0.00016 2.89503 R14 2.06534 0.00259 0.00531 0.00240 0.00771 2.07304 R15 2.05719 0.00304 0.00737 0.00159 0.00897 2.06616 R16 2.05648 0.00316 0.00745 0.00173 0.00918 2.06565 R17 2.06266 0.00274 0.00572 0.00249 0.00821 2.07087 A1 1.95182 0.00075 0.00835 -0.00329 0.00495 1.95676 A2 1.87327 -0.00152 -0.00420 0.00019 -0.00397 1.86930 A3 1.89054 0.00094 0.00290 0.00188 0.00483 1.89537 A4 1.90066 0.00070 0.00396 -0.00076 0.00324 1.90390 A5 1.96662 -0.00119 -0.00891 -0.00033 -0.00920 1.95742 A6 1.87724 0.00028 -0.00238 0.00255 0.00016 1.87740 A7 2.00538 0.00017 0.00570 0.00383 0.01019 2.01557 A8 2.13606 0.00009 -0.00141 -0.00194 -0.00225 2.13381 A9 2.13606 0.00009 -0.00141 -0.00194 -0.00225 2.13381 A10 1.95182 0.00075 0.00835 -0.00329 0.00495 1.95676 A11 1.87327 -0.00152 -0.00420 0.00019 -0.00397 1.86930 A12 1.89054 0.00094 0.00290 0.00188 0.00483 1.89537 A13 1.90066 0.00070 0.00396 -0.00076 0.00324 1.90390 A14 1.96662 -0.00119 -0.00891 -0.00033 -0.00920 1.95742 A15 1.87724 0.00028 -0.00238 0.00255 0.00016 1.87740 A16 1.95202 -0.00043 0.00047 -0.00235 -0.00179 1.95023 A17 1.90061 0.00027 -0.00013 0.00241 0.00228 1.90289 A18 1.91180 0.00031 0.00444 -0.00504 -0.00065 1.91114 A19 1.90679 0.00003 -0.00319 0.00392 0.00069 1.90747 A20 1.93430 -0.00019 -0.00255 -0.00017 -0.00271 1.93159 A21 1.85552 0.00003 0.00095 0.00152 0.00250 1.85802 A22 1.94460 0.00028 -0.00713 0.00349 -0.00357 1.94103 A23 1.90777 0.00009 0.00146 0.00201 0.00347 1.91125 A24 1.92258 -0.00032 0.00090 -0.00380 -0.00295 1.91963 A25 1.90777 0.00009 0.00146 0.00201 0.00347 1.91125 A26 1.92258 -0.00032 0.00090 -0.00380 -0.00295 1.91963 A27 1.85634 0.00019 0.00287 0.00002 0.00292 1.85926 A28 1.95202 -0.00043 0.00047 -0.00235 -0.00179 1.95023 A29 1.91180 0.00031 0.00444 -0.00504 -0.00065 1.91114 A30 1.90061 0.00027 -0.00013 0.00241 0.00228 1.90289 A31 1.93430 -0.00019 -0.00255 -0.00017 -0.00271 1.93159 A32 1.90679 0.00003 -0.00319 0.00392 0.00069 1.90747 A33 1.85552 0.00003 0.00095 0.00152 0.00250 1.85802 D1 -0.86860 0.00164 0.03765 -0.00440 0.03324 -0.83536 D2 2.38492 -0.00185 -0.07256 -0.00378 -0.07634 2.30859 D3 1.21490 0.00196 0.04471 -0.00713 0.03757 1.25247 D4 -1.81476 -0.00152 -0.06549 -0.00650 -0.07201 -1.88677 D5 -3.04611 0.00197 0.04121 -0.00309 0.03813 -3.00798 D6 0.20742 -0.00151 -0.06900 -0.00246 -0.07145 0.13597 D7 0.90446 -0.00065 -0.00882 -0.00024 -0.00913 0.89533 D8 3.05606 -0.00096 -0.00858 -0.00565 -0.01429 3.04178 D9 -1.20460 -0.00060 -0.00505 -0.00527 -0.01038 -1.21498 D10 -1.16281 0.00033 -0.01132 0.00200 -0.00932 -1.17213 D11 0.98879 0.00002 -0.01108 -0.00341 -0.01448 0.97431 D12 3.01131 0.00038 -0.00755 -0.00303 -0.01057 3.00074 D13 3.03903 0.00026 -0.00542 -0.00047 -0.00593 3.03311 D14 -1.09255 -0.00005 -0.00519 -0.00589 -0.01108 -1.10363 D15 0.92997 0.00031 -0.00165 -0.00550 -0.00717 0.92280 D16 0.86860 -0.00164 -0.03765 0.00440 -0.03324 0.83536 D17 -1.21490 -0.00196 -0.04471 0.00713 -0.03757 -1.25247 D18 3.04611 -0.00197 -0.04121 0.00309 -0.03813 3.00798 D19 -2.38492 0.00185 0.07256 0.00378 0.07634 -2.30859 D20 1.81476 0.00152 0.06549 0.00650 0.07201 1.88677 D21 -0.20742 0.00151 0.06900 0.00246 0.07145 -0.13597 D22 -0.90446 0.00065 0.00882 0.00024 0.00913 -0.89533 D23 1.20460 0.00060 0.00505 0.00527 0.01038 1.21498 D24 -3.05606 0.00096 0.00858 0.00565 0.01429 -3.04178 D25 1.16281 -0.00033 0.01132 -0.00200 0.00932 1.17213 D26 -3.01131 -0.00038 0.00755 0.00303 0.01057 -3.00074 D27 -0.98879 -0.00002 0.01108 0.00341 0.01448 -0.97431 D28 -3.03903 -0.00026 0.00542 0.00047 0.00593 -3.03311 D29 -0.92997 -0.00031 0.00165 0.00550 0.00717 -0.92280 D30 1.09255 0.00005 0.00519 0.00589 0.01108 1.10363 D31 0.96391 0.00040 0.01397 0.00214 0.01614 0.98006 D32 -1.14643 0.00005 0.01574 -0.00396 0.01178 -1.13465 D33 3.10307 -0.00005 0.01088 -0.00297 0.00792 3.11100 D34 -1.14156 0.00031 0.01597 -0.00201 0.01398 -1.12759 D35 3.03128 -0.00004 0.01774 -0.00811 0.00962 3.04090 D36 0.99760 -0.00014 0.01288 -0.00712 0.00576 1.00336 D37 3.10273 0.00036 0.01819 -0.00614 0.01210 3.11483 D38 0.99239 0.00001 0.01996 -0.01223 0.00774 1.00013 D39 -1.04129 -0.00009 0.01510 -0.01125 0.00388 -1.03741 D40 -0.96391 -0.00040 -0.01397 -0.00214 -0.01614 -0.98006 D41 -3.10273 -0.00036 -0.01819 0.00614 -0.01210 -3.11483 D42 1.14156 -0.00031 -0.01597 0.00201 -0.01398 1.12759 D43 1.14643 -0.00005 -0.01574 0.00396 -0.01178 1.13465 D44 -0.99239 -0.00001 -0.01996 0.01223 -0.00774 -1.00013 D45 -3.03128 0.00004 -0.01774 0.00811 -0.00962 -3.04090 D46 -3.10307 0.00005 -0.01088 0.00297 -0.00792 -3.11100 D47 1.04129 0.00009 -0.01510 0.01125 -0.00388 1.03741 D48 -0.99760 0.00014 -0.01288 0.00712 -0.00576 -1.00336 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.066261 0.001800 NO RMS Displacement 0.013262 0.001200 NO Predicted change in Energy=-2.148789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001753 0.003188 0.003548 2 6 0 -0.006833 -0.012735 1.522735 3 6 0 1.362249 0.003188 2.181195 4 6 0 2.281436 1.082563 1.581114 5 6 0 2.339793 0.992569 0.052890 6 6 0 0.939329 1.082563 -0.561579 7 1 0 0.988686 0.990285 -1.649654 8 1 0 0.515231 2.071220 -0.352780 9 1 0 2.808395 0.045106 -0.240625 10 1 0 2.974151 1.789535 -0.344449 11 1 0 1.908481 2.071220 1.871562 12 1 0 3.281956 0.990285 2.011583 13 1 0 1.812149 -0.984576 2.014756 14 1 0 1.229565 0.127498 3.256577 15 8 0 -1.033286 -0.038936 2.165669 16 1 0 0.344351 -0.984576 -0.328603 17 1 0 -1.027220 0.127498 -0.346410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519279 0.000000 3 C 2.569561 1.519279 0.000000 4 C 2.977703 2.537571 1.539497 0.000000 5 C 2.542469 2.945800 2.542469 1.531983 0.000000 6 C 1.539497 2.537571 2.977703 2.528317 1.531983 7 H 2.165272 3.472918 3.973576 3.481032 2.173512 8 H 2.161249 2.851837 3.378642 2.799441 2.158028 9 H 2.821047 3.322393 2.821047 2.161651 1.097008 10 H 3.488286 3.952318 3.488286 2.165053 1.093363 11 H 3.378642 2.851837 2.161249 1.095855 2.158028 12 H 3.973576 3.472918 2.165272 1.093096 2.173512 13 H 2.882859 2.120202 1.098085 2.163640 2.834860 14 H 3.480488 2.134140 1.090645 2.196761 3.499223 15 O 2.395955 1.211468 2.395955 3.547795 4.111630 16 H 1.098085 2.120202 2.882859 3.416487 2.834860 17 H 1.090645 2.134140 3.480488 3.946479 3.499223 6 7 8 9 10 6 C 0.000000 7 H 1.093096 0.000000 8 H 1.095855 1.753414 0.000000 9 H 2.161651 2.487984 3.062077 0.000000 10 H 2.165053 2.506877 2.475016 1.755360 0.000000 11 H 2.799441 3.796499 2.624661 3.062077 2.475016 12 H 3.481032 4.320156 3.796499 2.487984 2.506877 13 H 3.416487 4.243356 4.077391 2.671983 3.822537 14 H 3.946479 4.987337 4.161224 3.837957 4.332820 15 O 3.547795 4.438958 3.632251 4.533853 5.069866 16 H 2.163640 2.461791 3.060665 2.671983 3.822537 17 H 2.196761 2.550827 2.481380 3.837957 4.332820 11 12 13 14 15 11 H 0.000000 12 H 1.753414 0.000000 13 H 3.060665 2.461791 0.000000 14 H 2.481380 2.550827 1.765852 0.000000 15 O 3.632251 4.438958 3.002251 2.517593 0.000000 16 H 4.077391 4.243356 2.765097 3.856660 3.002251 17 H 4.161224 4.987337 3.856660 4.251422 2.517593 16 17 16 H 0.000000 17 H 1.765852 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152234 0.496692 1.284781 2 6 0 -0.404889 1.085896 0.000000 3 6 0 0.152234 0.496692 -1.284781 4 6 0 0.152234 -1.042667 -1.264158 5 6 0 0.819896 -1.593215 -0.000000 6 6 0 0.152234 -1.042667 1.264158 7 1 0 0.652349 -1.419592 2.160078 8 1 0 -0.882391 -1.400619 1.312330 9 1 0 1.883129 -1.323101 -0.000000 10 1 0 0.776529 -2.685718 -0.000000 11 1 0 -0.882391 -1.400619 -1.312330 12 1 0 0.652349 -1.419592 -2.160078 13 1 0 1.185788 0.854459 -1.382549 14 1 0 -0.415511 0.896701 -2.125711 15 8 0 -1.235472 1.967818 0.000000 16 1 0 1.185788 0.854459 1.382549 17 1 0 -0.415511 0.896701 2.125711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2135259 2.4829930 1.7354532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.2840262847 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.77D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000702 Ang= 0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000000 0.000000 -0.004292 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -309.988259404 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246190 -0.000350007 0.000144210 2 6 -0.000032247 0.000017394 0.000020198 3 6 -0.000237197 -0.000350007 0.000158567 4 6 0.000131354 0.000201479 -0.000157590 5 6 -0.000084325 0.000022167 0.000052818 6 6 0.000199117 0.000201479 -0.000049406 7 1 0.000092796 0.000029550 -0.000016323 8 1 0.000082537 -0.000127641 0.000006225 9 1 -0.000090641 0.000096527 0.000056774 10 1 0.000071042 0.000061501 -0.000044498 11 1 0.000030421 -0.000127641 -0.000076978 12 1 0.000055186 0.000029550 -0.000076367 13 1 0.000056773 0.000103183 -0.000068651 14 1 -0.000093266 0.000005293 -0.000139132 15 8 -0.000106383 0.000078697 0.000066634 16 1 0.000086546 0.000103183 -0.000021119 17 1 0.000084477 0.000005293 0.000144638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350007 RMS 0.000125086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340216 RMS 0.000078942 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.11D-04 DEPred=-2.15D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.2426D-01 3.5985D-01 Trust test= 9.83D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00530 0.00695 0.01694 0.02154 Eigenvalues --- 0.03326 0.04010 0.04026 0.04430 0.04810 Eigenvalues --- 0.04935 0.05476 0.05797 0.06145 0.06917 Eigenvalues --- 0.08073 0.08169 0.08234 0.08508 0.09359 Eigenvalues --- 0.09420 0.09674 0.12102 0.12500 0.16366 Eigenvalues --- 0.17113 0.22822 0.25000 0.27751 0.27987 Eigenvalues --- 0.28286 0.29307 0.30106 0.30140 0.31768 Eigenvalues --- 0.31893 0.31897 0.31941 0.31954 0.31974 Eigenvalues --- 0.31994 0.32063 0.32074 0.32390 0.99924 RFO step: Lambda=-3.58161677D-06 EMin= 5.04023224D-03 Quartic linear search produced a step of -0.01134. Iteration 1 RMS(Cart)= 0.00127273 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 5.12D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87102 -0.00008 0.00000 -0.00040 -0.00040 2.87063 R2 2.90923 0.00034 0.00000 0.00113 0.00114 2.91036 R3 2.07508 -0.00006 -0.00000 -0.00014 -0.00014 2.07494 R4 2.06102 -0.00013 0.00001 -0.00037 -0.00035 2.06067 R5 2.87102 -0.00008 0.00000 -0.00040 -0.00040 2.87063 R6 2.28934 0.00012 0.00000 0.00012 0.00012 2.28946 R7 2.90923 0.00034 0.00000 0.00113 0.00114 2.91036 R8 2.07508 -0.00006 -0.00000 -0.00014 -0.00014 2.07494 R9 2.06102 -0.00013 0.00001 -0.00037 -0.00035 2.06067 R10 2.89503 -0.00019 -0.00002 -0.00048 -0.00050 2.89453 R11 2.07087 -0.00015 0.00000 -0.00041 -0.00041 2.07046 R12 2.06565 0.00002 0.00002 0.00005 0.00007 2.06572 R13 2.89503 -0.00019 -0.00002 -0.00048 -0.00050 2.89453 R14 2.07304 -0.00014 0.00000 -0.00039 -0.00038 2.07266 R15 2.06616 0.00010 0.00002 0.00031 0.00033 2.06649 R16 2.06565 0.00002 0.00002 0.00005 0.00007 2.06572 R17 2.07087 -0.00015 0.00000 -0.00041 -0.00041 2.07046 A1 1.95676 0.00006 0.00009 -0.00045 -0.00036 1.95640 A2 1.86930 0.00005 -0.00003 0.00067 0.00064 1.86994 A3 1.89537 -0.00010 -0.00001 -0.00080 -0.00081 1.89456 A4 1.90390 -0.00010 0.00003 -0.00067 -0.00064 1.90326 A5 1.95742 0.00004 -0.00005 0.00043 0.00039 1.95780 A6 1.87740 0.00005 -0.00004 0.00089 0.00085 1.87825 A7 2.01557 -0.00014 -0.00002 -0.00089 -0.00090 2.01467 A8 2.13381 0.00007 0.00000 0.00044 0.00045 2.13426 A9 2.13381 0.00007 0.00000 0.00044 0.00045 2.13426 A10 1.95676 0.00006 0.00009 -0.00045 -0.00036 1.95640 A11 1.86930 0.00005 -0.00003 0.00067 0.00064 1.86994 A12 1.89537 -0.00010 -0.00001 -0.00080 -0.00081 1.89456 A13 1.90390 -0.00010 0.00003 -0.00067 -0.00064 1.90326 A14 1.95742 0.00004 -0.00005 0.00043 0.00039 1.95780 A15 1.87740 0.00005 -0.00004 0.00089 0.00085 1.87825 A16 1.95023 0.00003 0.00003 0.00013 0.00016 1.95038 A17 1.90289 -0.00002 -0.00003 -0.00001 -0.00004 1.90285 A18 1.91114 0.00006 0.00008 0.00054 0.00063 1.91177 A19 1.90747 -0.00002 -0.00006 -0.00027 -0.00033 1.90714 A20 1.93159 -0.00008 -0.00001 -0.00061 -0.00062 1.93097 A21 1.85802 0.00002 -0.00001 0.00022 0.00021 1.85824 A22 1.94103 -0.00003 -0.00008 0.00032 0.00024 1.94127 A23 1.91125 -0.00001 -0.00001 -0.00043 -0.00044 1.91080 A24 1.91963 0.00002 0.00005 0.00022 0.00027 1.91990 A25 1.91125 -0.00001 -0.00001 -0.00043 -0.00044 1.91080 A26 1.91963 0.00002 0.00005 0.00022 0.00027 1.91990 A27 1.85926 0.00000 0.00002 0.00008 0.00009 1.85935 A28 1.95023 0.00003 0.00003 0.00013 0.00016 1.95038 A29 1.91114 0.00006 0.00008 0.00054 0.00063 1.91177 A30 1.90289 -0.00002 -0.00003 -0.00001 -0.00004 1.90285 A31 1.93159 -0.00008 -0.00001 -0.00061 -0.00062 1.93097 A32 1.90747 -0.00002 -0.00006 -0.00027 -0.00033 1.90714 A33 1.85802 0.00002 -0.00001 0.00022 0.00021 1.85824 D1 -0.83536 0.00000 0.00027 -0.00284 -0.00258 -0.83794 D2 2.30859 -0.00000 -0.00037 -0.00299 -0.00337 2.30522 D3 1.25247 -0.00005 0.00034 -0.00350 -0.00316 1.24930 D4 -1.88677 -0.00006 -0.00030 -0.00365 -0.00395 -1.89073 D5 -3.00798 -0.00001 0.00027 -0.00251 -0.00224 -3.01022 D6 0.13597 -0.00002 -0.00037 -0.00266 -0.00303 0.13293 D7 0.89533 0.00004 -0.00005 0.00085 0.00081 0.89614 D8 3.04178 0.00001 0.00002 0.00055 0.00056 3.04234 D9 -1.21498 0.00006 0.00003 0.00111 0.00114 -1.21384 D10 -1.17213 0.00000 -0.00009 0.00073 0.00065 -1.17149 D11 0.97431 -0.00003 -0.00003 0.00043 0.00040 0.97471 D12 3.00074 0.00002 -0.00001 0.00099 0.00098 3.00172 D13 3.03311 -0.00002 -0.00003 -0.00021 -0.00023 3.03287 D14 -1.10363 -0.00005 0.00004 -0.00052 -0.00048 -1.10411 D15 0.92280 -0.00001 0.00005 0.00005 0.00010 0.92290 D16 0.83536 -0.00000 -0.00027 0.00284 0.00258 0.83794 D17 -1.25247 0.00005 -0.00034 0.00350 0.00316 -1.24930 D18 3.00798 0.00001 -0.00027 0.00251 0.00224 3.01022 D19 -2.30859 0.00000 0.00037 0.00299 0.00337 -2.30522 D20 1.88677 0.00006 0.00030 0.00365 0.00395 1.89073 D21 -0.13597 0.00002 0.00037 0.00266 0.00303 -0.13293 D22 -0.89533 -0.00004 0.00005 -0.00085 -0.00081 -0.89614 D23 1.21498 -0.00006 -0.00003 -0.00111 -0.00114 1.21384 D24 -3.04178 -0.00001 -0.00002 -0.00055 -0.00056 -3.04234 D25 1.17213 -0.00000 0.00009 -0.00073 -0.00065 1.17149 D26 -3.00074 -0.00002 0.00001 -0.00099 -0.00098 -3.00172 D27 -0.97431 0.00003 0.00003 -0.00043 -0.00040 -0.97471 D28 -3.03311 0.00002 0.00003 0.00021 0.00023 -3.03287 D29 -0.92280 0.00001 -0.00005 -0.00005 -0.00010 -0.92290 D30 1.10363 0.00005 -0.00004 0.00052 0.00048 1.10411 D31 0.98006 -0.00005 0.00006 -0.00120 -0.00115 0.97891 D32 -1.13465 -0.00001 0.00014 -0.00059 -0.00045 -1.13510 D33 3.11100 -0.00002 0.00010 -0.00056 -0.00046 3.11054 D34 -1.12759 -0.00003 0.00011 -0.00110 -0.00098 -1.12857 D35 3.04090 0.00001 0.00019 -0.00048 -0.00028 3.04061 D36 1.00336 -0.00000 0.00015 -0.00045 -0.00029 1.00306 D37 3.11483 0.00000 0.00017 -0.00085 -0.00068 3.11416 D38 1.00013 0.00004 0.00025 -0.00023 0.00002 1.00015 D39 -1.03741 0.00003 0.00021 -0.00020 0.00001 -1.03740 D40 -0.98006 0.00005 -0.00006 0.00120 0.00115 -0.97891 D41 -3.11483 -0.00000 -0.00017 0.00085 0.00068 -3.11416 D42 1.12759 0.00003 -0.00011 0.00110 0.00098 1.12857 D43 1.13465 0.00001 -0.00014 0.00059 0.00045 1.13510 D44 -1.00013 -0.00004 -0.00025 0.00023 -0.00002 -1.00015 D45 -3.04090 -0.00001 -0.00019 0.00048 0.00028 -3.04061 D46 -3.11100 0.00002 -0.00010 0.00056 0.00046 -3.11054 D47 1.03741 -0.00003 -0.00021 0.00020 -0.00001 1.03740 D48 -1.00336 0.00000 -0.00015 0.00045 0.00029 -1.00306 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.007981 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-1.817404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001602 0.002291 0.004094 2 6 0 -0.007395 -0.011910 1.523087 3 6 0 1.361823 0.002291 2.180821 4 6 0 2.281419 1.082316 1.580992 5 6 0 2.339674 0.993402 0.052965 6 6 0 0.939431 1.082316 -0.561509 7 1 0 0.989625 0.990026 -1.649584 8 1 0 0.515066 2.070650 -0.352860 9 1 0 2.808532 0.046350 -0.240711 10 1 0 2.973780 1.790885 -0.344217 11 1 0 1.908480 2.070650 1.871745 12 1 0 3.282303 0.990026 2.010708 13 1 0 1.811759 -0.985114 2.012843 14 1 0 1.228902 0.125773 3.256081 15 8 0 -1.033958 -0.034713 2.166090 16 1 0 0.345903 -0.985114 -0.327417 17 1 0 -1.027062 0.125773 -0.345596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519070 0.000000 3 C 2.568475 1.519070 0.000000 4 C 2.977456 2.537587 1.540099 0.000000 5 C 2.542885 2.946293 2.542885 1.531720 0.000000 6 C 1.540099 2.537587 2.977456 2.528091 1.531720 7 H 2.166287 3.473292 3.973179 3.480498 2.172859 8 H 2.161590 2.851174 3.378556 2.799390 2.157394 9 H 2.821121 3.323225 2.821121 2.160944 1.096805 10 H 3.489024 3.952758 3.489024 2.165148 1.093537 11 H 3.378556 2.851174 2.161590 1.095638 2.157394 12 H 3.973179 3.473292 2.166287 1.093134 2.172859 13 H 2.880680 2.120450 1.098011 2.163641 2.834491 14 H 3.479196 2.133226 1.090459 2.197428 3.499506 15 O 2.396112 1.211530 2.396112 3.547085 4.111412 16 H 1.098011 2.120450 2.880680 3.415042 2.834491 17 H 1.090459 2.133226 3.479196 3.946234 3.499506 6 7 8 9 10 6 C 0.000000 7 H 1.093134 0.000000 8 H 1.095638 1.753410 0.000000 9 H 2.160944 2.486739 3.061103 0.000000 10 H 2.165148 2.506438 2.474594 1.755398 0.000000 11 H 2.799390 3.796287 2.624970 3.061103 2.474594 12 H 3.480498 4.319040 3.796287 2.486739 2.506438 13 H 3.415042 4.241515 4.076230 2.671326 3.822590 14 H 3.946234 4.986956 4.161317 3.837850 4.333514 15 O 3.547085 4.438957 3.630032 4.534754 5.069163 16 H 2.163641 2.462455 3.060548 2.671326 3.822590 17 H 2.197428 2.552321 2.482088 3.837850 4.333514 11 12 13 14 15 11 H 0.000000 12 H 1.753410 0.000000 13 H 3.060548 2.462455 0.000000 14 H 2.482088 2.552321 1.766192 0.000000 15 O 3.630032 4.438957 3.004139 2.516817 0.000000 16 H 4.076230 4.241515 2.761440 3.854246 3.004139 17 H 4.161317 4.986956 3.854246 4.249877 2.516817 16 17 16 H 0.000000 17 H 1.766192 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153146 0.497670 1.284238 2 6 0 -0.405677 1.085908 -0.000000 3 6 0 0.153146 0.497670 -1.284238 4 6 0 0.153146 -1.042296 -1.264046 5 6 0 0.820017 -1.593329 0.000000 6 6 0 0.153146 -1.042296 1.264046 7 1 0 0.653843 -1.419616 2.159520 8 1 0 -0.881278 -1.400129 1.312485 9 1 0 1.883114 -1.323502 0.000000 10 1 0 0.776297 -2.685993 0.000000 11 1 0 -0.881278 -1.400129 -1.312485 12 1 0 0.653843 -1.419616 -2.159520 13 1 0 1.186965 0.854793 -1.380720 14 1 0 -0.414186 0.898241 -2.124938 15 8 0 -1.238954 1.965370 -0.000000 16 1 0 1.186965 0.854793 1.380720 17 1 0 -0.414186 0.898241 2.124938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2140035 2.4826752 1.7359460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.2919352334 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.77D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000399 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988261634 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114682 -0.000168348 0.000035512 2 6 0.000061142 0.000005584 -0.000038297 3 6 -0.000082003 -0.000168348 0.000087684 4 6 0.000058763 0.000103013 -0.000036995 5 6 -0.000038992 -0.000045579 0.000024423 6 6 0.000058932 0.000103013 -0.000036725 7 1 -0.000005057 -0.000007108 0.000014012 8 1 -0.000016366 -0.000019858 0.000002689 9 1 0.000009735 -0.000000282 -0.000006097 10 1 -0.000006141 -0.000008521 0.000003847 11 1 -0.000009562 -0.000019858 0.000013551 12 1 -0.000014814 -0.000007108 -0.000001565 13 1 0.000024711 0.000059318 -0.000027010 14 1 0.000023588 0.000021448 -0.000009381 15 8 -0.000003075 0.000071868 0.000001926 16 1 0.000035087 0.000059318 -0.000010445 17 1 0.000018735 0.000021448 -0.000017129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168348 RMS 0.000053330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049626 RMS 0.000018552 Search for a local minimum. Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.23D-06 DEPred=-1.82D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 6.0520D-01 3.5936D-02 Trust test= 1.23D+00 RLast= 1.20D-02 DXMaxT set to 3.60D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00438 0.00504 0.00566 0.01626 0.02155 Eigenvalues --- 0.03356 0.04028 0.04069 0.04309 0.04834 Eigenvalues --- 0.04936 0.05501 0.05799 0.06160 0.06917 Eigenvalues --- 0.08075 0.08170 0.08233 0.08472 0.09355 Eigenvalues --- 0.09427 0.09669 0.12103 0.12659 0.16361 Eigenvalues --- 0.18279 0.23064 0.25000 0.27751 0.27988 Eigenvalues --- 0.28402 0.29187 0.30138 0.30406 0.31590 Eigenvalues --- 0.31893 0.31899 0.31928 0.31941 0.31966 Eigenvalues --- 0.31994 0.32013 0.32063 0.34096 1.00039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.35960759D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22089 -1.22089 Iteration 1 RMS(Cart)= 0.00151863 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 1.07D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87063 0.00000 -0.00048 0.00030 -0.00018 2.87044 R2 2.91036 0.00005 0.00139 -0.00083 0.00056 2.91093 R3 2.07494 -0.00004 -0.00017 -0.00001 -0.00018 2.07475 R4 2.06067 -0.00001 -0.00043 0.00027 -0.00016 2.06051 R5 2.87063 0.00000 -0.00048 0.00030 -0.00018 2.87044 R6 2.28946 0.00000 0.00014 -0.00011 0.00004 2.28950 R7 2.91036 0.00005 0.00139 -0.00083 0.00056 2.91093 R8 2.07494 -0.00004 -0.00017 -0.00001 -0.00018 2.07475 R9 2.06067 -0.00001 -0.00043 0.00027 -0.00016 2.06051 R10 2.89453 -0.00001 -0.00061 0.00048 -0.00012 2.89441 R11 2.07046 -0.00001 -0.00050 0.00033 -0.00017 2.07029 R12 2.06572 -0.00001 0.00009 -0.00014 -0.00005 2.06567 R13 2.89453 -0.00001 -0.00061 0.00048 -0.00012 2.89441 R14 2.07266 0.00001 -0.00047 0.00038 -0.00009 2.07257 R15 2.06649 -0.00001 0.00040 -0.00036 0.00004 2.06653 R16 2.06572 -0.00001 0.00009 -0.00014 -0.00005 2.06567 R17 2.07046 -0.00001 -0.00050 0.00033 -0.00017 2.07029 A1 1.95640 -0.00003 -0.00044 -0.00048 -0.00092 1.95548 A2 1.86994 0.00003 0.00079 -0.00001 0.00078 1.87072 A3 1.89456 0.00004 -0.00099 0.00111 0.00012 1.89468 A4 1.90326 -0.00002 -0.00078 0.00025 -0.00053 1.90272 A5 1.95780 -0.00003 0.00047 -0.00055 -0.00008 1.95773 A6 1.87825 0.00002 0.00104 -0.00029 0.00074 1.87899 A7 2.01467 0.00003 -0.00110 0.00079 -0.00031 2.01435 A8 2.13426 -0.00002 0.00055 -0.00040 0.00016 2.13442 A9 2.13426 -0.00002 0.00055 -0.00040 0.00016 2.13442 A10 1.95640 -0.00003 -0.00044 -0.00048 -0.00092 1.95548 A11 1.86994 0.00003 0.00079 -0.00001 0.00078 1.87072 A12 1.89456 0.00004 -0.00099 0.00111 0.00012 1.89468 A13 1.90326 -0.00002 -0.00078 0.00025 -0.00053 1.90272 A14 1.95780 -0.00003 0.00047 -0.00055 -0.00008 1.95773 A15 1.87825 0.00002 0.00104 -0.00029 0.00074 1.87899 A16 1.95038 -0.00000 0.00019 -0.00039 -0.00020 1.95018 A17 1.90285 -0.00001 -0.00004 -0.00010 -0.00015 1.90271 A18 1.91177 -0.00001 0.00076 -0.00075 0.00002 1.91179 A19 1.90714 0.00001 -0.00040 0.00066 0.00026 1.90741 A20 1.93097 0.00001 -0.00076 0.00064 -0.00012 1.93085 A21 1.85824 0.00000 0.00026 -0.00005 0.00020 1.85844 A22 1.94127 0.00001 0.00029 0.00013 0.00043 1.94170 A23 1.91080 0.00000 -0.00054 0.00045 -0.00009 1.91071 A24 1.91990 -0.00001 0.00033 -0.00041 -0.00008 1.91982 A25 1.91080 0.00000 -0.00054 0.00045 -0.00009 1.91071 A26 1.91990 -0.00001 0.00033 -0.00041 -0.00008 1.91982 A27 1.85935 -0.00000 0.00011 -0.00022 -0.00010 1.85925 A28 1.95038 -0.00000 0.00019 -0.00039 -0.00020 1.95018 A29 1.91177 -0.00001 0.00076 -0.00075 0.00002 1.91179 A30 1.90285 -0.00001 -0.00004 -0.00010 -0.00015 1.90271 A31 1.93097 0.00001 -0.00076 0.00064 -0.00012 1.93085 A32 1.90714 0.00001 -0.00040 0.00066 0.00026 1.90741 A33 1.85824 0.00000 0.00026 -0.00005 0.00020 1.85844 D1 -0.83794 -0.00002 -0.00315 -0.00007 -0.00321 -0.84115 D2 2.30522 -0.00003 -0.00411 -0.00089 -0.00501 2.30021 D3 1.24930 -0.00004 -0.00386 -0.00005 -0.00391 1.24539 D4 -1.89073 -0.00005 -0.00483 -0.00087 -0.00570 -1.89643 D5 -3.01022 0.00001 -0.00273 0.00016 -0.00257 -3.01279 D6 0.13293 0.00000 -0.00370 -0.00066 -0.00436 0.12857 D7 0.89614 -0.00000 0.00098 0.00006 0.00104 0.89718 D8 3.04234 -0.00000 0.00068 0.00008 0.00077 3.04310 D9 -1.21384 -0.00001 0.00140 -0.00046 0.00094 -1.21290 D10 -1.17149 -0.00001 0.00079 0.00020 0.00099 -1.17050 D11 0.97471 -0.00000 0.00049 0.00023 0.00072 0.97543 D12 3.00172 -0.00001 0.00120 -0.00031 0.00089 3.00261 D13 3.03287 0.00000 -0.00029 0.00075 0.00046 3.03333 D14 -1.10411 0.00000 -0.00059 0.00077 0.00019 -1.10392 D15 0.92290 -0.00000 0.00013 0.00024 0.00036 0.92326 D16 0.83794 0.00002 0.00315 0.00007 0.00321 0.84115 D17 -1.24930 0.00004 0.00386 0.00005 0.00391 -1.24539 D18 3.01022 -0.00001 0.00273 -0.00016 0.00257 3.01279 D19 -2.30522 0.00003 0.00411 0.00089 0.00501 -2.30021 D20 1.89073 0.00005 0.00483 0.00087 0.00570 1.89643 D21 -0.13293 -0.00000 0.00370 0.00066 0.00436 -0.12857 D22 -0.89614 0.00000 -0.00098 -0.00006 -0.00104 -0.89718 D23 1.21384 0.00001 -0.00140 0.00046 -0.00094 1.21290 D24 -3.04234 0.00000 -0.00068 -0.00008 -0.00077 -3.04310 D25 1.17149 0.00001 -0.00079 -0.00020 -0.00099 1.17050 D26 -3.00172 0.00001 -0.00120 0.00031 -0.00089 -3.00261 D27 -0.97471 0.00000 -0.00049 -0.00023 -0.00072 -0.97543 D28 -3.03287 -0.00000 0.00029 -0.00075 -0.00046 -3.03333 D29 -0.92290 0.00000 -0.00013 -0.00024 -0.00036 -0.92326 D30 1.10411 -0.00000 0.00059 -0.00077 -0.00019 1.10392 D31 0.97891 0.00001 -0.00140 0.00098 -0.00042 0.97849 D32 -1.13510 -0.00000 -0.00055 0.00004 -0.00051 -1.13561 D33 3.11054 0.00000 -0.00056 0.00027 -0.00029 3.11025 D34 -1.12857 0.00002 -0.00120 0.00092 -0.00028 -1.12885 D35 3.04061 0.00000 -0.00035 -0.00003 -0.00037 3.04024 D36 1.00306 0.00001 -0.00036 0.00021 -0.00015 1.00291 D37 3.11416 0.00001 -0.00083 0.00021 -0.00062 3.11354 D38 1.00015 -0.00001 0.00002 -0.00074 -0.00071 0.99944 D39 -1.03740 -0.00000 0.00001 -0.00050 -0.00049 -1.03789 D40 -0.97891 -0.00001 0.00140 -0.00098 0.00042 -0.97849 D41 -3.11416 -0.00001 0.00083 -0.00021 0.00062 -3.11354 D42 1.12857 -0.00002 0.00120 -0.00092 0.00028 1.12885 D43 1.13510 0.00000 0.00055 -0.00004 0.00051 1.13561 D44 -1.00015 0.00001 -0.00002 0.00074 0.00071 -0.99944 D45 -3.04061 -0.00000 0.00035 0.00003 0.00037 -3.04024 D46 -3.11054 -0.00000 0.00056 -0.00027 0.00029 -3.11025 D47 1.03740 0.00000 -0.00001 0.00050 0.00049 1.03789 D48 -1.00306 -0.00001 0.00036 -0.00021 0.00015 -1.00291 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011481 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-6.795901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001399 0.001284 0.004214 2 6 0 -0.007458 -0.010813 1.523126 3 6 0 1.361804 0.001284 2.180586 4 6 0 2.281299 1.082077 1.581222 5 6 0 2.339282 0.993841 0.053211 6 6 0 0.939171 1.082077 -0.561502 7 1 0 0.989720 0.989598 -1.649517 8 1 0 0.514032 2.070003 -0.352969 9 1 0 2.808749 0.047265 -0.240847 10 1 0 2.972939 1.791850 -0.343690 11 1 0 1.908127 2.070003 1.872723 12 1 0 3.282284 0.989598 2.010593 13 1 0 1.811864 -0.985654 2.010846 14 1 0 1.229352 0.123888 3.255920 15 8 0 -1.034109 -0.028637 2.166184 16 1 0 0.347745 -0.985654 -0.326640 17 1 0 -1.026721 0.123888 -0.345931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518972 0.000000 3 C 2.568057 1.518972 0.000000 4 C 2.977545 2.536965 1.540396 0.000000 5 C 2.542903 2.945704 2.542903 1.531655 0.000000 6 C 1.540396 2.536965 2.977545 2.528354 1.531655 7 H 2.166543 3.472874 3.973021 3.480575 2.172698 8 H 2.161676 2.849821 3.378937 2.800058 2.157462 9 H 2.821188 3.323552 2.821188 2.160781 1.096757 10 H 3.489105 3.951882 3.489105 2.165048 1.093559 11 H 3.378937 2.849821 2.161676 1.095549 2.157462 12 H 3.973021 3.472874 2.166543 1.093107 2.172698 13 H 2.878983 2.120877 1.097913 2.163436 2.833532 14 H 3.478990 2.133171 1.090375 2.197574 3.499444 15 O 2.396143 1.211550 2.396143 3.545108 4.109730 16 H 1.097913 2.120877 2.878983 3.413807 2.833532 17 H 1.090375 2.133171 3.478990 3.946523 3.499444 6 7 8 9 10 6 C 0.000000 7 H 1.093107 0.000000 8 H 1.095549 1.753450 0.000000 9 H 2.160781 2.486204 3.061007 0.000000 10 H 2.165048 2.506382 2.474607 1.755310 0.000000 11 H 2.800058 3.796961 2.626253 3.061007 2.474607 12 H 3.480575 4.318825 3.796961 2.486204 2.506382 13 H 3.413807 4.239787 4.075417 2.670360 3.821840 14 H 3.946523 4.987002 4.162106 3.837675 4.333520 15 O 3.545108 4.437596 3.625902 4.535099 5.066565 16 H 2.163436 2.462469 3.060291 2.670360 3.821840 17 H 2.197574 2.552416 2.482204 3.837675 4.333520 11 12 13 14 15 11 H 0.000000 12 H 1.753450 0.000000 13 H 3.060291 2.462469 0.000000 14 H 2.482204 2.552416 1.766526 0.000000 15 O 3.625902 4.437596 3.006588 2.516752 0.000000 16 H 4.075417 4.239787 2.758167 3.852667 3.006588 17 H 4.162106 4.987002 3.852667 4.250082 2.516752 16 17 16 H 0.000000 17 H 1.766526 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154251 0.498800 1.284029 2 6 0 -0.406496 1.085410 -0.000000 3 6 0 0.154251 0.498800 -1.284029 4 6 0 0.154251 -1.041468 -1.264177 5 6 0 0.820750 -1.592469 0.000000 6 6 0 0.154251 -1.041468 1.264177 7 1 0 0.655462 -1.418593 2.159413 8 1 0 -0.880119 -1.399114 1.313126 9 1 0 1.883875 -1.322950 0.000000 10 1 0 0.776836 -2.685146 0.000000 11 1 0 -0.880119 -1.399114 -1.313126 12 1 0 0.655462 -1.418593 -2.159413 13 1 0 1.188287 0.855377 -1.379083 14 1 0 -0.412406 0.899445 -2.125041 15 8 0 -1.243838 1.961030 -0.000000 16 1 0 1.188287 0.855377 1.379083 17 1 0 -0.412406 0.899445 2.125041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2118905 2.4839445 1.7370533 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.3110375261 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.76D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000663 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988262610 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002269 -0.000061401 0.000001836 2 6 0.000039301 0.000034176 -0.000024617 3 6 -0.000002642 -0.000061401 0.000001240 4 6 -0.000016920 0.000004474 0.000000260 5 6 0.000010866 0.000002982 -0.000006806 6 6 -0.000007619 0.000004474 0.000015110 7 1 -0.000019239 -0.000004574 0.000001141 8 1 -0.000024565 0.000029593 0.000004924 9 1 0.000021321 -0.000027502 -0.000013355 10 1 -0.000007947 -0.000012616 0.000004978 11 1 -0.000015151 0.000029593 0.000019953 12 1 -0.000009423 -0.000004574 0.000016812 13 1 0.000007494 0.000005746 0.000003445 14 1 0.000035623 0.000010582 0.000035317 15 8 0.000007229 0.000034121 -0.000004528 16 1 0.000000171 0.000005746 -0.000008246 17 1 -0.000016229 0.000010582 -0.000047464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061401 RMS 0.000021596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047157 RMS 0.000017489 Search for a local minimum. Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -9.76D-07 DEPred=-6.80D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.54D-02 DXMaxT set to 3.60D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00244 0.00505 0.00545 0.01612 0.02157 Eigenvalues --- 0.03377 0.04033 0.04052 0.04314 0.04840 Eigenvalues --- 0.04937 0.05523 0.05803 0.06293 0.06917 Eigenvalues --- 0.08079 0.08168 0.08430 0.08539 0.09135 Eigenvalues --- 0.09345 0.09661 0.12103 0.12718 0.16355 Eigenvalues --- 0.18129 0.22789 0.25000 0.27749 0.27988 Eigenvalues --- 0.28391 0.29489 0.30135 0.30847 0.31879 Eigenvalues --- 0.31893 0.31923 0.31941 0.31964 0.31988 Eigenvalues --- 0.31994 0.32063 0.32468 0.38705 1.00097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.69562172D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98852 -0.93616 -0.05237 Iteration 1 RMS(Cart)= 0.00159512 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87044 0.00002 -0.00020 0.00009 -0.00011 2.87033 R2 2.91093 -0.00002 0.00062 -0.00024 0.00037 2.91130 R3 2.07475 -0.00000 -0.00019 0.00011 -0.00008 2.07468 R4 2.06051 0.00003 -0.00017 0.00021 0.00003 2.06054 R5 2.87044 0.00002 -0.00020 0.00009 -0.00011 2.87033 R6 2.28950 -0.00001 0.00004 -0.00001 0.00003 2.28953 R7 2.91093 -0.00002 0.00062 -0.00024 0.00037 2.91130 R8 2.07475 -0.00000 -0.00019 0.00011 -0.00008 2.07468 R9 2.06051 0.00003 -0.00017 0.00021 0.00003 2.06054 R10 2.89441 0.00003 -0.00015 0.00017 0.00002 2.89443 R11 2.07029 0.00004 -0.00019 0.00023 0.00004 2.07033 R12 2.06567 -0.00000 -0.00005 0.00007 0.00002 2.06569 R13 2.89441 0.00003 -0.00015 0.00017 0.00002 2.89443 R14 2.07257 0.00004 -0.00011 0.00017 0.00006 2.07263 R15 2.06653 -0.00002 0.00006 -0.00000 0.00005 2.06658 R16 2.06567 -0.00000 -0.00005 0.00007 0.00002 2.06569 R17 2.07029 0.00004 -0.00019 0.00023 0.00004 2.07033 A1 1.95548 -0.00004 -0.00093 -0.00018 -0.00111 1.95436 A2 1.87072 0.00001 0.00080 -0.00001 0.00079 1.87151 A3 1.89468 0.00004 0.00008 0.00029 0.00037 1.89506 A4 1.90272 0.00002 -0.00056 0.00037 -0.00019 1.90254 A5 1.95773 -0.00003 -0.00006 -0.00020 -0.00026 1.95747 A6 1.87899 -0.00001 0.00078 -0.00028 0.00050 1.87950 A7 2.01435 0.00005 -0.00036 0.00004 -0.00033 2.01403 A8 2.13442 -0.00002 0.00018 -0.00002 0.00016 2.13458 A9 2.13442 -0.00002 0.00018 -0.00002 0.00016 2.13458 A10 1.95548 -0.00004 -0.00093 -0.00018 -0.00111 1.95436 A11 1.87072 0.00001 0.00080 -0.00001 0.00079 1.87151 A12 1.89468 0.00004 0.00008 0.00029 0.00037 1.89506 A13 1.90272 0.00002 -0.00056 0.00037 -0.00019 1.90254 A14 1.95773 -0.00003 -0.00006 -0.00020 -0.00026 1.95747 A15 1.87899 -0.00001 0.00078 -0.00028 0.00050 1.87950 A16 1.95018 0.00001 -0.00019 0.00006 -0.00014 1.95004 A17 1.90271 -0.00000 -0.00015 0.00004 -0.00011 1.90260 A18 1.91179 -0.00002 0.00005 -0.00012 -0.00007 1.91172 A19 1.90741 0.00000 0.00024 -0.00003 0.00021 1.90761 A20 1.93085 0.00001 -0.00015 0.00015 0.00000 1.93085 A21 1.85844 -0.00000 0.00021 -0.00010 0.00011 1.85855 A22 1.94170 -0.00000 0.00044 -0.00022 0.00021 1.94192 A23 1.91071 0.00001 -0.00012 0.00005 -0.00006 1.91064 A24 1.91982 -0.00000 -0.00007 0.00005 -0.00001 1.91980 A25 1.91071 0.00001 -0.00012 0.00005 -0.00006 1.91064 A26 1.91982 -0.00000 -0.00007 0.00005 -0.00001 1.91980 A27 1.85925 -0.00000 -0.00010 0.00002 -0.00008 1.85917 A28 1.95018 0.00001 -0.00019 0.00006 -0.00014 1.95004 A29 1.91179 -0.00002 0.00005 -0.00012 -0.00007 1.91172 A30 1.90271 -0.00000 -0.00015 0.00004 -0.00011 1.90260 A31 1.93085 0.00001 -0.00015 0.00015 0.00000 1.93085 A32 1.90741 0.00000 0.00024 -0.00003 0.00021 1.90761 A33 1.85844 -0.00000 0.00021 -0.00010 0.00011 1.85855 D1 -0.84115 -0.00003 -0.00331 -0.00027 -0.00358 -0.84473 D2 2.30021 -0.00002 -0.00512 -0.00011 -0.00523 2.29498 D3 1.24539 -0.00002 -0.00403 0.00008 -0.00395 1.24144 D4 -1.89643 -0.00002 -0.00584 0.00024 -0.00560 -1.90203 D5 -3.01279 0.00001 -0.00266 -0.00010 -0.00276 -3.01555 D6 0.12857 0.00001 -0.00447 0.00006 -0.00441 0.12416 D7 0.89718 -0.00000 0.00107 0.00024 0.00131 0.89848 D8 3.04310 0.00001 0.00079 0.00038 0.00117 3.04427 D9 -1.21290 -0.00001 0.00099 0.00022 0.00121 -1.21169 D10 -1.17050 -0.00000 0.00101 0.00011 0.00112 -1.16938 D11 0.97543 0.00000 0.00073 0.00025 0.00098 0.97641 D12 3.00261 -0.00001 0.00093 0.00009 0.00102 3.00363 D13 3.03333 0.00001 0.00044 0.00033 0.00078 3.03411 D14 -1.10392 0.00001 0.00016 0.00048 0.00064 -1.10328 D15 0.92326 0.00000 0.00036 0.00031 0.00068 0.92394 D16 0.84115 0.00003 0.00331 0.00027 0.00358 0.84473 D17 -1.24539 0.00002 0.00403 -0.00008 0.00395 -1.24144 D18 3.01279 -0.00001 0.00266 0.00010 0.00276 3.01555 D19 -2.30021 0.00002 0.00512 0.00011 0.00523 -2.29498 D20 1.89643 0.00002 0.00584 -0.00024 0.00560 1.90203 D21 -0.12857 -0.00001 0.00447 -0.00006 0.00441 -0.12416 D22 -0.89718 0.00000 -0.00107 -0.00024 -0.00131 -0.89848 D23 1.21290 0.00001 -0.00099 -0.00022 -0.00121 1.21169 D24 -3.04310 -0.00001 -0.00079 -0.00038 -0.00117 -3.04427 D25 1.17050 0.00000 -0.00101 -0.00011 -0.00112 1.16938 D26 -3.00261 0.00001 -0.00093 -0.00009 -0.00102 -3.00363 D27 -0.97543 -0.00000 -0.00073 -0.00025 -0.00098 -0.97641 D28 -3.03333 -0.00001 -0.00044 -0.00033 -0.00078 -3.03411 D29 -0.92326 -0.00000 -0.00036 -0.00031 -0.00068 -0.92394 D30 1.10392 -0.00001 -0.00016 -0.00048 -0.00064 1.10328 D31 0.97849 0.00001 -0.00047 0.00016 -0.00031 0.97818 D32 -1.13561 0.00000 -0.00053 0.00020 -0.00033 -1.13594 D33 3.11025 0.00000 -0.00031 0.00012 -0.00019 3.11006 D34 -1.12885 0.00001 -0.00033 0.00010 -0.00022 -1.12907 D35 3.04024 0.00000 -0.00038 0.00014 -0.00024 3.03999 D36 1.00291 0.00000 -0.00016 0.00006 -0.00011 1.00281 D37 3.11354 0.00000 -0.00065 0.00016 -0.00049 3.11305 D38 0.99944 -0.00001 -0.00070 0.00019 -0.00051 0.99893 D39 -1.03789 -0.00001 -0.00048 0.00011 -0.00037 -1.03825 D40 -0.97849 -0.00001 0.00047 -0.00016 0.00031 -0.97818 D41 -3.11354 -0.00000 0.00065 -0.00016 0.00049 -3.11305 D42 1.12885 -0.00001 0.00033 -0.00010 0.00022 1.12907 D43 1.13561 -0.00000 0.00053 -0.00020 0.00033 1.13594 D44 -0.99944 0.00001 0.00070 -0.00019 0.00051 -0.99893 D45 -3.04024 -0.00000 0.00038 -0.00014 0.00024 -3.03999 D46 -3.11025 -0.00000 0.00031 -0.00012 0.00019 -3.11006 D47 1.03789 0.00001 0.00048 -0.00011 0.00037 1.03825 D48 -1.00291 -0.00000 0.00016 -0.00006 0.00011 -1.00281 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012193 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-3.840522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001126 0.000208 0.004258 2 6 0 -0.007459 -0.009549 1.523127 3 6 0 1.361884 0.000208 2.180321 4 6 0 2.281098 1.081803 1.581470 5 6 0 2.338977 0.994263 0.053402 6 6 0 0.938861 1.081803 -0.561430 7 1 0 0.989539 0.989311 -1.649447 8 1 0 0.512925 2.069397 -0.352841 9 1 0 2.809084 0.048089 -0.241057 10 1 0 2.972177 1.792816 -0.343213 11 1 0 1.907529 2.069397 1.873663 12 1 0 3.282143 0.989311 2.010726 13 1 0 1.811882 -0.986429 2.008936 14 1 0 1.230180 0.121942 3.255863 15 8 0 -1.034177 -0.022185 2.166227 16 1 0 0.349472 -0.986429 -0.325822 17 1 0 -1.026308 0.121942 -0.346651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518914 0.000000 3 C 2.567693 1.518914 0.000000 4 C 2.977582 2.536128 1.540593 0.000000 5 C 2.542959 2.945079 2.542959 1.531668 0.000000 6 C 1.540593 2.536128 2.977582 2.528561 1.531668 7 H 2.166675 3.472312 3.972920 3.480734 2.172718 8 H 2.161785 2.848169 3.379228 2.800595 2.157640 9 H 2.821303 3.323940 2.821303 2.160772 1.096791 10 H 3.489228 3.950946 3.489228 2.165071 1.093587 11 H 3.379228 2.848169 2.161785 1.095569 2.157640 12 H 3.972920 3.472312 2.166675 1.093117 2.172718 13 H 2.877357 2.121392 1.097872 2.163440 2.832857 14 H 3.479061 2.133404 1.090392 2.197579 3.499447 15 O 2.396208 1.211565 2.396208 3.542850 4.107964 16 H 1.097872 2.121392 2.877357 3.412701 2.832857 17 H 1.090392 2.133404 3.479061 3.946887 3.499447 6 7 8 9 10 6 C 0.000000 7 H 1.093117 0.000000 8 H 1.095569 1.753549 0.000000 9 H 2.160772 2.486002 3.061131 0.000000 10 H 2.165071 2.506536 2.474775 1.755308 0.000000 11 H 2.800595 3.797578 2.627211 3.061131 2.474775 12 H 3.480734 4.318900 3.797578 2.486002 2.506536 13 H 3.412701 4.238344 4.074720 2.669663 3.821398 14 H 3.946887 4.987214 4.162904 3.837556 4.333557 15 O 3.542850 4.435981 3.621318 4.535483 5.063832 16 H 2.163440 2.462766 3.060313 2.669663 3.821398 17 H 2.197579 2.552106 2.482309 3.837556 4.333557 11 12 13 14 15 11 H 0.000000 12 H 1.753549 0.000000 13 H 3.060313 2.462766 0.000000 14 H 2.482309 2.552106 1.766831 0.000000 15 O 3.621318 4.435981 3.009080 2.517020 0.000000 16 H 4.074720 4.238344 2.754948 3.851311 3.009080 17 H 4.162904 4.987214 3.851311 4.250864 2.517020 16 17 16 H 0.000000 17 H 1.766831 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155434 0.499978 1.283847 2 6 0 -0.407480 1.084755 -0.000000 3 6 0 0.155434 0.499978 -1.283847 4 6 0 0.155434 -1.040490 -1.264280 5 6 0 0.821730 -1.591535 0.000000 6 6 0 0.155434 -1.040490 1.264280 7 1 0 0.656961 -1.417382 2.159450 8 1 0 -0.878977 -1.398026 1.313605 9 1 0 1.884936 -1.322194 0.000000 10 1 0 0.777711 -2.684236 0.000000 11 1 0 -0.878977 -1.398026 -1.313605 12 1 0 0.656961 -1.417382 -2.159450 13 1 0 1.189616 0.856383 -1.377474 14 1 0 -0.410478 0.900518 -2.125432 15 8 0 -1.249102 1.956284 -0.000000 16 1 0 1.189616 0.856383 1.377474 17 1 0 -0.410478 0.900518 2.125432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2094205 2.4853890 1.7382721 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.3285974828 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.76D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000738 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988263049 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039708 0.000021934 -0.000027992 2 6 -0.000009474 0.000011548 0.000005934 3 6 0.000042515 0.000021934 -0.000023510 4 6 -0.000029817 -0.000034105 0.000022551 5 6 0.000038734 0.000015093 -0.000024262 6 6 -0.000033303 -0.000034105 0.000016985 7 1 -0.000016863 0.000003426 0.000008723 8 1 -0.000010512 0.000015437 -0.000000008 9 1 0.000008928 -0.000009959 -0.000005592 10 1 -0.000017932 -0.000020168 0.000011232 11 1 -0.000004581 0.000015437 0.000009462 12 1 -0.000015208 0.000003426 0.000011365 13 1 -0.000008570 -0.000004479 0.000014526 14 1 0.000022198 -0.000003615 0.000014424 15 8 0.000014275 0.000006288 -0.000008941 16 1 -0.000016810 -0.000004479 0.000001371 17 1 -0.000003290 -0.000003615 -0.000026268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042515 RMS 0.000018915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049722 RMS 0.000012250 Search for a local minimum. Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.38D-07 DEPred=-3.84D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.60D-02 DXMaxT set to 3.60D-01 ITU= 0 0 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00505 0.00540 0.01637 0.02158 Eigenvalues --- 0.03385 0.04038 0.04047 0.04352 0.04844 Eigenvalues --- 0.04938 0.05524 0.05807 0.06233 0.06915 Eigenvalues --- 0.08081 0.08166 0.08470 0.08698 0.09021 Eigenvalues --- 0.09334 0.09651 0.12103 0.12596 0.16347 Eigenvalues --- 0.17892 0.22570 0.25000 0.27747 0.27989 Eigenvalues --- 0.28398 0.29363 0.30133 0.30661 0.31893 Eigenvalues --- 0.31895 0.31941 0.31961 0.31972 0.31994 Eigenvalues --- 0.32050 0.32063 0.32384 0.37072 1.00075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-8.36504576D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.20274 -0.20274 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034230 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.92D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87033 0.00002 -0.00002 0.00005 0.00003 2.87036 R2 2.91130 -0.00005 0.00008 -0.00015 -0.00008 2.91122 R3 2.07468 -0.00000 -0.00002 0.00001 -0.00001 2.07467 R4 2.06054 0.00001 0.00001 0.00003 0.00003 2.06058 R5 2.87033 0.00002 -0.00002 0.00005 0.00003 2.87036 R6 2.28953 -0.00002 0.00001 -0.00002 -0.00001 2.28952 R7 2.91130 -0.00005 0.00008 -0.00015 -0.00008 2.91122 R8 2.07468 -0.00000 -0.00002 0.00001 -0.00001 2.07467 R9 2.06054 0.00001 0.00001 0.00003 0.00003 2.06058 R10 2.89443 0.00002 0.00000 0.00006 0.00007 2.89450 R11 2.07033 0.00002 0.00001 0.00004 0.00005 2.07038 R12 2.06569 -0.00001 0.00000 -0.00001 -0.00001 2.06569 R13 2.89443 0.00002 0.00000 0.00006 0.00007 2.89450 R14 2.07263 0.00001 0.00001 0.00003 0.00004 2.07267 R15 2.06658 -0.00003 0.00001 -0.00006 -0.00005 2.06653 R16 2.06569 -0.00001 0.00000 -0.00001 -0.00001 2.06569 R17 2.07033 0.00002 0.00001 0.00004 0.00005 2.07038 A1 1.95436 -0.00002 -0.00023 -0.00003 -0.00026 1.95411 A2 1.87151 0.00000 0.00016 -0.00002 0.00014 1.87165 A3 1.89506 0.00002 0.00008 0.00010 0.00017 1.89523 A4 1.90254 0.00002 -0.00004 0.00015 0.00011 1.90265 A5 1.95747 -0.00001 -0.00005 -0.00006 -0.00011 1.95735 A6 1.87950 -0.00001 0.00010 -0.00013 -0.00003 1.87947 A7 2.01403 0.00002 -0.00007 -0.00002 -0.00009 2.01394 A8 2.13458 -0.00001 0.00003 0.00001 0.00004 2.13462 A9 2.13458 -0.00001 0.00003 0.00001 0.00004 2.13462 A10 1.95436 -0.00002 -0.00023 -0.00003 -0.00026 1.95411 A11 1.87151 0.00000 0.00016 -0.00002 0.00014 1.87165 A12 1.89506 0.00002 0.00008 0.00010 0.00017 1.89523 A13 1.90254 0.00002 -0.00004 0.00015 0.00011 1.90265 A14 1.95747 -0.00001 -0.00005 -0.00006 -0.00011 1.95735 A15 1.87950 -0.00001 0.00010 -0.00013 -0.00003 1.87947 A16 1.95004 0.00001 -0.00003 0.00003 0.00000 1.95005 A17 1.90260 -0.00000 -0.00002 -0.00002 -0.00005 1.90255 A18 1.91172 -0.00001 -0.00001 -0.00002 -0.00003 1.91169 A19 1.90761 0.00000 0.00004 -0.00002 0.00002 1.90763 A20 1.93085 0.00001 0.00000 0.00009 0.00009 1.93094 A21 1.85855 -0.00000 0.00002 -0.00006 -0.00004 1.85852 A22 1.94192 -0.00001 0.00004 -0.00011 -0.00007 1.94185 A23 1.91064 0.00000 -0.00001 0.00005 0.00004 1.91068 A24 1.91980 0.00000 -0.00000 -0.00000 -0.00001 1.91980 A25 1.91064 0.00000 -0.00001 0.00005 0.00004 1.91068 A26 1.91980 0.00000 -0.00000 -0.00000 -0.00001 1.91980 A27 1.85917 -0.00000 -0.00002 0.00003 0.00001 1.85918 A28 1.95004 0.00001 -0.00003 0.00003 0.00000 1.95005 A29 1.91172 -0.00001 -0.00001 -0.00002 -0.00003 1.91169 A30 1.90260 -0.00000 -0.00002 -0.00002 -0.00005 1.90255 A31 1.93085 0.00001 0.00000 0.00009 0.00009 1.93094 A32 1.90761 0.00000 0.00004 -0.00002 0.00002 1.90763 A33 1.85855 -0.00000 0.00002 -0.00006 -0.00004 1.85852 D1 -0.84473 -0.00001 -0.00073 -0.00003 -0.00076 -0.84549 D2 2.29498 -0.00001 -0.00106 -0.00003 -0.00109 2.29389 D3 1.24144 0.00000 -0.00080 0.00012 -0.00069 1.24075 D4 -1.90203 0.00000 -0.00114 0.00012 -0.00102 -1.90305 D5 -3.01555 0.00000 -0.00056 -0.00000 -0.00056 -3.01611 D6 0.12416 0.00000 -0.00089 0.00000 -0.00089 0.12327 D7 0.89848 0.00000 0.00026 0.00009 0.00036 0.89884 D8 3.04427 0.00001 0.00024 0.00022 0.00045 3.04472 D9 -1.21169 -0.00000 0.00024 0.00012 0.00036 -1.21133 D10 -1.16938 -0.00000 0.00023 0.00005 0.00027 -1.16911 D11 0.97641 0.00000 0.00020 0.00017 0.00037 0.97678 D12 3.00363 -0.00001 0.00021 0.00007 0.00028 3.00391 D13 3.03411 0.00001 0.00016 0.00015 0.00031 3.03442 D14 -1.10328 0.00001 0.00013 0.00027 0.00040 -1.10288 D15 0.92394 0.00000 0.00014 0.00018 0.00032 0.92425 D16 0.84473 0.00001 0.00073 0.00003 0.00076 0.84549 D17 -1.24144 -0.00000 0.00080 -0.00012 0.00069 -1.24075 D18 3.01555 -0.00000 0.00056 0.00000 0.00056 3.01611 D19 -2.29498 0.00001 0.00106 0.00003 0.00109 -2.29389 D20 1.90203 -0.00000 0.00114 -0.00012 0.00102 1.90305 D21 -0.12416 -0.00000 0.00089 -0.00000 0.00089 -0.12327 D22 -0.89848 -0.00000 -0.00026 -0.00009 -0.00036 -0.89884 D23 1.21169 0.00000 -0.00024 -0.00012 -0.00036 1.21133 D24 -3.04427 -0.00001 -0.00024 -0.00022 -0.00045 -3.04472 D25 1.16938 0.00000 -0.00023 -0.00005 -0.00027 1.16911 D26 -3.00363 0.00001 -0.00021 -0.00007 -0.00028 -3.00391 D27 -0.97641 -0.00000 -0.00020 -0.00017 -0.00037 -0.97678 D28 -3.03411 -0.00001 -0.00016 -0.00015 -0.00031 -3.03442 D29 -0.92394 -0.00000 -0.00014 -0.00018 -0.00032 -0.92425 D30 1.10328 -0.00001 -0.00013 -0.00027 -0.00040 1.10288 D31 0.97818 0.00000 -0.00006 0.00008 0.00002 0.97820 D32 -1.13594 0.00000 -0.00007 0.00006 -0.00001 -1.13595 D33 3.11006 0.00000 -0.00004 -0.00000 -0.00004 3.11002 D34 -1.12907 0.00000 -0.00005 0.00011 0.00006 -1.12901 D35 3.03999 -0.00000 -0.00005 0.00009 0.00004 3.04003 D36 1.00281 -0.00000 -0.00002 0.00003 0.00000 1.00281 D37 3.11305 0.00000 -0.00010 0.00014 0.00005 3.11310 D38 0.99893 -0.00000 -0.00010 0.00012 0.00002 0.99895 D39 -1.03825 -0.00000 -0.00007 0.00006 -0.00001 -1.03827 D40 -0.97818 -0.00000 0.00006 -0.00008 -0.00002 -0.97820 D41 -3.11305 -0.00000 0.00010 -0.00014 -0.00005 -3.11310 D42 1.12907 -0.00000 0.00005 -0.00011 -0.00006 1.12901 D43 1.13594 -0.00000 0.00007 -0.00006 0.00001 1.13595 D44 -0.99893 0.00000 0.00010 -0.00012 -0.00002 -0.99895 D45 -3.03999 0.00000 0.00005 -0.00009 -0.00004 -3.04003 D46 -3.11006 -0.00000 0.00004 0.00000 0.00004 -3.11002 D47 1.03825 0.00000 0.00007 -0.00006 0.00001 1.03827 D48 -1.00281 0.00000 0.00002 -0.00003 -0.00000 -1.00281 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002574 0.001800 NO RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-4.181704D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001031 0.000002 0.004224 2 6 0 -0.007436 -0.009262 1.523112 3 6 0 1.361956 0.000002 2.180250 4 6 0 2.281027 1.081723 1.581513 5 6 0 2.338970 0.994284 0.053406 6 6 0 0.938791 1.081723 -0.561384 7 1 0 0.989347 0.989367 -1.649416 8 1 0 0.512706 2.069253 -0.352662 9 1 0 2.809218 0.048184 -0.241141 10 1 0 2.972035 1.792949 -0.343124 11 1 0 1.907272 2.069253 1.873782 12 1 0 3.282031 0.989367 2.010884 13 1 0 1.811854 -0.986634 2.008628 14 1 0 1.230521 0.121572 3.255862 15 8 0 -1.034159 -0.020823 2.166216 16 1 0 0.349736 -0.986634 -0.325662 17 1 0 -1.026158 0.121572 -0.346958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518930 0.000000 3 C 2.567649 1.518930 0.000000 4 C 2.977540 2.535886 1.540551 0.000000 5 C 2.542954 2.944955 2.542954 1.531703 0.000000 6 C 1.540551 2.535886 2.977540 2.528558 1.531703 7 H 2.166614 3.472142 3.972911 3.480785 2.172811 8 H 2.161733 2.847683 3.379151 2.800572 2.157704 9 H 2.821351 3.324067 2.821351 2.160846 1.096812 10 H 3.489187 3.950702 3.489187 2.165078 1.093560 11 H 3.379151 2.847683 2.161733 1.095595 2.157704 12 H 3.972911 3.472142 2.166614 1.093114 2.172811 13 H 2.877088 2.121508 1.097868 2.163481 2.832804 14 H 3.479173 2.133559 1.090410 2.197475 3.499429 15 O 2.396247 1.211560 2.396247 3.542308 4.107604 16 H 1.097868 2.121508 2.877088 3.412521 2.832804 17 H 1.090410 2.133559 3.479173 3.946943 3.499429 6 7 8 9 10 6 C 0.000000 7 H 1.093114 0.000000 8 H 1.095595 1.753542 0.000000 9 H 2.160846 2.486161 3.061229 0.000000 10 H 2.165078 2.506630 2.474820 1.755311 0.000000 11 H 2.800572 3.797587 2.627140 3.061229 2.474820 12 H 3.480785 4.319051 3.797587 2.486161 2.506630 13 H 3.412521 4.238205 4.074545 2.669652 3.821366 14 H 3.946943 4.987282 4.162951 3.837537 4.333482 15 O 3.542308 4.435551 3.620215 4.535601 5.063216 16 H 2.163481 2.462927 3.060348 2.669652 3.821366 17 H 2.197475 2.551809 2.482256 3.837537 4.333482 11 12 13 14 15 11 H 0.000000 12 H 1.753542 0.000000 13 H 3.060348 2.462927 0.000000 14 H 2.482256 2.551809 1.766822 0.000000 15 O 3.620215 4.435551 3.009554 2.517217 0.000000 16 H 4.074545 4.238205 2.754397 3.851132 3.009554 17 H 4.162951 4.987282 3.851132 4.251224 2.517217 16 17 16 H 0.000000 17 H 1.766822 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155683 0.500186 1.283825 2 6 0 -0.407715 1.084589 -0.000000 3 6 0 0.155683 0.500186 -1.283825 4 6 0 0.155683 -1.040241 -1.264279 5 6 0 0.822036 -1.591317 0.000000 6 6 0 0.155683 -1.040241 1.264279 7 1 0 0.657098 -1.417090 2.159525 8 1 0 -0.878772 -1.397736 1.313570 9 1 0 1.885268 -1.321996 0.000000 10 1 0 0.777978 -2.683989 0.000000 11 1 0 -0.878772 -1.397736 -1.313570 12 1 0 0.657098 -1.417090 -2.159525 13 1 0 1.189843 0.856707 -1.377198 14 1 0 -0.410034 0.900626 -2.125612 15 8 0 -1.250228 1.955249 -0.000000 16 1 0 1.189843 0.856707 1.377198 17 1 0 -0.410034 0.900626 2.125612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2088698 2.4857523 1.7385552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.3333793437 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.76D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000165 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988263101 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018388 0.000014575 -0.000017875 2 6 -0.000017622 0.000002199 0.000011038 3 6 0.000024107 0.000014575 -0.000008743 4 6 -0.000012714 -0.000017113 0.000010896 5 6 0.000021210 0.000008841 -0.000013285 6 6 -0.000015352 -0.000017113 0.000006684 7 1 -0.000005712 0.000003026 0.000006157 8 1 -0.000000317 0.000002554 -0.000001309 9 1 -0.000000307 0.000001385 0.000000192 10 1 -0.000008099 -0.000008920 0.000005073 11 1 0.000001039 0.000002554 0.000000856 12 1 -0.000008033 0.000003026 0.000002452 13 1 -0.000005771 -0.000000960 0.000006177 14 1 0.000005565 -0.000004133 0.000000630 15 8 0.000009831 0.000000598 -0.000006158 16 1 -0.000008077 -0.000000960 0.000002496 17 1 0.000001862 -0.000004133 -0.000005282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024107 RMS 0.000009655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019481 RMS 0.000004436 Search for a local minimum. Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.27D-08 DEPred=-4.18D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.37D-03 DXMaxT set to 3.60D-01 ITU= 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00505 0.00535 0.01624 0.02158 Eigenvalues --- 0.03328 0.04039 0.04047 0.04332 0.04788 Eigenvalues --- 0.04938 0.05498 0.05808 0.05991 0.06915 Eigenvalues --- 0.08081 0.08166 0.08248 0.08494 0.09217 Eigenvalues --- 0.09331 0.09648 0.12102 0.12452 0.16345 Eigenvalues --- 0.18150 0.22409 0.25000 0.27747 0.27933 Eigenvalues --- 0.27988 0.28654 0.29908 0.30133 0.31863 Eigenvalues --- 0.31893 0.31941 0.31943 0.31968 0.31994 Eigenvalues --- 0.32038 0.32063 0.32819 0.33351 0.99827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.84122325D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.20749 -0.20749 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007958 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.83D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87036 0.00001 0.00001 0.00003 0.00003 2.87039 R2 2.91122 -0.00002 -0.00002 -0.00006 -0.00007 2.91114 R3 2.07467 -0.00000 -0.00000 -0.00000 -0.00001 2.07466 R4 2.06058 -0.00000 0.00001 -0.00000 0.00000 2.06058 R5 2.87036 0.00001 0.00001 0.00003 0.00003 2.87039 R6 2.28952 -0.00001 -0.00000 -0.00001 -0.00001 2.28950 R7 2.91122 -0.00002 -0.00002 -0.00006 -0.00007 2.91114 R8 2.07467 -0.00000 -0.00000 -0.00000 -0.00001 2.07466 R9 2.06058 -0.00000 0.00001 -0.00000 0.00000 2.06058 R10 2.89450 0.00001 0.00001 0.00002 0.00003 2.89453 R11 2.07038 0.00000 0.00001 0.00000 0.00001 2.07039 R12 2.06569 -0.00001 -0.00000 -0.00001 -0.00002 2.06567 R13 2.89450 0.00001 0.00001 0.00002 0.00003 2.89453 R14 2.07267 -0.00000 0.00001 -0.00001 -0.00000 2.07267 R15 2.06653 -0.00001 -0.00001 -0.00003 -0.00004 2.06649 R16 2.06569 -0.00001 -0.00000 -0.00001 -0.00002 2.06567 R17 2.07038 0.00000 0.00001 0.00000 0.00001 2.07039 A1 1.95411 -0.00000 -0.00005 0.00001 -0.00005 1.95406 A2 1.87165 -0.00000 0.00003 -0.00003 -0.00000 1.87165 A3 1.89523 0.00000 0.00004 0.00001 0.00005 1.89528 A4 1.90265 0.00001 0.00002 0.00006 0.00008 1.90273 A5 1.95735 -0.00000 -0.00002 0.00000 -0.00002 1.95734 A6 1.87947 -0.00000 -0.00001 -0.00005 -0.00006 1.87940 A7 2.01394 0.00000 -0.00002 -0.00003 -0.00005 2.01389 A8 2.13462 -0.00000 0.00001 0.00001 0.00002 2.13465 A9 2.13462 -0.00000 0.00001 0.00001 0.00002 2.13465 A10 1.95411 -0.00000 -0.00005 0.00001 -0.00005 1.95406 A11 1.87165 -0.00000 0.00003 -0.00003 -0.00000 1.87165 A12 1.89523 0.00000 0.00004 0.00001 0.00005 1.89528 A13 1.90265 0.00001 0.00002 0.00006 0.00008 1.90273 A14 1.95735 -0.00000 -0.00002 0.00000 -0.00002 1.95734 A15 1.87947 -0.00000 -0.00001 -0.00005 -0.00006 1.87940 A16 1.95005 0.00000 0.00000 0.00003 0.00003 1.95007 A17 1.90255 -0.00000 -0.00001 0.00000 -0.00001 1.90254 A18 1.91169 -0.00000 -0.00001 0.00000 -0.00001 1.91168 A19 1.90763 -0.00000 0.00000 -0.00003 -0.00002 1.90761 A20 1.93094 0.00000 0.00002 0.00003 0.00005 1.93099 A21 1.85852 -0.00000 -0.00001 -0.00003 -0.00004 1.85847 A22 1.94185 -0.00000 -0.00001 -0.00005 -0.00006 1.94179 A23 1.91068 0.00000 0.00001 0.00001 0.00002 1.91070 A24 1.91980 0.00000 -0.00000 0.00001 0.00000 1.91980 A25 1.91068 0.00000 0.00001 0.00001 0.00002 1.91070 A26 1.91980 0.00000 -0.00000 0.00001 0.00000 1.91980 A27 1.85918 -0.00000 0.00000 0.00002 0.00002 1.85920 A28 1.95005 0.00000 0.00000 0.00003 0.00003 1.95007 A29 1.91169 -0.00000 -0.00001 0.00000 -0.00001 1.91168 A30 1.90255 -0.00000 -0.00001 0.00000 -0.00001 1.90254 A31 1.93094 0.00000 0.00002 0.00003 0.00005 1.93099 A32 1.90763 -0.00000 0.00000 -0.00003 -0.00002 1.90761 A33 1.85852 -0.00000 -0.00001 -0.00003 -0.00004 1.85847 D1 -0.84549 -0.00000 -0.00016 0.00001 -0.00015 -0.84564 D2 2.29389 -0.00000 -0.00023 0.00004 -0.00019 2.29370 D3 1.24075 0.00000 -0.00014 0.00006 -0.00008 1.24067 D4 -1.90305 0.00000 -0.00021 0.00009 -0.00012 -1.90317 D5 -3.01611 -0.00000 -0.00012 -0.00001 -0.00013 -3.01624 D6 0.12327 -0.00000 -0.00019 0.00002 -0.00017 0.12310 D7 0.89884 0.00000 0.00007 0.00002 0.00010 0.89893 D8 3.04472 0.00000 0.00009 0.00008 0.00017 3.04489 D9 -1.21133 0.00000 0.00008 0.00004 0.00011 -1.21122 D10 -1.16911 0.00000 0.00006 0.00002 0.00008 -1.16903 D11 0.97678 0.00000 0.00008 0.00007 0.00015 0.97693 D12 3.00391 -0.00000 0.00006 0.00003 0.00009 3.00400 D13 3.03442 0.00000 0.00006 0.00005 0.00011 3.03453 D14 -1.10288 0.00000 0.00008 0.00010 0.00019 -1.10269 D15 0.92425 0.00000 0.00007 0.00006 0.00013 0.92438 D16 0.84549 0.00000 0.00016 -0.00001 0.00015 0.84564 D17 -1.24075 -0.00000 0.00014 -0.00006 0.00008 -1.24067 D18 3.01611 0.00000 0.00012 0.00001 0.00013 3.01624 D19 -2.29389 0.00000 0.00023 -0.00004 0.00019 -2.29370 D20 1.90305 -0.00000 0.00021 -0.00009 0.00012 1.90317 D21 -0.12327 0.00000 0.00019 -0.00002 0.00017 -0.12310 D22 -0.89884 -0.00000 -0.00007 -0.00002 -0.00010 -0.89893 D23 1.21133 -0.00000 -0.00008 -0.00004 -0.00011 1.21122 D24 -3.04472 -0.00000 -0.00009 -0.00008 -0.00017 -3.04489 D25 1.16911 -0.00000 -0.00006 -0.00002 -0.00008 1.16903 D26 -3.00391 0.00000 -0.00006 -0.00003 -0.00009 -3.00400 D27 -0.97678 -0.00000 -0.00008 -0.00007 -0.00015 -0.97693 D28 -3.03442 -0.00000 -0.00006 -0.00005 -0.00011 -3.03453 D29 -0.92425 -0.00000 -0.00007 -0.00006 -0.00013 -0.92438 D30 1.10288 -0.00000 -0.00008 -0.00010 -0.00019 1.10269 D31 0.97820 -0.00000 0.00000 -0.00001 -0.00000 0.97820 D32 -1.13595 0.00000 -0.00000 0.00000 0.00000 -1.13595 D33 3.11002 -0.00000 -0.00001 -0.00003 -0.00004 3.10999 D34 -1.12901 -0.00000 0.00001 -0.00001 0.00000 -1.12900 D35 3.04003 -0.00000 0.00001 0.00000 0.00001 3.04004 D36 1.00281 -0.00000 0.00000 -0.00003 -0.00003 1.00279 D37 3.11310 -0.00000 0.00001 0.00003 0.00004 3.11314 D38 0.99895 0.00000 0.00000 0.00004 0.00005 0.99899 D39 -1.03827 -0.00000 -0.00000 0.00001 0.00001 -1.03826 D40 -0.97820 0.00000 -0.00000 0.00001 0.00000 -0.97820 D41 -3.11310 0.00000 -0.00001 -0.00003 -0.00004 -3.11314 D42 1.12901 0.00000 -0.00001 0.00001 -0.00000 1.12900 D43 1.13595 -0.00000 0.00000 -0.00000 -0.00000 1.13595 D44 -0.99895 -0.00000 -0.00000 -0.00004 -0.00005 -0.99899 D45 -3.04003 0.00000 -0.00001 -0.00000 -0.00001 -3.04004 D46 -3.11002 0.00000 0.00001 0.00003 0.00004 -3.10999 D47 1.03827 0.00000 0.00000 -0.00001 -0.00001 1.03826 D48 -1.00281 0.00000 -0.00000 0.00003 0.00003 -1.00279 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-6.509901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5406 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5189 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2116 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5317 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0956 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5317 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0968 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0936 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.962 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.2377 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.5886 -DE/DX = 0.0 ! ! A4 A(6,1,16) 109.0136 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.1482 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3902 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.3048 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.3048 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.962 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.2377 -DE/DX = 0.0 ! ! A12 A(2,3,14) 108.5886 -DE/DX = 0.0 ! ! A13 A(4,3,13) 109.0136 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.1482 -DE/DX = 0.0 ! ! A15 A(13,3,14) 107.6854 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.7294 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.0083 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.5318 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.2992 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.6348 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.4851 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.2597 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.474 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.9964 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.474 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.9964 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.5232 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.7294 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.5318 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.0083 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.6348 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.2992 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.4851 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.443 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 131.4301 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 71.09 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -109.0369 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -172.8104 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 7.0628 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.4996 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.4498 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -69.404 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -66.9849 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 55.9653 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) 172.1114 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 173.8595 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -63.1903 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 52.9559 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 48.443 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -71.09 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 172.8104 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -131.4301 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 109.0369 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) -7.0628 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -51.4996 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 69.404 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -174.4498 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 66.9849 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -172.1114 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) -55.9653 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -173.8595 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) -52.9559 -DE/DX = 0.0 ! ! D30 D(14,3,4,12) 63.1903 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 56.0469 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -65.0849 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 178.1913 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -64.6874 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 174.1809 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 57.457 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 178.3673 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 57.2356 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -59.4883 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -56.0469 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -178.3673 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 64.6874 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 65.0849 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) -57.2356 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -174.1809 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) -178.1913 -DE/DX = 0.0 ! ! D47 D(10,5,6,7) 59.4883 -DE/DX = 0.0 ! ! D48 D(10,5,6,8) -57.457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001031 0.000002 0.004224 2 6 0 -0.007436 -0.009262 1.523112 3 6 0 1.361956 0.000002 2.180250 4 6 0 2.281027 1.081723 1.581513 5 6 0 2.338970 0.994284 0.053406 6 6 0 0.938791 1.081723 -0.561384 7 1 0 0.989347 0.989367 -1.649416 8 1 0 0.512706 2.069253 -0.352662 9 1 0 2.809218 0.048184 -0.241141 10 1 0 2.972035 1.792949 -0.343124 11 1 0 1.907272 2.069253 1.873782 12 1 0 3.282031 0.989367 2.010884 13 1 0 1.811854 -0.986634 2.008628 14 1 0 1.230521 0.121572 3.255862 15 8 0 -1.034159 -0.020823 2.166216 16 1 0 0.349736 -0.986634 -0.325662 17 1 0 -1.026158 0.121572 -0.346958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518930 0.000000 3 C 2.567649 1.518930 0.000000 4 C 2.977540 2.535886 1.540551 0.000000 5 C 2.542954 2.944955 2.542954 1.531703 0.000000 6 C 1.540551 2.535886 2.977540 2.528558 1.531703 7 H 2.166614 3.472142 3.972911 3.480785 2.172811 8 H 2.161733 2.847683 3.379151 2.800572 2.157704 9 H 2.821351 3.324067 2.821351 2.160846 1.096812 10 H 3.489187 3.950702 3.489187 2.165078 1.093560 11 H 3.379151 2.847683 2.161733 1.095595 2.157704 12 H 3.972911 3.472142 2.166614 1.093114 2.172811 13 H 2.877088 2.121508 1.097868 2.163481 2.832804 14 H 3.479173 2.133559 1.090410 2.197475 3.499429 15 O 2.396247 1.211560 2.396247 3.542308 4.107604 16 H 1.097868 2.121508 2.877088 3.412521 2.832804 17 H 1.090410 2.133559 3.479173 3.946943 3.499429 6 7 8 9 10 6 C 0.000000 7 H 1.093114 0.000000 8 H 1.095595 1.753542 0.000000 9 H 2.160846 2.486161 3.061229 0.000000 10 H 2.165078 2.506630 2.474820 1.755311 0.000000 11 H 2.800572 3.797587 2.627140 3.061229 2.474820 12 H 3.480785 4.319051 3.797587 2.486161 2.506630 13 H 3.412521 4.238205 4.074545 2.669652 3.821366 14 H 3.946943 4.987282 4.162951 3.837537 4.333482 15 O 3.542308 4.435551 3.620215 4.535601 5.063216 16 H 2.163481 2.462927 3.060348 2.669652 3.821366 17 H 2.197475 2.551809 2.482256 3.837537 4.333482 11 12 13 14 15 11 H 0.000000 12 H 1.753542 0.000000 13 H 3.060348 2.462927 0.000000 14 H 2.482256 2.551809 1.766822 0.000000 15 O 3.620215 4.435551 3.009554 2.517217 0.000000 16 H 4.074545 4.238205 2.754397 3.851132 3.009554 17 H 4.162951 4.987282 3.851132 4.251224 2.517217 16 17 16 H 0.000000 17 H 1.766822 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155683 0.500186 1.283825 2 6 0 -0.407715 1.084589 -0.000000 3 6 0 0.155683 0.500186 -1.283825 4 6 0 0.155683 -1.040241 -1.264279 5 6 0 0.822036 -1.591317 0.000000 6 6 0 0.155683 -1.040241 1.264279 7 1 0 0.657098 -1.417090 2.159525 8 1 0 -0.878772 -1.397736 1.313570 9 1 0 1.885268 -1.321996 0.000000 10 1 0 0.777978 -2.683989 0.000000 11 1 0 -0.878772 -1.397736 -1.313570 12 1 0 0.657098 -1.417090 -2.159525 13 1 0 1.189843 0.856707 -1.377198 14 1 0 -0.410034 0.900626 -2.125612 15 8 0 -1.250228 1.955249 -0.000000 16 1 0 1.189843 0.856707 1.377198 17 1 0 -0.410034 0.900626 2.125612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2088698 2.4857523 1.7385552 ********************************************************************** 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") (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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 -- -19.11334 -10.25836 -10.18199 -10.18198 -10.17931 Alpha occ. eigenvalues -- -10.17929 -10.17848 -1.04609 -0.84047 -0.76357 Alpha occ. eigenvalues -- -0.73453 -0.63601 -0.59993 -0.53830 -0.48528 Alpha occ. eigenvalues -- -0.46812 -0.45754 -0.44639 -0.42746 -0.41305 Alpha occ. eigenvalues -- -0.39887 -0.36808 -0.36570 -0.33962 -0.33824 Alpha occ. eigenvalues -- -0.33479 -0.24822 Alpha virt. eigenvalues -- -0.03071 0.00425 0.01611 0.01715 0.02427 Alpha virt. eigenvalues -- 0.04302 0.04630 0.05585 0.06147 0.06577 Alpha virt. eigenvalues -- 0.08619 0.08830 0.09111 0.09907 0.10179 Alpha virt. eigenvalues -- 0.10336 0.10868 0.13269 0.14005 0.14173 Alpha virt. eigenvalues -- 0.15204 0.15829 0.15917 0.17354 0.17491 Alpha virt. eigenvalues -- 0.18812 0.19350 0.20525 0.21064 0.22478 Alpha virt. eigenvalues -- 0.22864 0.23757 0.24199 0.25474 0.26004 Alpha virt. eigenvalues -- 0.26967 0.27721 0.28472 0.30134 0.30761 Alpha virt. eigenvalues -- 0.31247 0.32371 0.33068 0.33399 0.37710 Alpha virt. eigenvalues -- 0.39217 0.41590 0.42309 0.43441 0.44144 Alpha virt. eigenvalues -- 0.47193 0.47979 0.49537 0.49644 0.51307 Alpha virt. eigenvalues -- 0.54762 0.55227 0.55729 0.58181 0.59874 Alpha virt. eigenvalues -- 0.60936 0.61994 0.63502 0.64212 0.65202 Alpha virt. eigenvalues -- 0.65523 0.65693 0.67507 0.68299 0.70853 Alpha virt. eigenvalues -- 0.71429 0.72297 0.72531 0.72870 0.75177 Alpha virt. eigenvalues -- 0.79209 0.80704 0.80895 0.85853 0.86673 Alpha virt. eigenvalues -- 0.88543 0.91672 0.92899 0.96919 0.98081 Alpha virt. eigenvalues -- 0.99853 1.06191 1.07589 1.08518 1.11188 Alpha virt. eigenvalues -- 1.14763 1.16356 1.18617 1.19268 1.22729 Alpha virt. eigenvalues -- 1.23005 1.25259 1.26095 1.26610 1.27897 Alpha virt. eigenvalues -- 1.30635 1.31446 1.31579 1.34494 1.34821 Alpha virt. eigenvalues -- 1.36294 1.36335 1.37983 1.41671 1.47604 Alpha virt. eigenvalues -- 1.47819 1.52051 1.53066 1.66460 1.72270 Alpha virt. eigenvalues -- 1.73127 1.75273 1.76179 1.77137 1.78039 Alpha virt. eigenvalues -- 1.83742 1.87732 1.92208 1.92999 1.96384 Alpha virt. eigenvalues -- 1.99113 2.00663 2.06240 2.12546 2.16016 Alpha virt. eigenvalues -- 2.18065 2.19719 2.20683 2.25435 2.29661 Alpha virt. eigenvalues -- 2.30738 2.31282 2.32087 2.33393 2.34474 Alpha virt. eigenvalues -- 2.35093 2.47722 2.48476 2.48896 2.53847 Alpha virt. eigenvalues -- 2.55370 2.56239 2.57126 2.65429 2.69870 Alpha virt. eigenvalues -- 2.72277 2.73858 2.73992 2.80164 2.81522 Alpha virt. eigenvalues -- 2.82476 2.83411 2.84365 2.91132 2.94129 Alpha virt. eigenvalues -- 2.95032 2.96887 3.02330 3.21823 3.26080 Alpha virt. eigenvalues -- 3.26360 3.28113 3.30962 3.33362 3.33385 Alpha virt. eigenvalues -- 3.38767 3.42026 3.43631 3.44630 3.46819 Alpha virt. eigenvalues -- 3.49355 3.49837 3.52354 3.52658 3.56107 Alpha virt. eigenvalues -- 3.58326 3.59566 3.61179 3.65423 3.65434 Alpha virt. eigenvalues -- 3.67559 3.68411 3.69994 3.70221 3.72943 Alpha virt. eigenvalues -- 3.77386 3.82764 3.85424 3.88404 3.96609 Alpha virt. eigenvalues -- 3.98861 4.21083 4.21988 4.22875 4.27495 Alpha virt. eigenvalues -- 4.28376 4.30282 4.37971 4.44582 4.49901 Alpha virt. eigenvalues -- 4.51132 4.55130 5.10805 5.34502 6.00425 Alpha virt. eigenvalues -- 6.83142 6.85099 7.07200 7.23526 7.25035 Alpha virt. eigenvalues -- 23.83232 23.96138 23.96570 24.00345 24.05014 Alpha virt. eigenvalues -- 24.06083 50.03243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145026 0.252304 -0.064150 0.021441 -0.082521 0.260930 2 C 0.252304 4.891623 0.252304 -0.055983 0.079032 -0.055983 3 C -0.064150 0.252304 5.145026 0.260930 -0.082521 0.021441 4 C 0.021441 -0.055983 0.260930 5.132150 0.163075 0.000598 5 C -0.082521 0.079032 -0.082521 0.163075 5.240125 0.163075 6 C 0.260930 -0.055983 0.021441 0.000598 0.163075 5.132150 7 H -0.024444 0.005018 -0.010591 0.015436 -0.034909 0.406118 8 H -0.060337 -0.004412 0.013612 -0.012478 -0.038360 0.442515 9 H -0.001088 0.003869 -0.001088 -0.066121 0.472005 -0.066121 10 H 0.011788 -0.009122 0.011788 -0.024456 0.394295 -0.024456 11 H 0.013612 -0.004412 -0.060337 0.442515 -0.038360 -0.012478 12 H -0.010591 0.005018 -0.024444 0.406118 -0.034909 0.015436 13 H 0.010682 -0.050939 0.432783 -0.063966 0.003820 0.002485 14 H -0.008177 -0.042813 0.432283 -0.021424 0.009314 -0.006149 15 O -0.071018 0.463536 -0.071018 -0.027218 0.006984 -0.027218 16 H 0.432783 -0.050939 0.010682 0.002485 0.003820 -0.063966 17 H 0.432283 -0.042813 -0.008177 -0.006149 0.009314 -0.021424 7 8 9 10 11 12 1 C -0.024444 -0.060337 -0.001088 0.011788 0.013612 -0.010591 2 C 0.005018 -0.004412 0.003869 -0.009122 -0.004412 0.005018 3 C -0.010591 0.013612 -0.001088 0.011788 -0.060337 -0.024444 4 C 0.015436 -0.012478 -0.066121 -0.024456 0.442515 0.406118 5 C -0.034909 -0.038360 0.472005 0.394295 -0.038360 -0.034909 6 C 0.406118 0.442515 -0.066121 -0.024456 -0.012478 0.015436 7 H 0.598718 -0.037977 -0.006390 -0.004445 -0.000010 -0.000441 8 H -0.037977 0.583069 0.007239 -0.007463 0.000283 -0.000010 9 H -0.006390 0.007239 0.593074 -0.039128 0.007239 -0.006390 10 H -0.004445 -0.007463 -0.039128 0.596112 -0.007463 -0.004445 11 H -0.000010 0.000283 0.007239 -0.007463 0.583069 -0.037977 12 H -0.000441 -0.000010 -0.006390 -0.004445 -0.037977 0.598718 13 H 0.000038 -0.000395 0.000408 -0.000128 0.007420 -0.008999 14 H 0.000111 -0.000018 0.000001 -0.000273 -0.005645 -0.004374 15 O -0.000759 0.000864 -0.000442 0.000164 0.000864 -0.000759 16 H -0.008999 0.007420 0.000408 -0.000128 -0.000395 0.000038 17 H -0.004374 -0.005645 0.000001 -0.000273 -0.000018 0.000111 13 14 15 16 17 1 C 0.010682 -0.008177 -0.071018 0.432783 0.432283 2 C -0.050939 -0.042813 0.463536 -0.050939 -0.042813 3 C 0.432783 0.432283 -0.071018 0.010682 -0.008177 4 C -0.063966 -0.021424 -0.027218 0.002485 -0.006149 5 C 0.003820 0.009314 0.006984 0.003820 0.009314 6 C 0.002485 -0.006149 -0.027218 -0.063966 -0.021424 7 H 0.000038 0.000111 -0.000759 -0.008999 -0.004374 8 H -0.000395 -0.000018 0.000864 0.007420 -0.005645 9 H 0.000408 0.000001 -0.000442 0.000408 0.000001 10 H -0.000128 -0.000273 0.000164 -0.000128 -0.000273 11 H 0.007420 -0.005645 0.000864 -0.000395 -0.000018 12 H -0.008999 -0.004374 -0.000759 0.000038 0.000111 13 H 0.577730 -0.032795 0.000650 -0.002538 0.000012 14 H -0.032795 0.549195 0.001006 0.000012 -0.000203 15 O 0.000650 0.001006 8.160705 0.000650 0.001006 16 H -0.002538 0.000012 0.000650 0.577730 -0.032795 17 H 0.000012 -0.000203 0.001006 -0.032795 0.549195 Mulliken charges: 1 1 C -0.258521 2 C 0.364714 3 C -0.258521 4 C -0.166951 5 C -0.233278 6 C -0.166951 7 H 0.107901 8 H 0.112092 9 H 0.102525 10 H 0.107633 11 H 0.112092 12 H 0.107901 13 H 0.123733 14 H 0.129948 15 O -0.437999 16 H 0.123733 17 H 0.129948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004839 2 C 0.364714 3 C -0.004839 4 C 0.053042 5 C -0.023120 6 C 0.053042 15 O -0.437999 Electronic spatial extent (au): = 749.5434 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2270 Y= -2.6170 Z= -0.0000 Tot= 3.4363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0621 YY= -49.6520 ZZ= -41.9681 XY= 5.1958 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1681 YY= -3.7579 ZZ= 3.9259 XY= 5.1958 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3930 YYY= -9.9839 ZZZ= -0.0000 XYY= 9.4603 XXY= -4.5128 XXZ= 0.0000 XZZ= -0.8718 YZZ= 2.3857 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4193 YYYY= -494.2918 ZZZZ= -356.9049 XXXY= 89.7287 XXXZ= -0.0000 YYYX= 100.2609 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -121.3216 XXZZ= -88.5543 YYZZ= -139.0340 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 24.0451 N-N= 3.093333793437D+02 E-N=-1.340062981106D+03 KE= 3.086271812560D+02 Symmetry A' KE= 2.222673820642D+02 Symmetry A" KE= 8.635979919186D+01 B after Tr= 0.004191 -0.009517 -0.002625 Rot= 0.999997 -0.001210 0.000000 -0.001932 Ang= -0.26 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 O,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51893023 B2=1.51893023 B3=1.54055066 B4=1.53170251 B5=1.54055066 B6=1.09311417 B7=1.09559548 B8=1.0968118 B9=1.09356044 B10=1.09559548 B11=1.09311417 B12=1.0978677 B13=1.09041029 B14=1.21156006 B15=1.0978677 B16=1.09041029 A1=115.39023022 A2=111.96202116 A3=111.72939554 A4=111.96202116 A5=109.53178798 A6=109.00830442 A7=109.47396628 A8=109.99637936 A9=109.00830442 A10=109.53178798 A11=107.23770618 A12=108.58857865 A13=122.30482147 A14=107.23770618 A15=108.58857865 D1=48.44302276 D2=-51.4996224 D3=-48.44302276 D4=174.4498317 D5=-69.40400347 D6=65.08488896 D7=-178.19125948 D8=69.40400347 D9=-174.4498317 D10=-71.08996385 D11=172.81036736 D12=131.43013736 D13=71.08996385 D14=-172.81036736 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H10O1\BESSELMAN\08-Fe b-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H10O cy clohexanone\\0,1\C,-0.0010305922,0.0000023065,0.0042238734\C,-0.007435 7144,-0.0092622341,1.5231123458\C,1.3619558606,0.0000023068,2.18025002 65\C,2.2810268448,1.0817225604,1.5815128924\C,2.3389696439,0.994283710 6,0.0534063351\C,0.9387912425,1.0817225601,-0.5613842494\H,0.989347190 4,0.9893672698,-1.6494160423\H,0.5127059186,2.0692526464,-0.3526617318 \H,2.8092176559,0.0481837776,-0.2411405244\H,2.9720352473,1.7929490144 ,-0.3431237526\H,1.907272215,2.0692526467,1.8737820651\H,3.2820309606, 0.9893672702,2.0108843475\H,1.8118537284,-0.9866340616,2.0086281143\H, 1.2305212194,0.1215720874,3.2558616332\O,-1.0341594823,-0.0208229207,2 .1662160991\H,0.3497360464,-0.9866340619,-0.3256623757\H,-1.0261583719 ,0.1215720869,-0.3469576023\\Version=ES64L-G16RevC.01\State=1-A'\HF=-3 09.9882631\RMSD=3.708e-09\RMSF=9.655e-06\Dipole=1.14266,0.0992103,-0.7 157221\Quadrupole=-3.0130654,2.4215048,0.5915606,-1.0857506,3.7155406, 0.6800761\PG=CS [SG(C2H2O1),X(C4H8)]\\@ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 11 minutes 41.9 seconds. Elapsed time: 0 days 0 hours 11 minutes 43.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:51:58 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 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=-5,116=1,140=1/1,2,3; 4/5=101/1; 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=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" -------------------- C6H10O cyclohexanone -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0010305922,0.0000023065,0.0042238734 C,0,-0.0074357144,-0.0092622341,1.5231123458 C,0,1.3619558606,0.0000023068,2.1802500265 C,0,2.2810268448,1.0817225604,1.5815128924 C,0,2.3389696439,0.9942837106,0.0534063351 C,0,0.9387912425,1.0817225601,-0.5613842494 H,0,0.9893471904,0.9893672698,-1.6494160423 H,0,0.5127059186,2.0692526464,-0.3526617318 H,0,2.8092176559,0.0481837776,-0.2411405244 H,0,2.9720352473,1.7929490144,-0.3431237526 H,0,1.907272215,2.0692526467,1.8737820651 H,0,3.2820309606,0.9893672702,2.0108843475 H,0,1.8118537284,-0.9866340616,2.0086281143 H,0,1.2305212194,0.1215720874,3.2558616332 O,0,-1.0341594823,-0.0208229207,2.1662160991 H,0,0.3497360464,-0.9866340619,-0.3256623757 H,0,-1.0261583719,0.1215720869,-0.3469576023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5406 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5189 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2116 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5406 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5317 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0956 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5317 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0931 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.962 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 107.2377 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.5886 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 109.0136 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 112.1482 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.6854 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.3902 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 122.3048 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 122.3048 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.962 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 107.2377 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 108.5886 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 109.0136 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 112.1482 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 107.6854 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.7294 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 109.0083 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 109.5318 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 109.2992 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 110.6348 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 106.4851 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.2597 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.474 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 109.9964 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 109.474 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 109.9964 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.5232 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.7294 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.5318 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.0083 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.6348 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 109.2992 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.4851 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -48.443 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 131.4301 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 71.09 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) -109.0369 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -172.8104 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 7.0628 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 51.4996 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 174.4498 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -69.404 calculate D2E/DX2 analytically ! ! D10 D(16,1,6,5) -66.9849 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 55.9653 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) 172.1114 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) 173.8595 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) -63.1903 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 52.9559 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 48.443 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -71.09 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 172.8104 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,4) -131.4301 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,13) 109.0369 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,14) -7.0628 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -51.4996 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 69.404 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -174.4498 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 66.9849 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,11) -172.1114 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,12) -55.9653 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -173.8595 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,11) -52.9559 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,12) 63.1903 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 56.0469 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -65.0849 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 178.1913 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -64.6874 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 174.1809 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,10) 57.457 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,6) 178.3673 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,9) 57.2356 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,10) -59.4883 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -56.0469 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -178.3673 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,8) 64.6874 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 65.0849 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,7) -57.2356 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,8) -174.1809 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,1) -178.1913 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,7) 59.4883 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,8) -57.457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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 -0.001031 0.000002 0.004224 2 6 0 -0.007436 -0.009262 1.523112 3 6 0 1.361956 0.000002 2.180250 4 6 0 2.281027 1.081723 1.581513 5 6 0 2.338970 0.994284 0.053406 6 6 0 0.938791 1.081723 -0.561384 7 1 0 0.989347 0.989367 -1.649416 8 1 0 0.512706 2.069253 -0.352662 9 1 0 2.809218 0.048184 -0.241141 10 1 0 2.972035 1.792949 -0.343124 11 1 0 1.907272 2.069253 1.873782 12 1 0 3.282031 0.989367 2.010884 13 1 0 1.811854 -0.986634 2.008628 14 1 0 1.230521 0.121572 3.255862 15 8 0 -1.034159 -0.020823 2.166216 16 1 0 0.349736 -0.986634 -0.325662 17 1 0 -1.026158 0.121572 -0.346958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518930 0.000000 3 C 2.567649 1.518930 0.000000 4 C 2.977540 2.535886 1.540551 0.000000 5 C 2.542954 2.944955 2.542954 1.531703 0.000000 6 C 1.540551 2.535886 2.977540 2.528558 1.531703 7 H 2.166614 3.472142 3.972911 3.480785 2.172811 8 H 2.161733 2.847683 3.379151 2.800572 2.157704 9 H 2.821351 3.324067 2.821351 2.160846 1.096812 10 H 3.489187 3.950702 3.489187 2.165078 1.093560 11 H 3.379151 2.847683 2.161733 1.095595 2.157704 12 H 3.972911 3.472142 2.166614 1.093114 2.172811 13 H 2.877088 2.121508 1.097868 2.163481 2.832804 14 H 3.479173 2.133559 1.090410 2.197475 3.499429 15 O 2.396247 1.211560 2.396247 3.542308 4.107604 16 H 1.097868 2.121508 2.877088 3.412521 2.832804 17 H 1.090410 2.133559 3.479173 3.946943 3.499429 6 7 8 9 10 6 C 0.000000 7 H 1.093114 0.000000 8 H 1.095595 1.753542 0.000000 9 H 2.160846 2.486161 3.061229 0.000000 10 H 2.165078 2.506630 2.474820 1.755311 0.000000 11 H 2.800572 3.797587 2.627140 3.061229 2.474820 12 H 3.480785 4.319051 3.797587 2.486161 2.506630 13 H 3.412521 4.238205 4.074545 2.669652 3.821366 14 H 3.946943 4.987282 4.162951 3.837537 4.333482 15 O 3.542308 4.435551 3.620215 4.535601 5.063216 16 H 2.163481 2.462927 3.060348 2.669652 3.821366 17 H 2.197475 2.551809 2.482256 3.837537 4.333482 11 12 13 14 15 11 H 0.000000 12 H 1.753542 0.000000 13 H 3.060348 2.462927 0.000000 14 H 2.482256 2.551809 1.766822 0.000000 15 O 3.620215 4.435551 3.009554 2.517217 0.000000 16 H 4.074545 4.238205 2.754397 3.851132 3.009554 17 H 4.162951 4.987282 3.851132 4.251224 2.517217 16 17 16 H 0.000000 17 H 1.766822 0.000000 Stoichiometry C6H10O Framework group CS[SG(C2H2O),X(C4H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155683 0.500186 1.283825 2 6 0 -0.407715 1.084589 -0.000000 3 6 0 0.155683 0.500186 -1.283825 4 6 0 0.155683 -1.040241 -1.264279 5 6 0 0.822036 -1.591317 0.000000 6 6 0 0.155683 -1.040241 1.264279 7 1 0 0.657098 -1.417090 2.159525 8 1 0 -0.878772 -1.397736 1.313570 9 1 0 1.885268 -1.321996 0.000000 10 1 0 0.777978 -2.683989 0.000000 11 1 0 -0.878772 -1.397736 -1.313570 12 1 0 0.657098 -1.417090 -2.159525 13 1 0 1.189843 0.856707 -1.377198 14 1 0 -0.410034 0.900626 -2.125612 15 8 0 -1.250228 1.955249 -0.000000 16 1 0 1.189843 0.856707 1.377198 17 1 0 -0.410034 0.900626 2.125612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2088698 2.4857523 1.7385552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 155 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 145 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 249 basis functions, 374 primitive gaussians, 263 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 309.3333793437 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 249 RedAO= T EigKep= 2.76D-05 NBF= 145 104 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 145 104 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105287/Gau-465386.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -309.988263101 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 249 NBasis= 249 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 249 NOA= 27 NOB= 27 NVA= 222 NVB= 222 **** Warning!!: The largest alpha MO coefficient is 0.56455373D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.66D-14 2.78D-09 XBig12= 4.94D+01 1.98D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.66D-14 2.78D-09 XBig12= 9.63D+00 7.13D-01. 36 vectors produced by pass 2 Test12= 1.66D-14 2.78D-09 XBig12= 2.37D-01 6.63D-02. 36 vectors produced by pass 3 Test12= 1.66D-14 2.78D-09 XBig12= 1.25D-03 5.26D-03. 36 vectors produced by pass 4 Test12= 1.66D-14 2.78D-09 XBig12= 3.88D-06 2.32D-04. 33 vectors produced by pass 5 Test12= 1.66D-14 2.78D-09 XBig12= 8.64D-09 1.27D-05. 10 vectors produced by pass 6 Test12= 1.66D-14 2.78D-09 XBig12= 1.39D-11 4.79D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 2.78D-09 XBig12= 2.31D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 226 with 36 vectors. Isotropic polarizability for W= 0.000000 71.41 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") (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") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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 -- -19.11334 -10.25836 -10.18199 -10.18198 -10.17931 Alpha occ. eigenvalues -- -10.17929 -10.17848 -1.04609 -0.84047 -0.76357 Alpha occ. eigenvalues -- -0.73453 -0.63601 -0.59993 -0.53830 -0.48528 Alpha occ. eigenvalues -- -0.46812 -0.45754 -0.44639 -0.42746 -0.41305 Alpha occ. eigenvalues -- -0.39887 -0.36808 -0.36570 -0.33962 -0.33824 Alpha occ. eigenvalues -- -0.33479 -0.24822 Alpha virt. eigenvalues -- -0.03071 0.00425 0.01611 0.01715 0.02427 Alpha virt. eigenvalues -- 0.04302 0.04630 0.05585 0.06147 0.06577 Alpha virt. eigenvalues -- 0.08619 0.08830 0.09111 0.09907 0.10179 Alpha virt. eigenvalues -- 0.10336 0.10868 0.13269 0.14005 0.14173 Alpha virt. eigenvalues -- 0.15204 0.15829 0.15917 0.17354 0.17491 Alpha virt. eigenvalues -- 0.18812 0.19350 0.20525 0.21064 0.22478 Alpha virt. eigenvalues -- 0.22864 0.23757 0.24199 0.25474 0.26004 Alpha virt. eigenvalues -- 0.26967 0.27721 0.28472 0.30134 0.30761 Alpha virt. eigenvalues -- 0.31247 0.32371 0.33068 0.33399 0.37710 Alpha virt. eigenvalues -- 0.39217 0.41590 0.42309 0.43441 0.44144 Alpha virt. eigenvalues -- 0.47193 0.47979 0.49537 0.49644 0.51307 Alpha virt. eigenvalues -- 0.54762 0.55227 0.55729 0.58181 0.59875 Alpha virt. eigenvalues -- 0.60936 0.61994 0.63502 0.64212 0.65202 Alpha virt. eigenvalues -- 0.65523 0.65693 0.67507 0.68299 0.70853 Alpha virt. eigenvalues -- 0.71429 0.72297 0.72531 0.72870 0.75177 Alpha virt. eigenvalues -- 0.79209 0.80704 0.80895 0.85853 0.86673 Alpha virt. eigenvalues -- 0.88543 0.91672 0.92899 0.96919 0.98081 Alpha virt. eigenvalues -- 0.99853 1.06191 1.07589 1.08518 1.11188 Alpha virt. eigenvalues -- 1.14763 1.16356 1.18617 1.19268 1.22729 Alpha virt. eigenvalues -- 1.23005 1.25259 1.26095 1.26610 1.27897 Alpha virt. eigenvalues -- 1.30635 1.31446 1.31579 1.34494 1.34821 Alpha virt. eigenvalues -- 1.36294 1.36335 1.37983 1.41671 1.47604 Alpha virt. eigenvalues -- 1.47819 1.52051 1.53066 1.66460 1.72270 Alpha virt. eigenvalues -- 1.73127 1.75273 1.76179 1.77137 1.78039 Alpha virt. eigenvalues -- 1.83742 1.87732 1.92208 1.92999 1.96384 Alpha virt. eigenvalues -- 1.99113 2.00663 2.06240 2.12546 2.16016 Alpha virt. eigenvalues -- 2.18065 2.19719 2.20683 2.25435 2.29661 Alpha virt. eigenvalues -- 2.30738 2.31282 2.32087 2.33393 2.34474 Alpha virt. eigenvalues -- 2.35093 2.47722 2.48476 2.48896 2.53847 Alpha virt. eigenvalues -- 2.55370 2.56239 2.57126 2.65429 2.69870 Alpha virt. eigenvalues -- 2.72277 2.73858 2.73992 2.80164 2.81522 Alpha virt. eigenvalues -- 2.82476 2.83411 2.84365 2.91132 2.94129 Alpha virt. eigenvalues -- 2.95032 2.96887 3.02330 3.21823 3.26080 Alpha virt. eigenvalues -- 3.26360 3.28113 3.30962 3.33362 3.33385 Alpha virt. eigenvalues -- 3.38767 3.42026 3.43631 3.44630 3.46819 Alpha virt. eigenvalues -- 3.49355 3.49837 3.52354 3.52658 3.56107 Alpha virt. eigenvalues -- 3.58326 3.59566 3.61179 3.65423 3.65434 Alpha virt. eigenvalues -- 3.67559 3.68411 3.69994 3.70221 3.72943 Alpha virt. eigenvalues -- 3.77386 3.82764 3.85424 3.88404 3.96609 Alpha virt. eigenvalues -- 3.98861 4.21083 4.21988 4.22875 4.27495 Alpha virt. eigenvalues -- 4.28376 4.30282 4.37971 4.44582 4.49901 Alpha virt. eigenvalues -- 4.51132 4.55130 5.10805 5.34502 6.00425 Alpha virt. eigenvalues -- 6.83142 6.85099 7.07200 7.23526 7.25035 Alpha virt. eigenvalues -- 23.83232 23.96138 23.96570 24.00345 24.05014 Alpha virt. eigenvalues -- 24.06083 50.03243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145026 0.252304 -0.064150 0.021441 -0.082522 0.260930 2 C 0.252304 4.891623 0.252304 -0.055983 0.079032 -0.055983 3 C -0.064150 0.252304 5.145026 0.260930 -0.082522 0.021441 4 C 0.021441 -0.055983 0.260930 5.132150 0.163075 0.000598 5 C -0.082522 0.079032 -0.082522 0.163075 5.240124 0.163075 6 C 0.260930 -0.055983 0.021441 0.000598 0.163075 5.132150 7 H -0.024444 0.005018 -0.010591 0.015436 -0.034909 0.406118 8 H -0.060337 -0.004412 0.013612 -0.012478 -0.038360 0.442515 9 H -0.001088 0.003869 -0.001088 -0.066121 0.472005 -0.066121 10 H 0.011788 -0.009122 0.011788 -0.024456 0.394295 -0.024456 11 H 0.013612 -0.004412 -0.060337 0.442515 -0.038360 -0.012478 12 H -0.010591 0.005018 -0.024444 0.406118 -0.034909 0.015436 13 H 0.010682 -0.050939 0.432783 -0.063966 0.003820 0.002485 14 H -0.008177 -0.042813 0.432283 -0.021424 0.009314 -0.006149 15 O -0.071018 0.463536 -0.071018 -0.027218 0.006984 -0.027218 16 H 0.432783 -0.050939 0.010682 0.002485 0.003820 -0.063966 17 H 0.432283 -0.042813 -0.008177 -0.006149 0.009314 -0.021424 7 8 9 10 11 12 1 C -0.024444 -0.060337 -0.001088 0.011788 0.013612 -0.010591 2 C 0.005018 -0.004412 0.003869 -0.009122 -0.004412 0.005018 3 C -0.010591 0.013612 -0.001088 0.011788 -0.060337 -0.024444 4 C 0.015436 -0.012478 -0.066121 -0.024456 0.442515 0.406118 5 C -0.034909 -0.038360 0.472005 0.394295 -0.038360 -0.034909 6 C 0.406118 0.442515 -0.066121 -0.024456 -0.012478 0.015436 7 H 0.598718 -0.037977 -0.006390 -0.004445 -0.000010 -0.000441 8 H -0.037977 0.583069 0.007239 -0.007463 0.000283 -0.000010 9 H -0.006390 0.007239 0.593074 -0.039128 0.007239 -0.006390 10 H -0.004445 -0.007463 -0.039128 0.596112 -0.007463 -0.004445 11 H -0.000010 0.000283 0.007239 -0.007463 0.583069 -0.037977 12 H -0.000441 -0.000010 -0.006390 -0.004445 -0.037977 0.598718 13 H 0.000038 -0.000395 0.000408 -0.000128 0.007420 -0.008999 14 H 0.000111 -0.000018 0.000001 -0.000273 -0.005645 -0.004375 15 O -0.000759 0.000864 -0.000442 0.000164 0.000864 -0.000759 16 H -0.008999 0.007420 0.000408 -0.000128 -0.000395 0.000038 17 H -0.004375 -0.005645 0.000001 -0.000273 -0.000018 0.000111 13 14 15 16 17 1 C 0.010682 -0.008177 -0.071018 0.432783 0.432283 2 C -0.050939 -0.042813 0.463536 -0.050939 -0.042813 3 C 0.432783 0.432283 -0.071018 0.010682 -0.008177 4 C -0.063966 -0.021424 -0.027218 0.002485 -0.006149 5 C 0.003820 0.009314 0.006984 0.003820 0.009314 6 C 0.002485 -0.006149 -0.027218 -0.063966 -0.021424 7 H 0.000038 0.000111 -0.000759 -0.008999 -0.004375 8 H -0.000395 -0.000018 0.000864 0.007420 -0.005645 9 H 0.000408 0.000001 -0.000442 0.000408 0.000001 10 H -0.000128 -0.000273 0.000164 -0.000128 -0.000273 11 H 0.007420 -0.005645 0.000864 -0.000395 -0.000018 12 H -0.008999 -0.004375 -0.000759 0.000038 0.000111 13 H 0.577730 -0.032795 0.000650 -0.002538 0.000012 14 H -0.032795 0.549195 0.001006 0.000012 -0.000203 15 O 0.000650 0.001006 8.160705 0.000650 0.001006 16 H -0.002538 0.000012 0.000650 0.577730 -0.032795 17 H 0.000012 -0.000203 0.001006 -0.032795 0.549195 Mulliken charges: 1 1 C -0.258520 2 C 0.364713 3 C -0.258520 4 C -0.166951 5 C -0.233277 6 C -0.166951 7 H 0.107901 8 H 0.112092 9 H 0.102525 10 H 0.107633 11 H 0.112092 12 H 0.107901 13 H 0.123733 14 H 0.129948 15 O -0.437999 16 H 0.123733 17 H 0.129948 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004839 2 C 0.364713 3 C -0.004839 4 C 0.053042 5 C -0.023120 6 C 0.053042 15 O -0.437999 APT charges: 1 1 C -0.062387 2 C 0.761060 3 C -0.062387 4 C 0.127853 5 C 0.090193 6 C 0.127853 7 H -0.042370 8 H -0.037294 9 H -0.043031 10 H -0.039437 11 H -0.037294 12 H -0.042370 13 H -0.006485 14 H -0.014174 15 O -0.699071 16 H -0.006485 17 H -0.014174 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.083046 2 C 0.761060 3 C -0.083046 4 C 0.048189 5 C 0.007725 6 C 0.048189 15 O -0.699071 Electronic spatial extent (au): = 749.5434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2270 Y= -2.6170 Z= 0.0000 Tot= 3.4363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0621 YY= -49.6520 ZZ= -41.9681 XY= 5.1958 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1681 YY= -3.7579 ZZ= 3.9259 XY= 5.1958 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3930 YYY= -9.9839 ZZZ= 0.0000 XYY= 9.4603 XXY= -4.5128 XXZ= 0.0000 XZZ= -0.8718 YZZ= 2.3857 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4194 YYYY= -494.2919 ZZZZ= -356.9050 XXXY= 89.7287 XXXZ= -0.0000 YYYX= 100.2609 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -121.3216 XXZZ= -88.5543 YYZZ= -139.0340 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 24.0451 N-N= 3.093333793437D+02 E-N=-1.340062975808D+03 KE= 3.086271798342D+02 Symmetry A' KE= 2.222673811767D+02 Symmetry A" KE= 8.635979865753D+01 Exact polarizability: 65.326 -8.609 75.444 -0.000 0.000 73.457 Approx polarizability: 101.524 -10.321 103.056 0.000 0.000 96.409 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1170 -4.8870 -1.4314 -0.0008 -0.0002 0.0012 Low frequencies --- 93.3586 181.4221 305.6070 Diagonal vibrational polarizability: 9.1170000 7.2335258 4.1215072 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 -- 93.3581 181.4220 305.6070 Red. masses -- 3.7593 1.9521 1.8393 Frc consts -- 0.0193 0.0379 0.1012 IR Inten -- 4.0420 0.7749 0.2439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.08 0.02 0.11 0.02 -0.04 0.03 -0.01 0.03 2 6 -0.07 -0.01 -0.00 -0.00 -0.00 0.01 0.09 -0.01 0.00 3 6 -0.18 -0.08 -0.02 -0.11 -0.02 -0.04 0.03 -0.01 -0.03 4 6 0.03 -0.08 0.01 0.14 -0.03 -0.03 -0.11 -0.01 0.05 5 6 0.15 0.05 0.00 -0.00 -0.00 0.06 0.09 0.14 -0.00 6 6 0.03 -0.08 -0.01 -0.14 0.03 -0.03 -0.11 -0.01 -0.05 7 1 0.05 -0.02 -0.00 -0.34 -0.07 0.04 -0.32 -0.12 0.02 8 1 0.09 -0.24 -0.06 -0.21 0.19 -0.21 -0.14 0.06 -0.31 9 1 0.10 0.26 0.00 0.00 -0.00 0.20 0.01 0.46 0.00 10 1 0.37 0.04 -0.00 -0.00 -0.00 0.05 0.41 0.12 0.00 11 1 0.09 -0.24 0.06 0.21 -0.19 -0.21 -0.14 0.06 0.31 12 1 0.05 -0.02 0.00 0.34 0.07 0.04 -0.32 -0.12 -0.02 13 1 -0.24 0.05 -0.16 -0.19 0.15 -0.19 0.06 -0.12 -0.10 14 1 -0.31 -0.17 0.02 -0.28 -0.14 0.02 0.00 0.02 0.01 15 8 0.18 0.24 0.00 -0.00 0.00 0.08 0.02 -0.08 0.00 16 1 -0.24 0.05 0.16 0.19 -0.15 -0.19 0.06 -0.12 0.10 17 1 -0.31 -0.17 -0.02 0.28 0.14 0.02 0.00 0.02 -0.01 4 5 6 A' A" A' Frequencies -- 406.9282 419.3301 481.7957 Red. masses -- 2.5612 3.3240 1.6174 Frc consts -- 0.2499 0.3444 0.2212 IR Inten -- 1.4887 2.3853 0.2793 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.12 0.02 0.15 0.16 0.02 -0.04 -0.02 2 6 -0.14 0.07 -0.00 0.00 0.00 0.13 -0.08 -0.09 -0.00 3 6 0.05 -0.01 0.12 -0.02 -0.15 0.16 0.02 -0.04 0.02 4 6 -0.01 -0.04 0.11 -0.01 -0.14 -0.14 -0.02 -0.02 -0.08 5 6 0.12 -0.10 -0.00 0.00 -0.00 -0.12 -0.06 0.12 0.00 6 6 -0.01 -0.04 -0.11 0.01 0.14 -0.14 -0.02 -0.02 0.08 7 1 -0.19 -0.01 0.00 -0.12 -0.04 -0.14 0.17 0.02 -0.01 8 1 -0.04 0.01 -0.28 -0.03 0.25 -0.26 0.01 -0.08 0.26 9 1 0.11 -0.09 -0.00 0.00 -0.00 -0.21 -0.13 0.41 -0.00 10 1 0.10 -0.10 0.00 -0.00 -0.00 0.10 0.26 0.11 0.00 11 1 -0.04 0.01 0.28 0.03 -0.25 -0.26 0.01 -0.08 -0.26 12 1 -0.19 -0.01 -0.00 0.12 0.04 -0.14 0.17 0.02 0.01 13 1 0.10 -0.10 0.41 0.04 -0.26 0.30 0.09 -0.14 0.33 14 1 0.33 -0.01 -0.06 0.13 0.04 0.16 0.28 0.14 -0.06 15 8 -0.08 0.13 0.00 -0.00 -0.00 -0.04 0.03 0.02 0.00 16 1 0.10 -0.10 -0.41 -0.04 0.26 0.30 0.09 -0.14 -0.33 17 1 0.33 -0.01 0.06 -0.13 -0.04 0.16 0.28 0.14 0.06 7 8 9 A" A' A' Frequencies -- 492.7689 656.6538 747.9067 Red. masses -- 3.7969 3.0319 2.8999 Frc consts -- 0.5432 0.7703 0.9557 IR Inten -- 8.8336 1.5197 4.6436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.06 -0.13 0.04 -0.01 0.05 0.07 0.00 0.22 2 6 0.00 0.00 -0.10 0.11 0.29 -0.00 -0.15 -0.03 -0.00 3 6 0.11 -0.06 -0.13 0.04 -0.01 -0.05 0.07 0.00 -0.22 4 6 0.00 -0.11 -0.04 -0.02 -0.13 -0.04 0.03 -0.03 -0.10 5 6 0.00 -0.00 0.03 -0.03 -0.05 0.00 0.04 0.01 0.00 6 6 -0.00 0.11 -0.04 -0.02 -0.13 0.04 0.03 -0.03 0.10 7 1 -0.00 0.21 0.00 0.21 -0.01 -0.04 -0.24 -0.36 0.12 8 1 0.01 0.07 -0.01 0.03 -0.21 0.27 -0.05 0.13 -0.20 9 1 0.00 -0.00 -0.02 -0.12 0.31 0.00 0.10 -0.21 -0.00 10 1 -0.00 -0.00 0.15 0.37 -0.07 0.00 -0.17 0.02 -0.00 11 1 -0.01 -0.07 -0.01 0.03 -0.21 -0.27 -0.05 0.13 0.20 12 1 0.00 -0.21 0.00 0.21 -0.01 0.04 -0.24 -0.36 -0.12 13 1 0.19 -0.21 0.11 0.09 -0.20 -0.25 0.06 0.07 -0.05 14 1 0.38 -0.03 -0.30 0.02 -0.07 -0.07 0.16 0.02 -0.28 15 8 -0.00 -0.00 0.33 -0.16 0.07 0.00 -0.04 0.09 -0.00 16 1 -0.19 0.21 0.11 0.09 -0.20 0.25 0.06 0.07 0.05 17 1 -0.38 0.03 -0.30 0.02 -0.07 0.07 0.16 0.02 0.28 10 11 12 A" A' A' Frequencies -- 763.1186 838.1035 878.4399 Red. masses -- 1.5195 2.7381 1.3888 Frc consts -- 0.5213 1.1332 0.6314 IR Inten -- 5.3825 0.2168 3.3442 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.01 0.04 -0.11 0.03 0.07 0.02 -0.02 2 6 0.00 0.00 -0.09 -0.03 0.02 -0.00 -0.07 -0.05 0.00 3 6 -0.10 0.03 -0.01 0.04 -0.11 -0.03 0.07 0.02 0.02 4 6 -0.06 0.04 0.04 0.06 0.02 0.16 0.02 -0.01 0.02 5 6 -0.00 -0.00 0.05 -0.15 0.20 0.00 -0.08 -0.08 0.00 6 6 0.06 -0.04 0.04 0.06 0.02 -0.16 0.02 -0.01 -0.02 7 1 -0.24 -0.20 0.14 0.21 -0.14 -0.32 -0.03 -0.10 -0.03 8 1 -0.03 0.18 -0.22 0.07 -0.01 -0.07 -0.07 0.26 0.07 9 1 -0.00 0.00 -0.04 -0.09 -0.03 0.00 -0.20 0.40 -0.00 10 1 0.00 -0.00 -0.06 -0.37 0.21 0.00 0.42 -0.10 0.00 11 1 0.03 -0.18 -0.22 0.07 -0.01 0.07 -0.07 0.26 -0.07 12 1 0.24 0.20 0.14 0.21 -0.14 0.32 -0.03 -0.10 0.03 13 1 0.01 -0.19 0.33 0.02 -0.07 -0.09 -0.06 0.34 -0.11 14 1 0.25 0.16 -0.18 0.04 -0.35 -0.13 -0.15 -0.20 0.07 15 8 -0.00 -0.00 -0.01 -0.03 0.03 -0.00 0.00 0.02 -0.00 16 1 -0.01 0.19 0.33 0.02 -0.07 0.09 -0.06 0.34 0.11 17 1 -0.25 -0.16 -0.18 0.04 -0.35 0.13 -0.15 -0.20 -0.07 13 14 15 A" A" A' Frequencies -- 894.6002 920.2290 999.9807 Red. masses -- 2.2575 1.4281 2.6538 Frc consts -- 1.0645 0.7125 1.5635 IR Inten -- 3.5601 2.2887 1.2476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.03 0.08 -0.05 -0.00 -0.04 0.17 0.10 2 6 -0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.01 -0.07 0.00 3 6 -0.04 -0.14 0.03 -0.08 0.05 -0.00 -0.04 0.17 -0.10 4 6 0.09 0.10 0.05 0.06 -0.04 -0.06 -0.01 -0.07 0.15 5 6 -0.00 -0.00 -0.14 0.00 -0.00 0.05 -0.03 -0.07 0.00 6 6 -0.09 -0.10 0.05 -0.06 0.04 -0.06 -0.01 -0.07 -0.15 7 1 0.15 -0.13 -0.09 0.26 0.16 -0.19 0.24 -0.15 -0.32 8 1 -0.07 -0.10 0.27 -0.02 -0.01 0.32 0.06 -0.24 0.02 9 1 -0.00 0.00 0.10 0.00 -0.00 0.36 -0.07 0.09 0.00 10 1 0.00 -0.00 -0.47 -0.00 -0.00 0.14 0.14 -0.08 -0.00 11 1 0.07 0.10 0.27 0.02 0.01 0.32 0.06 -0.24 -0.02 12 1 -0.15 0.13 -0.09 -0.26 -0.16 -0.19 0.24 -0.15 0.32 13 1 -0.05 -0.06 0.20 -0.05 0.09 0.31 0.02 0.04 0.14 14 1 0.12 -0.33 -0.16 0.12 0.22 -0.05 0.12 0.32 -0.14 15 8 0.00 0.00 0.03 0.00 -0.00 -0.02 0.06 -0.04 0.00 16 1 0.05 0.06 0.20 0.05 -0.09 0.31 0.02 0.04 -0.14 17 1 -0.12 0.33 -0.16 -0.12 -0.22 -0.05 0.12 0.32 0.14 16 17 18 A' A" A" Frequencies -- 1026.0644 1065.2972 1076.7082 Red. masses -- 1.9539 1.1904 1.8581 Frc consts -- 1.2120 0.7959 1.2691 IR Inten -- 3.1009 7.0340 0.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.09 -0.01 0.02 -0.04 -0.00 0.07 0.02 2 6 0.03 0.03 -0.00 0.00 -0.00 0.08 -0.00 0.00 -0.04 3 6 0.01 0.05 0.09 0.01 -0.02 -0.04 0.00 -0.07 0.02 4 6 0.04 -0.13 -0.05 -0.01 0.05 -0.02 -0.05 0.09 -0.09 5 6 -0.05 0.13 0.00 -0.00 0.00 0.03 0.00 -0.00 0.17 6 6 0.04 -0.13 0.05 0.01 -0.05 -0.02 0.05 -0.09 -0.09 7 1 -0.06 -0.42 -0.02 0.02 -0.07 -0.04 0.12 -0.26 -0.20 8 1 0.01 -0.06 -0.19 -0.08 0.22 0.14 0.11 -0.28 -0.18 9 1 0.00 -0.11 -0.00 -0.00 0.00 0.42 0.00 0.00 0.28 10 1 -0.26 0.14 0.00 -0.00 0.00 -0.25 -0.00 -0.00 0.54 11 1 0.01 -0.06 0.19 0.08 -0.22 0.14 -0.11 0.28 -0.18 12 1 -0.06 -0.42 0.02 -0.02 0.07 -0.04 -0.12 0.26 -0.20 13 1 -0.05 0.21 0.06 0.12 -0.42 -0.24 -0.02 -0.02 -0.02 14 1 -0.14 0.22 0.27 -0.01 0.20 0.08 -0.01 -0.17 -0.02 15 8 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 -0.05 0.21 -0.06 -0.12 0.42 -0.24 0.02 0.02 -0.02 17 1 -0.14 0.22 -0.27 0.01 -0.20 0.08 0.01 0.17 -0.02 19 20 21 A" A' A" Frequencies -- 1133.0316 1139.9274 1242.6869 Red. masses -- 1.5136 2.1467 1.8175 Frc consts -- 1.1448 1.6435 1.6537 IR Inten -- 19.7958 0.3235 25.9606 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.04 -0.06 2 6 0.00 0.00 0.11 -0.12 -0.10 0.00 -0.00 0.00 0.22 3 6 -0.02 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.04 -0.06 4 6 -0.00 0.06 -0.04 -0.11 -0.03 0.01 0.04 0.01 0.02 5 6 -0.00 -0.00 0.07 0.10 0.05 0.00 0.00 -0.00 -0.05 6 6 0.00 -0.06 -0.04 -0.11 -0.03 -0.01 -0.04 -0.01 0.02 7 1 -0.11 0.46 0.24 0.15 0.18 -0.07 0.03 -0.04 -0.03 8 1 0.07 -0.26 -0.12 -0.02 -0.26 0.18 -0.02 -0.09 0.01 9 1 -0.00 0.00 -0.10 0.16 -0.22 -0.00 -0.00 0.00 -0.29 10 1 0.00 -0.00 -0.30 -0.21 0.06 -0.00 0.00 -0.00 0.48 11 1 -0.07 0.26 -0.12 -0.02 -0.26 -0.18 0.02 0.09 0.01 12 1 0.11 -0.46 0.24 0.15 0.18 0.07 -0.03 0.04 -0.03 13 1 -0.05 0.08 0.16 0.10 -0.02 -0.36 0.05 -0.22 -0.05 14 1 0.02 0.14 0.02 -0.20 -0.01 0.21 0.19 -0.28 -0.36 15 8 -0.00 -0.00 -0.01 -0.01 0.05 -0.00 -0.00 -0.00 -0.04 16 1 0.05 -0.08 0.16 0.10 -0.02 0.36 -0.05 0.22 -0.05 17 1 -0.02 -0.14 0.02 -0.20 -0.01 -0.21 -0.19 0.28 -0.36 22 23 24 A' A' A" Frequencies -- 1251.4068 1274.6523 1291.5299 Red. masses -- 1.3118 1.3615 1.2562 Frc consts -- 1.2104 1.3033 1.2346 IR Inten -- 1.0870 0.1721 1.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.01 0.08 -0.02 -0.03 -0.02 -0.00 2 6 0.05 0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 0.08 3 6 -0.00 0.01 -0.00 0.01 0.08 0.02 0.03 0.02 -0.00 4 6 -0.07 -0.04 -0.00 0.03 -0.05 -0.01 -0.08 -0.01 -0.03 5 6 0.07 0.05 -0.00 -0.09 0.03 0.00 0.00 -0.00 0.00 6 6 -0.07 -0.04 0.00 0.03 -0.05 0.01 0.08 0.01 -0.03 7 1 0.04 0.04 -0.02 -0.17 0.31 0.27 -0.03 0.01 0.03 8 1 -0.09 0.04 0.20 0.09 -0.26 -0.22 -0.00 0.25 -0.03 9 1 0.12 -0.14 -0.00 -0.10 0.08 0.00 0.00 -0.00 0.50 10 1 -0.14 0.05 0.00 -0.03 0.03 -0.00 -0.00 -0.00 -0.28 11 1 -0.09 0.04 -0.20 0.09 -0.26 0.22 0.00 -0.25 -0.03 12 1 0.04 0.04 0.02 -0.17 0.31 -0.27 0.03 -0.01 0.03 13 1 -0.12 0.43 0.23 0.04 -0.05 -0.09 -0.05 0.29 0.09 14 1 0.10 -0.31 -0.22 0.07 -0.30 -0.20 0.07 -0.34 -0.20 15 8 0.02 -0.04 -0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.01 16 1 -0.12 0.43 -0.23 0.04 -0.05 0.09 0.05 -0.29 0.09 17 1 0.10 -0.31 0.22 0.07 -0.30 0.20 -0.07 0.34 -0.20 25 26 27 A" A' A" Frequencies -- 1336.7017 1346.0771 1371.9449 Red. masses -- 1.4581 1.3185 1.4237 Frc consts -- 1.5350 1.4076 1.5788 IR Inten -- 10.8818 4.1444 4.2286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.08 -0.04 0.08 -0.05 0.00 -0.01 0.05 2 6 0.00 0.00 0.06 -0.02 -0.03 0.00 0.00 -0.00 -0.07 3 6 0.04 -0.08 -0.08 -0.04 0.08 0.05 -0.00 0.01 0.05 4 6 -0.01 0.04 0.03 0.02 -0.04 -0.01 -0.02 0.08 -0.04 5 6 -0.00 0.00 -0.03 0.04 0.03 0.00 -0.00 0.00 -0.10 6 6 0.01 -0.04 0.03 0.02 -0.04 0.01 0.02 -0.08 -0.04 7 1 0.01 -0.22 -0.04 0.04 -0.17 -0.06 -0.15 0.36 0.25 8 1 -0.10 0.30 0.14 -0.12 0.39 0.18 -0.07 0.19 0.17 9 1 -0.00 -0.00 -0.18 0.08 -0.12 -0.00 0.00 -0.00 0.16 10 1 0.00 0.00 0.38 -0.00 0.03 -0.00 -0.00 0.00 0.58 11 1 0.10 -0.30 0.14 -0.12 0.39 -0.18 0.07 -0.19 0.17 12 1 -0.01 0.22 -0.04 0.04 -0.17 0.06 0.15 -0.36 0.25 13 1 -0.07 0.33 0.17 0.09 -0.38 -0.15 0.01 -0.08 -0.04 14 1 -0.03 0.26 0.12 0.03 -0.22 -0.14 -0.02 -0.09 0.02 15 8 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.01 16 1 0.07 -0.33 0.17 0.09 -0.38 0.15 -0.01 0.08 -0.04 17 1 0.03 -0.26 0.12 0.03 -0.22 0.14 0.02 0.09 0.02 28 29 30 A" A' A" Frequencies -- 1378.3508 1381.6589 1465.0401 Red. masses -- 1.4569 1.4564 1.0932 Frc consts -- 1.6308 1.6381 1.3824 IR Inten -- 0.6015 3.9531 8.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.04 -0.00 -0.03 0.05 0.03 0.03 0.04 2 6 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.01 -0.04 -0.00 -0.03 -0.05 -0.03 -0.03 0.04 4 6 -0.01 -0.04 0.07 0.04 -0.09 0.07 -0.00 -0.01 0.01 5 6 -0.00 0.00 -0.15 -0.01 0.05 0.00 -0.00 0.00 -0.02 6 6 0.01 0.04 0.07 0.04 -0.09 -0.07 0.00 0.01 0.01 7 1 -0.02 -0.03 0.05 -0.11 0.41 0.22 -0.04 -0.01 0.02 8 1 0.10 -0.28 -0.26 -0.10 0.34 0.17 0.02 -0.05 0.01 9 1 0.00 -0.00 0.71 0.01 -0.03 -0.00 0.00 -0.00 0.07 10 1 -0.00 0.00 0.24 -0.09 0.06 -0.00 0.00 0.00 0.02 11 1 -0.10 0.28 -0.26 -0.10 0.34 -0.17 -0.02 0.05 0.01 12 1 0.02 0.03 0.05 -0.11 0.41 -0.22 0.04 0.01 0.02 13 1 0.01 -0.03 0.09 -0.00 0.01 0.06 -0.14 0.21 -0.41 14 1 -0.07 0.14 0.08 -0.05 0.26 0.12 0.42 0.23 -0.15 15 8 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 16 1 -0.01 0.03 0.09 -0.00 0.01 -0.06 0.14 -0.21 -0.41 17 1 0.07 -0.14 0.08 -0.05 0.26 -0.12 -0.42 -0.23 -0.15 31 32 33 A' A" A' Frequencies -- 1473.5439 1494.2497 1494.4478 Red. masses -- 1.0872 1.0891 1.0835 Frc consts -- 1.3909 1.4327 1.4257 IR Inten -- 8.5267 5.4597 9.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 0.00 -0.00 0.01 -0.00 -0.01 -0.01 2 6 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 3 6 0.02 0.02 -0.05 -0.00 0.00 0.01 -0.00 -0.01 0.01 4 6 -0.00 0.01 -0.00 0.02 0.04 0.04 -0.01 -0.01 -0.01 5 6 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.06 0.04 -0.00 6 6 -0.00 0.01 0.00 -0.02 -0.04 0.04 -0.01 -0.01 0.01 7 1 -0.03 -0.01 0.01 0.42 0.23 -0.12 0.15 0.09 -0.05 8 1 0.02 -0.05 0.01 -0.12 0.24 -0.42 -0.04 0.06 -0.17 9 1 0.04 -0.21 -0.00 0.00 -0.00 -0.03 0.12 -0.62 0.00 10 1 0.22 -0.00 0.00 0.00 -0.00 0.02 0.63 -0.00 -0.00 11 1 0.02 -0.05 -0.01 0.12 -0.24 -0.42 -0.04 0.06 0.17 12 1 -0.03 -0.01 -0.01 -0.42 -0.23 -0.12 0.15 0.09 0.05 13 1 0.12 -0.17 0.42 -0.01 0.00 -0.04 -0.04 0.07 -0.11 14 1 -0.40 -0.21 0.14 0.03 0.01 -0.00 0.11 0.06 -0.04 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.12 -0.17 -0.42 0.01 -0.00 -0.04 -0.04 0.07 0.11 17 1 -0.40 -0.21 -0.14 -0.03 -0.01 -0.00 0.11 0.06 0.04 34 35 36 A' A' A" Frequencies -- 1508.6687 1773.4571 2997.9476 Red. masses -- 1.0928 10.8547 1.0692 Frc consts -- 1.4655 20.1145 5.6617 IR Inten -- 1.8276 240.4534 1.9945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.04 -0.03 0.01 0.04 0.02 0.01 2 6 -0.00 0.00 0.00 -0.52 0.54 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.01 0.04 -0.03 -0.01 -0.04 -0.02 0.01 4 6 0.02 0.03 0.04 0.01 -0.01 -0.00 0.01 0.01 0.00 5 6 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.02 0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.40 -0.19 0.12 0.02 0.03 0.02 -0.00 -0.00 0.00 8 1 0.11 -0.20 0.41 -0.02 0.06 -0.01 0.19 0.06 -0.01 9 1 0.05 -0.23 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.22 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.11 -0.20 -0.41 -0.02 0.06 0.01 -0.19 -0.06 -0.01 12 1 -0.40 -0.19 -0.12 0.02 0.03 -0.02 0.00 0.00 0.00 13 1 -0.02 0.02 -0.07 0.03 -0.09 -0.07 0.62 0.20 -0.06 14 1 0.07 0.04 -0.01 -0.14 0.17 0.17 -0.09 0.05 -0.11 15 8 0.00 -0.00 0.00 0.34 -0.35 -0.00 -0.00 0.00 0.00 16 1 -0.02 0.02 0.07 0.03 -0.09 0.07 -0.62 -0.20 -0.06 17 1 0.07 0.04 0.01 -0.14 0.17 -0.17 0.09 -0.05 -0.11 37 38 39 A' A' A" Frequencies -- 3000.4973 3004.7910 3015.1611 Red. masses -- 1.0709 1.0686 1.0632 Frc consts -- 5.6807 5.6848 5.6947 IR Inten -- 13.7428 9.3114 17.4610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.04 -0.02 -0.01 -0.01 -0.01 -0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.00 0.00 -0.04 -0.02 0.01 0.01 0.01 -0.01 4 6 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.02 0.02 5 6 -0.07 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 6 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.04 -0.02 0.02 7 1 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.16 0.10 -0.25 8 1 -0.28 -0.10 0.01 -0.14 -0.05 0.01 0.57 0.19 -0.02 9 1 0.82 0.22 -0.00 -0.26 -0.07 -0.00 -0.00 -0.00 -0.00 10 1 -0.03 -0.23 -0.00 0.01 0.14 -0.00 -0.00 -0.00 0.01 11 1 -0.28 -0.10 -0.01 -0.14 -0.05 -0.01 -0.57 -0.19 -0.02 12 1 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.16 -0.10 -0.25 13 1 0.12 0.04 -0.01 0.60 0.20 -0.05 -0.15 -0.05 0.01 14 1 -0.01 0.01 -0.01 -0.09 0.05 -0.12 0.05 -0.03 0.07 15 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.12 0.04 0.01 0.60 0.20 0.05 0.15 0.05 0.01 17 1 -0.01 0.01 0.01 -0.09 0.05 0.12 -0.05 0.03 0.07 40 41 42 A' A' A" Frequencies -- 3017.5909 3054.1862 3056.5436 Red. masses -- 1.0612 1.0913 1.0992 Frc consts -- 5.6932 5.9975 6.0505 IR Inten -- 45.4648 50.4031 38.1189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.05 -0.01 -0.04 5 6 -0.01 0.02 -0.00 -0.02 -0.08 -0.00 0.00 0.00 -0.00 6 6 -0.03 -0.02 0.03 0.01 -0.01 0.02 -0.05 0.01 -0.04 7 1 -0.17 0.11 -0.28 -0.14 0.10 -0.24 0.29 -0.22 0.52 8 1 0.48 0.16 -0.01 0.06 0.02 -0.00 0.27 0.10 -0.02 9 1 0.18 0.06 0.00 0.24 0.05 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.35 -0.00 0.04 0.86 0.00 -0.00 -0.00 -0.00 11 1 0.48 0.16 0.01 0.06 0.02 0.00 -0.27 -0.10 -0.02 12 1 -0.17 0.11 0.28 -0.14 0.10 0.24 -0.29 0.22 0.52 13 1 0.17 0.06 -0.01 -0.02 -0.01 0.00 -0.08 -0.03 0.01 14 1 -0.06 0.03 -0.08 -0.01 0.01 -0.02 0.02 -0.01 0.03 15 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.17 0.06 0.01 -0.02 -0.01 -0.00 0.08 0.03 0.01 17 1 -0.06 0.03 0.08 -0.01 0.01 0.02 -0.02 0.01 0.03 43 44 45 A' A" A' Frequencies -- 3060.9039 3093.4359 3094.8664 Red. masses -- 1.1026 1.0934 1.0943 Frc consts -- 6.0863 6.1645 6.1755 IR Inten -- 49.5120 21.7964 13.9418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.04 -0.02 -0.04 -0.04 0.02 0.04 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.01 -0.04 0.02 -0.04 -0.04 0.02 -0.04 4 6 -0.05 0.01 0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.05 0.01 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 7 1 0.25 -0.18 0.44 0.00 -0.00 0.00 -0.00 0.00 -0.01 8 1 0.33 0.12 -0.02 -0.05 -0.02 0.00 0.06 0.02 -0.00 9 1 0.29 0.07 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 10 1 0.01 0.23 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 11 1 0.33 0.12 0.02 0.05 0.02 0.00 0.06 0.02 0.00 12 1 0.25 -0.18 -0.44 -0.00 0.00 0.00 -0.00 0.00 0.01 13 1 0.09 0.03 -0.01 0.15 0.05 -0.02 0.16 0.06 -0.02 14 1 -0.03 0.02 -0.05 0.36 -0.25 0.53 0.35 -0.25 0.53 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.09 0.03 0.01 -0.15 -0.05 -0.02 0.16 0.06 0.02 17 1 -0.03 0.02 0.05 -0.36 0.25 0.53 0.35 -0.25 -0.53 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 428.794730 726.034200 1038.069568 X -0.416443 -0.000000 0.909162 Y 0.909162 0.000000 0.416443 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20199 0.11930 0.08344 Rotational constants (GHZ): 4.20887 2.48575 1.73856 Zero-point vibrational energy 394777.3 (Joules/Mol) 94.35404 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.32 261.03 439.70 585.48 603.32 (Kelvin) 693.20 708.98 944.78 1076.07 1097.96 1205.84 1263.88 1287.13 1324.00 1438.75 1476.28 1532.73 1549.14 1630.18 1640.10 1787.95 1800.50 1833.94 1858.22 1923.22 1936.70 1973.92 1983.14 1987.90 2107.87 2120.10 2149.89 2150.18 2170.64 2551.61 4313.38 4317.05 4323.22 4338.14 4341.64 4394.29 4397.68 4403.96 4450.76 4452.82 Zero-point correction= 0.150363 (Hartree/Particle) Thermal correction to Energy= 0.156847 Thermal correction to Enthalpy= 0.157791 Thermal correction to Gibbs Free Energy= 0.119964 Sum of electronic and zero-point Energies= -309.837900 Sum of electronic and thermal Energies= -309.831416 Sum of electronic and thermal Enthalpies= -309.830472 Sum of electronic and thermal Free Energies= -309.868299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.423 24.879 79.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.271 Vibrational 96.646 18.918 12.683 Vibration 1 0.602 1.954 3.588 Vibration 2 0.630 1.865 2.314 Vibration 3 0.696 1.663 1.386 Vibration 4 0.772 1.455 0.938 Vibration 5 0.782 1.428 0.894 Vibration 6 0.838 1.290 0.705 Vibration 7 0.848 1.266 0.676 Q Log10(Q) Ln(Q) Total Bot 0.661276D-55 -55.179617 -127.055764 Total V=0 0.960237D+14 13.982378 32.195616 Vib (Bot) 0.851219D-68 -68.069959 -156.736872 Vib (Bot) 1 0.220101D+01 0.342623 0.788919 Vib (Bot) 2 0.110655D+01 0.043969 0.101243 Vib (Bot) 3 0.620313D+00 -0.207389 -0.477530 Vib (Bot) 4 0.435771D+00 -0.360741 -0.830638 Vib (Bot) 5 0.418951D+00 -0.377836 -0.870000 Vib (Bot) 6 0.346596D+00 -0.460176 -1.059595 Vib (Bot) 7 0.335664D+00 -0.474096 -1.091646 Vib (V=0) 0.123605D+02 1.092037 2.514509 Vib (V=0) 1 0.275709D+01 0.440451 1.014177 Vib (V=0) 2 0.171427D+01 0.234078 0.538985 Vib (V=0) 3 0.129674D+01 0.112852 0.259851 Vib (V=0) 4 0.116325D+01 0.065672 0.151215 Vib (V=0) 5 0.115232D+01 0.061573 0.141777 Vib (V=0) 6 0.110838D+01 0.044690 0.102901 Vib (V=0) 7 0.110222D+01 0.042269 0.097327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.203499D+06 5.308562 12.223416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018405 0.000014560 -0.000017889 2 6 -0.000017568 0.000002206 0.000011004 3 6 0.000024128 0.000014560 -0.000008752 4 6 -0.000012715 -0.000017126 0.000010870 5 6 0.000021221 0.000008806 -0.000013292 6 6 -0.000015330 -0.000017126 0.000006696 7 1 -0.000005716 0.000003026 0.000006171 8 1 -0.000000320 0.000002555 -0.000001309 9 1 -0.000000330 0.000001424 0.000000207 10 1 -0.000008109 -0.000008928 0.000005079 11 1 0.000001038 0.000002555 0.000000860 12 1 -0.000008047 0.000003026 0.000002450 13 1 -0.000005784 -0.000000934 0.000006180 14 1 0.000005561 -0.000004132 0.000000635 15 8 0.000009795 0.000000595 -0.000006135 16 1 -0.000008085 -0.000000934 0.000002507 17 1 0.000001856 -0.000004132 -0.000005281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024128 RMS 0.000009653 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019500 RMS 0.000004437 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 --- 0.00209 0.00317 0.00479 0.01346 0.01678 Eigenvalues --- 0.03116 0.03622 0.03740 0.03929 0.03981 Eigenvalues --- 0.03983 0.04704 0.04709 0.05662 0.05818 Eigenvalues --- 0.06449 0.06897 0.07092 0.07501 0.07763 Eigenvalues --- 0.07912 0.08052 0.10160 0.10861 0.16540 Eigenvalues --- 0.18633 0.20081 0.21700 0.23493 0.23753 Eigenvalues --- 0.25169 0.26577 0.27988 0.28350 0.32079 Eigenvalues --- 0.32181 0.32286 0.32345 0.32480 0.33132 Eigenvalues --- 0.33299 0.33571 0.33936 0.34063 0.82820 Angle between quadratic step and forces= 65.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87036 0.00001 0.00000 0.00005 0.00005 2.87041 R2 2.91122 -0.00002 0.00000 -0.00009 -0.00009 2.91113 R3 2.07467 -0.00000 0.00000 -0.00001 -0.00001 2.07466 R4 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R5 2.87036 0.00001 0.00000 0.00005 0.00005 2.87041 R6 2.28952 -0.00001 0.00000 -0.00002 -0.00002 2.28949 R7 2.91122 -0.00002 0.00000 -0.00009 -0.00009 2.91113 R8 2.07467 -0.00000 0.00000 -0.00001 -0.00001 2.07466 R9 2.06058 -0.00000 0.00000 0.00000 0.00000 2.06058 R10 2.89450 0.00001 0.00000 0.00004 0.00004 2.89454 R11 2.07038 0.00000 0.00000 0.00001 0.00001 2.07039 R12 2.06569 -0.00001 0.00000 -0.00002 -0.00002 2.06567 R13 2.89450 0.00001 0.00000 0.00004 0.00004 2.89454 R14 2.07267 -0.00000 0.00000 -0.00001 -0.00001 2.07267 R15 2.06653 -0.00001 0.00000 -0.00004 -0.00004 2.06649 R16 2.06569 -0.00001 0.00000 -0.00002 -0.00002 2.06567 R17 2.07038 0.00000 0.00000 0.00001 0.00001 2.07039 A1 1.95411 -0.00000 0.00000 -0.00004 -0.00004 1.95407 A2 1.87165 -0.00000 0.00000 -0.00002 -0.00002 1.87163 A3 1.89523 0.00000 0.00000 0.00004 0.00004 1.89527 A4 1.90265 0.00001 0.00000 0.00009 0.00009 1.90274 A5 1.95735 -0.00000 0.00000 -0.00001 -0.00001 1.95734 A6 1.87947 -0.00000 0.00000 -0.00007 -0.00007 1.87939 A7 2.01394 0.00000 0.00000 -0.00007 -0.00007 2.01387 A8 2.13462 -0.00000 0.00000 0.00003 0.00003 2.13466 A9 2.13462 -0.00000 0.00000 0.00003 0.00003 2.13466 A10 1.95411 -0.00000 0.00000 -0.00004 -0.00004 1.95407 A11 1.87165 -0.00000 0.00000 -0.00002 -0.00002 1.87163 A12 1.89523 0.00000 0.00000 0.00004 0.00004 1.89527 A13 1.90265 0.00001 0.00000 0.00009 0.00009 1.90274 A14 1.95735 -0.00000 0.00000 -0.00001 -0.00001 1.95734 A15 1.87947 -0.00000 0.00000 -0.00007 -0.00007 1.87939 A16 1.95005 0.00000 0.00000 0.00004 0.00004 1.95008 A17 1.90255 -0.00000 0.00000 -0.00000 -0.00000 1.90255 A18 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A19 1.90763 -0.00000 0.00000 -0.00003 -0.00003 1.90760 A20 1.93094 0.00000 0.00000 0.00004 0.00004 1.93098 A21 1.85852 -0.00000 0.00000 -0.00005 -0.00005 1.85847 A22 1.94185 -0.00000 0.00000 -0.00007 -0.00007 1.94178 A23 1.91068 0.00000 0.00000 0.00002 0.00002 1.91070 A24 1.91980 0.00000 0.00000 0.00000 0.00000 1.91980 A25 1.91068 0.00000 0.00000 0.00002 0.00002 1.91070 A26 1.91980 0.00000 0.00000 0.00000 0.00000 1.91980 A27 1.85918 -0.00000 0.00000 0.00003 0.00003 1.85921 A28 1.95005 0.00000 0.00000 0.00004 0.00004 1.95008 A29 1.91169 -0.00000 0.00000 0.00000 0.00000 1.91169 A30 1.90255 -0.00000 0.00000 -0.00000 -0.00000 1.90255 A31 1.93094 0.00000 0.00000 0.00004 0.00004 1.93098 A32 1.90763 -0.00000 0.00000 -0.00003 -0.00003 1.90760 A33 1.85852 -0.00000 0.00000 -0.00005 -0.00005 1.85847 D1 -0.84549 -0.00000 0.00000 -0.00014 -0.00014 -0.84563 D2 2.29389 -0.00000 0.00000 -0.00015 -0.00015 2.29373 D3 1.24075 0.00000 0.00000 -0.00006 -0.00006 1.24070 D4 -1.90305 0.00000 0.00000 -0.00007 -0.00007 -1.90313 D5 -3.01611 -0.00000 0.00000 -0.00013 -0.00013 -3.01624 D6 0.12327 -0.00000 0.00000 -0.00015 -0.00015 0.12312 D7 0.89884 0.00000 0.00000 0.00010 0.00010 0.89894 D8 3.04472 0.00000 0.00000 0.00018 0.00018 3.04490 D9 -1.21133 0.00000 0.00000 0.00012 0.00012 -1.21121 D10 -1.16911 0.00000 0.00000 0.00009 0.00009 -1.16902 D11 0.97678 0.00000 0.00000 0.00017 0.00017 0.97695 D12 3.00391 -0.00000 0.00000 0.00011 0.00011 3.00402 D13 3.03442 0.00000 0.00000 0.00012 0.00012 3.03454 D14 -1.10288 0.00000 0.00000 0.00020 0.00020 -1.10268 D15 0.92425 0.00000 0.00000 0.00014 0.00014 0.92439 D16 0.84549 0.00000 0.00000 0.00014 0.00014 0.84563 D17 -1.24075 -0.00000 0.00000 0.00006 0.00006 -1.24070 D18 3.01611 0.00000 0.00000 0.00013 0.00013 3.01624 D19 -2.29389 0.00000 0.00000 0.00015 0.00015 -2.29373 D20 1.90305 -0.00000 0.00000 0.00007 0.00007 1.90313 D21 -0.12327 0.00000 0.00000 0.00015 0.00015 -0.12312 D22 -0.89884 -0.00000 0.00000 -0.00010 -0.00010 -0.89894 D23 1.21133 -0.00000 0.00000 -0.00012 -0.00012 1.21121 D24 -3.04472 -0.00000 0.00000 -0.00018 -0.00018 -3.04490 D25 1.16911 -0.00000 0.00000 -0.00009 -0.00009 1.16902 D26 -3.00391 0.00000 0.00000 -0.00011 -0.00011 -3.00402 D27 -0.97678 -0.00000 0.00000 -0.00017 -0.00017 -0.97695 D28 -3.03442 -0.00000 0.00000 -0.00012 -0.00012 -3.03454 D29 -0.92425 -0.00000 0.00000 -0.00014 -0.00014 -0.92439 D30 1.10288 -0.00000 0.00000 -0.00020 -0.00020 1.10268 D31 0.97820 -0.00000 0.00000 -0.00001 -0.00001 0.97819 D32 -1.13595 0.00000 0.00000 -0.00001 -0.00001 -1.13595 D33 3.11002 -0.00000 0.00000 -0.00005 -0.00005 3.10997 D34 -1.12901 -0.00000 0.00000 -0.00001 -0.00001 -1.12902 D35 3.04003 -0.00000 0.00000 -0.00000 -0.00000 3.04003 D36 1.00281 -0.00000 0.00000 -0.00005 -0.00005 1.00276 D37 3.11310 -0.00000 0.00000 0.00005 0.00005 3.11314 D38 0.99895 0.00000 0.00000 0.00005 0.00005 0.99900 D39 -1.03827 -0.00000 0.00000 0.00000 0.00000 -1.03826 D40 -0.97820 0.00000 0.00000 0.00001 0.00001 -0.97819 D41 -3.11310 0.00000 0.00000 -0.00005 -0.00005 -3.11314 D42 1.12901 0.00000 0.00000 0.00001 0.00001 1.12902 D43 1.13595 -0.00000 0.00000 0.00001 0.00001 1.13595 D44 -0.99895 -0.00000 0.00000 -0.00005 -0.00005 -0.99900 D45 -3.04003 0.00000 0.00000 0.00000 0.00000 -3.04003 D46 -3.11002 0.00000 0.00000 0.00005 0.00005 -3.10997 D47 1.03827 0.00000 0.00000 -0.00000 -0.00000 1.03826 D48 -1.00281 0.00000 0.00000 0.00005 0.00005 -1.00276 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-7.482802D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5406 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5189 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2116 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5406 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0979 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5317 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0956 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5317 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0968 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0936 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.962 -DE/DX = 0.0 ! ! A2 A(2,1,16) 107.2377 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.5886 -DE/DX = 0.0 ! ! A4 A(6,1,16) 109.0136 -DE/DX = 0.0 ! ! A5 A(6,1,17) 112.1482 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.6854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3902 -DE/DX = 0.0 ! ! A8 A(1,2,15) 122.3048 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.3048 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.962 -DE/DX = 0.0 ! ! A11 A(2,3,13) 107.2377 -DE/DX = 0.0 ! ! A12 A(2,3,14) 108.5886 -DE/DX = 0.0 ! ! A13 A(4,3,13) 109.0136 -DE/DX = 0.0 ! ! A14 A(4,3,14) 112.1482 -DE/DX = 0.0 ! ! A15 A(13,3,14) 107.6854 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.7294 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.0083 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.5318 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.2992 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.6348 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.4851 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.2597 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.474 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.9964 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.474 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.9964 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.5232 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.7294 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.5318 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.0083 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.6348 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.2992 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.4851 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -48.443 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 131.4301 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 71.09 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) -109.0369 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -172.8104 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 7.0628 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 51.4996 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.4498 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -69.404 -DE/DX = 0.0 ! ! D10 D(16,1,6,5) -66.9849 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 55.9653 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) 172.1114 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) 173.8595 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -63.1903 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 52.9559 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 48.443 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -71.09 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 172.8104 -DE/DX = 0.0 ! ! D19 D(15,2,3,4) -131.4301 -DE/DX = 0.0 ! ! D20 D(15,2,3,13) 109.0369 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) -7.0628 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -51.4996 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 69.404 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -174.4498 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 66.9849 -DE/DX = 0.0 ! ! D26 D(13,3,4,11) -172.1114 -DE/DX = 0.0 ! ! D27 D(13,3,4,12) -55.9653 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -173.8595 -DE/DX = 0.0 ! ! D29 D(14,3,4,11) -52.9559 -DE/DX = 0.0 ! ! D30 D(14,3,4,12) 63.1903 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 56.0469 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -65.0849 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 178.1913 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -64.6874 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 174.1809 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 57.457 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 178.3673 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 57.2356 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -59.4883 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -56.0469 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -178.3673 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 64.6874 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 65.0849 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) -57.2356 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -174.1809 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) -178.1913 -DE/DX = 0.0 ! ! D47 D(10,5,6,7) 59.4883 -DE/DX = 0.0 ! ! D48 D(10,5,6,8) -57.457 -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 0.135195D+01 0.343632D+01 0.114623D+02 x 0.114266D+01 0.290435D+01 0.968788D+01 y 0.992095D-01 0.252165D+00 0.841133D+00 z -0.715723D+00 -0.181919D+01 -0.606815D+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 0.714090D+02 0.105817D+02 0.117738D+02 aniso 0.175668D+02 0.260312D+01 0.289637D+01 xx 0.774835D+02 0.114819D+02 0.127753D+02 yx 0.418680D+01 0.620419D+00 0.690309D+00 yy 0.617068D+02 0.914401D+01 0.101741D+02 zx -0.252201D+01 -0.373723D+00 -0.415823D+00 zy -0.262246D+01 -0.388609D+00 -0.432386D+00 zz 0.750368D+02 0.111193D+02 0.123719D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00570824 -0.00066906 -0.00587137 6 2.42591139 -0.19434246 -1.53691224 6 4.85384869 -0.19797227 -0.00587137 6 4.74023015 -2.08146857 2.21104712 6 2.36461709 -1.70046780 3.82021495 6 -0.03409956 -1.88716920 2.21104712 1 -1.71389480 -1.55850286 3.36747555 1 -0.20550976 -3.80835697 1.45864401 1 2.44025015 0.15798988 4.73475957 1 2.30762376 -3.10090967 5.33878646 1 4.75496014 -4.01023162 1.45864401 1 6.44117740 -1.89038722 3.36747555 1 5.10842785 1.71821258 0.74757250 1 6.43011699 -0.58612740 -1.27500126 8 2.41996585 -0.34043655 -3.82175531 1 -0.09232220 1.92986584 0.74757250 1 -1.59688840 -0.25945494 -1.27500126 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135195D+01 0.343632D+01 0.114623D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135195D+01 0.343632D+01 0.114623D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.714090D+02 0.105817D+02 0.117738D+02 aniso 0.175668D+02 0.260312D+01 0.289637D+01 xx 0.734366D+02 0.108822D+02 0.121081D+02 yx -0.502989D+00 -0.745353D-01 -0.829317D-01 yy 0.610976D+02 0.905374D+01 0.100736D+02 zx -0.147073D+00 -0.217940D-01 -0.242490D-01 zy -0.361388D+01 -0.535522D+00 -0.595848D+00 zz 0.796929D+02 0.118093D+02 0.131396D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H10O1\BESSELMAN\08-Fe b-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H10O cyclohexanone\\0,1\C,-0.0010305922,0.0000023065, 0.0042238734\C,-0.0074357144,-0.0092622341,1.5231123458\C,1.3619558606 ,0.0000023068,2.1802500265\C,2.2810268448,1.0817225604,1.5815128924\C, 2.3389696439,0.9942837106,0.0534063351\C,0.9387912425,1.0817225601,-0. 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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 16 minutes 3.4 seconds. Elapsed time: 0 days 0 hours 16 minutes 5.7 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 07:08:04 2024.