Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611590/Gau-10274.inp" -scrdir="/scratch/webmo-13362/611590/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10275. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #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; ------ C5H12O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 2 A10 1 D9 0 O 7 B12 2 A11 1 D10 0 H 13 B13 7 A12 2 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53963 B2 1.53796 B3 1.11324 B4 1.11432 B5 1.11368 B6 1.54393 B7 1.53604 B8 1.11459 B9 1.11415 B10 1.11326 B11 1.11838 B12 1.40984 B13 0.94217 B14 1.1182 B15 1.11431 B16 1.1138 B17 1.11441 A1 109.8665 A2 111.92197 A3 111.03227 A4 111.42942 A5 110.9247 A6 113.83725 A7 110.76154 A8 111.11343 A9 111.98092 A10 109.03738 A11 110.06917 A12 107.46456 A13 107.28858 A14 111.4042 A15 111.42428 A16 111.23 D1 -174.08108 D2 -54.99811 D3 64.81507 D4 125.83148 D5 56.01347 D6 -174.88959 D7 -55.36944 D8 65.67577 D9 -64.65073 D10 178.60259 D11 172.59663 D12 -116.96572 D13 178.21984 D14 -61.28166 D15 58.69458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5396 estimate D2E/DX2 ! ! R2 R(1,16) 1.1143 estimate D2E/DX2 ! ! R3 R(1,17) 1.1138 estimate D2E/DX2 ! ! R4 R(1,18) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.538 estimate D2E/DX2 ! ! R6 R(2,7) 1.5439 estimate D2E/DX2 ! ! R7 R(2,15) 1.1182 estimate D2E/DX2 ! ! R8 R(3,4) 1.1132 estimate D2E/DX2 ! ! R9 R(3,5) 1.1143 estimate D2E/DX2 ! ! R10 R(3,6) 1.1137 estimate D2E/DX2 ! ! R11 R(7,8) 1.536 estimate D2E/DX2 ! ! R12 R(7,12) 1.1184 estimate D2E/DX2 ! ! R13 R(7,13) 1.4098 estimate D2E/DX2 ! ! R14 R(8,9) 1.1146 estimate D2E/DX2 ! ! R15 R(8,10) 1.1142 estimate D2E/DX2 ! ! R16 R(8,11) 1.1133 estimate D2E/DX2 ! ! R17 R(13,14) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.4042 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.4243 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.23 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.8519 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.1892 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.5346 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8665 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.9247 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.2886 estimate D2E/DX2 ! ! A10 A(3,2,7) 113.1343 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.831 estimate D2E/DX2 ! ! A12 A(7,2,15) 107.5516 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.922 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.0323 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.4294 estimate D2E/DX2 ! ! A16 A(4,3,5) 106.6723 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.0414 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.5085 estimate D2E/DX2 ! ! A19 A(2,7,8) 113.8372 estimate D2E/DX2 ! ! A20 A(2,7,12) 109.0374 estimate D2E/DX2 ! ! A21 A(2,7,13) 110.0692 estimate D2E/DX2 ! ! A22 A(8,7,12) 108.0087 estimate D2E/DX2 ! ! A23 A(8,7,13) 108.9091 estimate D2E/DX2 ! ! A24 A(12,7,13) 106.7184 estimate D2E/DX2 ! ! A25 A(7,8,9) 110.7615 estimate D2E/DX2 ! ! A26 A(7,8,10) 111.1134 estimate D2E/DX2 ! ! A27 A(7,8,11) 111.9809 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.5847 estimate D2E/DX2 ! ! A29 A(9,8,11) 107.0637 estimate D2E/DX2 ! ! A30 A(10,8,11) 108.1373 estimate D2E/DX2 ! ! A31 A(7,13,14) 107.4646 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 178.2198 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -55.9487 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 61.2541 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -61.2817 estimate D2E/DX2 ! ! D5 D(17,1,2,7) 64.5498 estimate D2E/DX2 ! ! D6 D(17,1,2,15) -178.2474 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 58.6946 estimate D2E/DX2 ! ! D8 D(18,1,2,7) -175.4739 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -58.2711 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -174.0811 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -54.9981 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 64.8151 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 61.3551 estimate D2E/DX2 ! ! D14 D(7,2,3,5) -179.562 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -59.7488 estimate D2E/DX2 ! ! D16 D(15,2,3,4) -57.4552 estimate D2E/DX2 ! ! D17 D(15,2,3,5) 61.6277 estimate D2E/DX2 ! ! D18 D(15,2,3,6) -178.5591 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 56.0135 estimate D2E/DX2 ! ! D20 D(1,2,7,12) -64.6507 estimate D2E/DX2 ! ! D21 D(1,2,7,13) 178.6026 estimate D2E/DX2 ! ! D22 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D23 D(3,2,7,12) 59.3358 estimate D2E/DX2 ! ! D24 D(3,2,7,13) -57.4109 estimate D2E/DX2 ! ! D25 D(15,2,7,8) -61.0282 estimate D2E/DX2 ! ! D26 D(15,2,7,12) 178.3076 estimate D2E/DX2 ! ! D27 D(15,2,7,13) 61.5609 estimate D2E/DX2 ! ! D28 D(2,7,8,9) -174.8896 estimate D2E/DX2 ! ! D29 D(2,7,8,10) -55.3694 estimate D2E/DX2 ! ! D30 D(2,7,8,11) 65.6758 estimate D2E/DX2 ! ! D31 D(12,7,8,9) -53.6507 estimate D2E/DX2 ! ! D32 D(12,7,8,10) 65.8695 estimate D2E/DX2 ! ! D33 D(12,7,8,11) -173.0853 estimate D2E/DX2 ! ! D34 D(13,7,8,9) 61.8868 estimate D2E/DX2 ! ! D35 D(13,7,8,10) -178.593 estimate D2E/DX2 ! ! D36 D(13,7,8,11) -57.5478 estimate D2E/DX2 ! ! D37 D(2,7,13,14) 172.5966 estimate D2E/DX2 ! ! D38 D(8,7,13,14) -61.9557 estimate D2E/DX2 ! ! D39 D(12,7,13,14) 54.4108 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= 97 maximum allowed number of steps= 108. 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 1.539625 3 6 0 1.446428 0.000000 2.062268 4 1 0 1.488228 -0.106498 3.169618 5 1 0 2.025288 -0.851962 1.637086 6 1 0 1.979018 0.938141 1.785641 7 6 0 -0.844213 1.169175 2.091024 8 6 0 -2.292361 1.184694 1.579127 9 1 0 -2.827012 2.096131 1.933716 10 1 0 -2.324351 1.187575 0.465436 11 1 0 -2.871396 0.305082 1.940181 12 1 0 -0.363716 2.135795 1.798529 13 8 0 -0.858154 1.133318 3.500336 14 1 0 -1.282115 1.919915 3.799022 15 1 0 -0.484149 -0.951602 1.871938 16 1 0 -1.036952 -0.032228 -0.406661 17 1 0 0.498203 0.909295 -0.406838 18 1 0 0.539751 -0.887546 -0.403543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539625 0.000000 3 C 2.518949 1.537956 0.000000 4 H 3.503233 2.209760 1.113244 0.000000 5 H 2.740015 2.199348 1.114315 1.786842 0.000000 6 H 2.825798 2.203893 1.113680 1.802092 1.796852 7 C 2.540088 1.543926 2.571932 2.868970 3.539081 8 C 3.025237 2.580693 3.951641 4.299964 4.774245 9 H 4.015597 3.541337 4.761573 5.000032 5.685425 10 H 2.651334 2.822556 4.263682 4.850049 4.944880 11 H 3.478835 2.915207 4.330309 4.548321 5.040648 12 H 2.815780 2.181958 2.812081 3.215192 3.828851 13 O 3.777987 2.421822 2.943390 2.674327 3.965763 14 H 4.445499 3.230289 3.761294 3.489599 4.826612 15 H 2.155017 1.118203 2.160763 2.507677 2.522371 16 H 1.114308 2.205525 3.501975 4.378564 3.771761 17 H 1.113795 2.205389 2.796861 3.847469 3.100265 18 H 1.114413 2.203400 2.773090 3.778508 2.524332 6 7 8 9 10 6 H 0.000000 7 C 2.849082 0.000000 8 C 4.283470 1.536038 0.000000 9 H 4.945785 2.194421 1.114586 0.000000 10 H 4.508231 2.198564 1.114154 1.798329 0.000000 11 H 4.893992 2.208819 1.113265 1.791610 1.803586 12 H 2.631149 1.118385 2.161574 2.467321 2.553497 13 O 3.320816 1.409837 2.398047 2.694013 3.370948 14 H 3.956333 1.916409 2.547367 2.428400 3.568665 15 H 3.105764 2.162254 2.814095 3.844672 3.152883 16 H 3.852776 2.778300 2.645809 3.634775 1.976327 17 H 2.645867 2.847618 3.436152 4.236015 2.967341 18 H 3.193298 3.516863 4.030635 5.069536 3.642023 11 12 13 14 15 11 H 0.000000 12 H 3.108059 0.000000 13 O 2.678282 2.036069 0.000000 14 H 2.930663 2.211794 0.942174 0.000000 15 H 2.698678 3.090617 2.671788 3.549086 0.000000 16 H 2.997771 3.164875 4.081065 4.643139 2.518502 17 H 4.150634 2.666617 4.141967 4.677621 3.101737 18 H 4.307125 3.847852 4.612841 5.372391 2.496055 16 17 18 16 H 0.000000 17 H 1.800879 0.000000 18 H 1.793759 1.797324 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341248 1.376302 0.081152 2 6 0 0.703715 0.034205 -0.322299 3 6 0 1.644882 -1.124074 0.049053 4 1 0 1.265981 -2.102824 -0.322153 5 1 0 2.653654 -0.979963 -0.401844 6 1 0 1.778847 -1.201902 1.151904 7 6 0 -0.707242 -0.111382 0.287382 8 6 0 -1.660965 1.037369 -0.073443 9 1 0 -2.630916 0.929499 0.464945 10 1 0 -1.226656 2.023533 0.209742 11 1 0 -1.892441 1.060407 -1.162133 12 1 0 -0.620747 -0.151898 1.401681 13 8 0 -1.286423 -1.330809 -0.119049 14 1 0 -2.090504 -1.435709 0.360681 15 1 0 0.591297 0.040822 -1.434818 16 1 0 0.693736 2.236621 -0.205660 17 1 0 1.514119 1.430537 1.180113 18 1 0 2.325192 1.522834 -0.421142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890674 2.8909644 1.8953589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.2664445631 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.97D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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) = -273.071071276 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0055 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12054 -10.22479 -10.17868 -10.16750 -10.16595 Alpha occ. eigenvalues -- -10.15870 -1.03571 -0.80407 -0.72969 -0.67798 Alpha occ. eigenvalues -- -0.63418 -0.55828 -0.52005 -0.46288 -0.45025 Alpha occ. eigenvalues -- -0.43031 -0.40069 -0.38698 -0.38324 -0.37538 Alpha occ. eigenvalues -- -0.35959 -0.33512 -0.33310 -0.31397 -0.27577 Alpha virt. eigenvalues -- -0.00180 0.01297 0.02124 0.02738 0.04597 Alpha virt. eigenvalues -- 0.05025 0.05775 0.06195 0.06977 0.08126 Alpha virt. eigenvalues -- 0.08364 0.09377 0.09528 0.10396 0.10991 Alpha virt. eigenvalues -- 0.11785 0.13291 0.13994 0.15889 0.16575 Alpha virt. eigenvalues -- 0.17303 0.17460 0.18328 0.19616 0.20800 Alpha virt. eigenvalues -- 0.21402 0.22158 0.22715 0.23048 0.24439 Alpha virt. eigenvalues -- 0.24675 0.25362 0.26029 0.26569 0.27797 Alpha virt. eigenvalues -- 0.28432 0.28871 0.29560 0.33497 0.34675 Alpha virt. eigenvalues -- 0.36615 0.38815 0.40741 0.41583 0.43209 Alpha virt. eigenvalues -- 0.44140 0.47022 0.49988 0.50530 0.51547 Alpha virt. eigenvalues -- 0.52977 0.54767 0.57176 0.57599 0.58257 Alpha virt. eigenvalues -- 0.59326 0.60148 0.60721 0.61600 0.62317 Alpha virt. eigenvalues -- 0.63532 0.64013 0.65818 0.67597 0.69481 Alpha virt. eigenvalues -- 0.69946 0.72267 0.73722 0.74268 0.75788 Alpha virt. eigenvalues -- 0.78996 0.85565 0.86451 0.87722 0.90737 Alpha virt. eigenvalues -- 0.92580 0.95250 0.96954 0.97431 1.00847 Alpha virt. eigenvalues -- 1.03693 1.07685 1.08745 1.11496 1.11802 Alpha virt. eigenvalues -- 1.13737 1.16315 1.18408 1.19941 1.22190 Alpha virt. eigenvalues -- 1.23832 1.24971 1.25981 1.28944 1.29732 Alpha virt. eigenvalues -- 1.31879 1.34226 1.37455 1.42756 1.45094 Alpha virt. eigenvalues -- 1.46371 1.48829 1.50677 1.52926 1.54277 Alpha virt. eigenvalues -- 1.57401 1.66048 1.71439 1.74020 1.74583 Alpha virt. eigenvalues -- 1.79204 1.82511 1.85032 1.87066 1.88709 Alpha virt. eigenvalues -- 1.92317 1.95207 1.98780 2.01649 2.07396 Alpha virt. eigenvalues -- 2.09824 2.12970 2.15019 2.18000 2.18757 Alpha virt. eigenvalues -- 2.21782 2.24324 2.26277 2.28246 2.30016 Alpha virt. eigenvalues -- 2.32213 2.32583 2.34305 2.35046 2.36376 Alpha virt. eigenvalues -- 2.38799 2.40255 2.42293 2.44344 2.45444 Alpha virt. eigenvalues -- 2.49050 2.52741 2.64166 2.64918 2.66340 Alpha virt. eigenvalues -- 2.68955 2.69337 2.71615 2.75468 2.78520 Alpha virt. eigenvalues -- 2.82435 2.87398 2.88533 2.94162 3.01387 Alpha virt. eigenvalues -- 3.02447 3.07154 3.18535 3.22804 3.24019 Alpha virt. eigenvalues -- 3.25549 3.29442 3.30276 3.33369 3.36846 Alpha virt. eigenvalues -- 3.40006 3.43622 3.45800 3.47716 3.50174 Alpha virt. eigenvalues -- 3.53434 3.55120 3.55550 3.61961 3.63369 Alpha virt. eigenvalues -- 3.65912 3.67615 3.69674 3.71977 3.75870 Alpha virt. eigenvalues -- 3.80184 3.85330 3.90486 3.93247 4.05756 Alpha virt. eigenvalues -- 4.16117 4.18042 4.18896 4.20461 4.22066 Alpha virt. eigenvalues -- 4.24560 4.28636 4.39655 4.49667 4.53315 Alpha virt. eigenvalues -- 5.10108 5.46965 5.87441 6.91405 7.02258 Alpha virt. eigenvalues -- 7.08657 7.17507 7.33814 23.81880 23.90744 Alpha virt. eigenvalues -- 23.93271 23.98125 24.02453 49.99562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216495 0.216491 -0.114056 0.015177 -0.012944 -0.011169 2 C 0.216491 5.103563 0.153985 -0.035360 -0.064592 -0.000595 3 C -0.114056 0.153985 5.352529 0.417826 0.414342 0.400564 4 H 0.015177 -0.035360 0.417826 0.539464 -0.028270 -0.029529 5 H -0.012944 -0.064592 0.414342 -0.028270 0.582366 -0.032715 6 H -0.011169 -0.000595 0.400564 -0.029529 -0.032715 0.573450 7 C 0.002694 0.060231 0.067346 -0.010891 0.028121 -0.030871 8 C -0.013269 0.080087 -0.094682 -0.003696 0.000411 0.002259 9 H -0.001015 0.019154 0.002003 -0.000031 0.000014 -0.000019 10 H -0.003905 -0.005588 -0.002177 0.000018 -0.000040 0.000017 11 H -0.000558 -0.010910 -0.000792 0.000028 -0.000000 0.000022 12 H -0.004185 -0.058785 -0.014248 0.000299 -0.000304 0.003700 13 O 0.026923 -0.132026 -0.019534 -0.000698 0.000510 0.001130 14 H -0.005781 0.022119 0.004538 -0.000674 0.000064 -0.000174 15 H -0.048811 0.412354 -0.026934 -0.006134 -0.005754 0.007738 16 H 0.400863 -0.032977 0.014820 -0.000389 0.000238 -0.000312 17 H 0.422521 -0.037948 -0.005179 -0.000235 -0.000210 0.003605 18 H 0.411604 -0.036361 -0.017447 0.000094 0.003256 -0.000363 7 8 9 10 11 12 1 C 0.002694 -0.013269 -0.001015 -0.003905 -0.000558 -0.004185 2 C 0.060231 0.080087 0.019154 -0.005588 -0.010910 -0.058785 3 C 0.067346 -0.094682 0.002003 -0.002177 -0.000792 -0.014248 4 H -0.010891 -0.003696 -0.000031 0.000018 0.000028 0.000299 5 H 0.028121 0.000411 0.000014 -0.000040 -0.000000 -0.000304 6 H -0.030871 0.002259 -0.000019 0.000017 0.000022 0.003700 7 C 5.047014 0.133768 -0.035574 -0.058735 -0.045500 0.454589 8 C 0.133768 5.285479 0.391299 0.423988 0.433557 -0.044113 9 H -0.035574 0.391299 0.586479 -0.026620 -0.031226 -0.010207 10 H -0.058735 0.423988 -0.026620 0.579850 -0.031632 -0.001231 11 H -0.045500 0.433557 -0.031226 -0.031632 0.546529 0.006632 12 H 0.454589 -0.044113 -0.010207 -0.001231 0.006632 0.658143 13 O 0.261801 -0.037582 -0.009941 0.009648 -0.004335 -0.059705 14 H -0.003145 -0.014185 0.006730 0.000110 -0.001058 -0.011269 15 H -0.020661 -0.016852 -0.000349 0.000746 0.002728 0.008580 16 H -0.011621 -0.003749 0.000283 -0.000723 0.000635 -0.000204 17 H -0.001575 -0.009500 -0.000109 0.000466 0.000114 0.002643 18 H 0.014315 0.005122 -0.000006 0.000322 -0.000145 -0.000339 13 14 15 16 17 18 1 C 0.026923 -0.005781 -0.048811 0.400863 0.422521 0.411604 2 C -0.132026 0.022119 0.412354 -0.032977 -0.037948 -0.036361 3 C -0.019534 0.004538 -0.026934 0.014820 -0.005179 -0.017447 4 H -0.000698 -0.000674 -0.006134 -0.000389 -0.000235 0.000094 5 H 0.000510 0.000064 -0.005754 0.000238 -0.000210 0.003256 6 H 0.001130 -0.000174 0.007738 -0.000312 0.003605 -0.000363 7 C 0.261801 -0.003145 -0.020661 -0.011621 -0.001575 0.014315 8 C -0.037582 -0.014185 -0.016852 -0.003749 -0.009500 0.005122 9 H -0.009941 0.006730 -0.000349 0.000283 -0.000109 -0.000006 10 H 0.009648 0.000110 0.000746 -0.000723 0.000466 0.000322 11 H -0.004335 -0.001058 0.002728 0.000635 0.000114 -0.000145 12 H -0.059705 -0.011269 0.008580 -0.000204 0.002643 -0.000339 13 O 8.156995 0.237416 -0.001630 -0.000387 -0.000135 -0.000337 14 H 0.237416 0.507937 -0.000307 -0.000048 -0.000016 0.000031 15 H -0.001630 -0.000307 0.628023 -0.006175 0.007635 -0.007081 16 H -0.000387 -0.000048 -0.006175 0.589971 -0.033143 -0.026447 17 H -0.000135 -0.000016 0.007635 -0.033143 0.562712 -0.031063 18 H -0.000337 0.000031 -0.007081 -0.026447 -0.031063 0.565955 Mulliken charges: 1 1 C -0.497074 2 C 0.347159 3 C -0.532903 4 H 0.143003 5 H 0.115507 6 H 0.113263 7 C 0.148694 8 C -0.518341 9 H 0.109135 10 H 0.115487 11 H 0.135912 12 H 0.070004 13 O -0.428113 14 H 0.257713 15 H 0.072883 16 H 0.109364 17 H 0.119419 18 H 0.118889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149402 2 C 0.420042 3 C -0.161131 7 C 0.218698 8 C -0.157807 13 O -0.170400 Electronic spatial extent (au): = 712.3018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5842 Y= 0.9768 Z= 0.9082 Tot= 1.4561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7253 YY= -43.1680 ZZ= -40.4678 XY= 0.5382 XZ= -2.5061 YZ= -1.6246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7284 YY= -2.7143 ZZ= -0.0141 XY= 0.5382 XZ= -2.5061 YZ= -1.6246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8010 YYY= -3.5122 ZZZ= 0.2153 XYY= -3.5754 XXY= -7.0289 XXZ= 3.2003 XZZ= -2.1130 YZZ= -1.9397 YYZ= 1.2987 XYZ= 3.2511 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.9672 YYYY= -361.7681 ZZZZ= -92.0531 XXXY= 28.9028 XXXZ= -16.6555 YYYX= 9.6674 YYYZ= -1.6046 ZZZX= 0.6822 ZZZY= -1.8005 XXYY= -146.5106 XXZZ= -103.2392 YYZZ= -76.7976 XXYZ= -6.9778 YYXZ= -5.1527 ZZXY= 2.8494 N-N= 2.622664445631D+02 E-N=-1.159895408957D+03 KE= 2.715845270024D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003331776 -0.001615023 -0.011605338 2 6 -0.002619276 -0.009369775 0.000385083 3 6 0.009176661 -0.001284956 0.009208085 4 1 -0.001618152 0.003288518 -0.013347813 5 1 -0.007684572 0.010014769 0.003230801 6 1 -0.005955659 -0.009548308 0.002777487 7 6 -0.001718195 0.011097767 -0.014139730 8 6 -0.010323073 0.000614202 -0.009485346 9 1 0.006800390 -0.009644597 -0.003874119 10 1 -0.002332656 0.002351625 0.015058604 11 1 0.009033128 0.008316725 -0.003288789 12 1 -0.001947561 -0.010560089 -0.003637401 13 8 0.014058142 -0.023108777 0.007364148 14 1 -0.009861590 0.017070616 0.009632701 15 1 0.004046733 0.011453696 -0.001851007 16 1 0.015172397 -0.000737192 0.003159575 17 1 -0.005259786 -0.009312023 0.004344663 18 1 -0.005635155 0.010972823 0.006068394 ------------------------------------------------------------------- Cartesian Forces: Max 0.023108777 RMS 0.008709241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021744457 RMS 0.006125030 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00242 0.00264 0.00289 0.01562 Eigenvalues --- 0.03332 0.03998 0.04594 0.04689 0.04929 Eigenvalues --- 0.05306 0.05345 0.05350 0.05400 0.05432 Eigenvalues --- 0.05492 0.07619 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16646 0.17160 0.17204 Eigenvalues --- 0.19964 0.28174 0.28552 0.28701 0.28873 Eigenvalues --- 0.31728 0.31747 0.32119 0.32137 0.32147 Eigenvalues --- 0.32148 0.32164 0.32201 0.32213 0.32257 Eigenvalues --- 0.32259 0.44028 0.59491 RFO step: Lambda=-1.18755653D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07826789 RMS(Int)= 0.00242861 Iteration 2 RMS(Cart)= 0.00312123 RMS(Int)= 0.00031512 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00031509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90947 -0.00197 0.00000 -0.00662 -0.00662 2.90285 R2 2.10574 -0.01525 0.00000 -0.04575 -0.04575 2.05999 R3 2.10477 -0.01154 0.00000 -0.03457 -0.03457 2.07020 R4 2.10594 -0.01366 0.00000 -0.04100 -0.04100 2.06493 R5 2.90632 -0.00508 0.00000 -0.01701 -0.01701 2.88931 R6 2.91760 -0.00580 0.00000 -0.01975 -0.01975 2.89785 R7 2.11310 -0.01205 0.00000 -0.03659 -0.03659 2.07651 R8 2.10373 -0.01365 0.00000 -0.04082 -0.04082 2.06291 R9 2.10575 -0.01288 0.00000 -0.03865 -0.03865 2.06711 R10 2.10455 -0.01158 0.00000 -0.03467 -0.03467 2.06988 R11 2.90269 -0.00245 0.00000 -0.00815 -0.00815 2.89454 R12 2.11344 -0.00901 0.00000 -0.02738 -0.02738 2.08606 R13 2.66421 0.01710 0.00000 0.03782 0.03782 2.70203 R14 2.10626 -0.01238 0.00000 -0.03717 -0.03717 2.06909 R15 2.10545 -0.01498 0.00000 -0.04491 -0.04491 2.06053 R16 2.10377 -0.01234 0.00000 -0.03689 -0.03689 2.06688 R17 1.78045 0.02174 0.00000 0.03584 0.03584 1.81629 A1 1.94437 0.00440 0.00000 0.02974 0.02974 1.97411 A2 1.94472 -0.00055 0.00000 -0.00349 -0.00366 1.94106 A3 1.94133 -0.00264 0.00000 -0.01916 -0.01917 1.92216 A4 1.88237 -0.00111 0.00000 0.00063 0.00048 1.88285 A5 1.87081 -0.00084 0.00000 -0.00428 -0.00412 1.86668 A6 1.87683 0.00064 0.00000 -0.00403 -0.00420 1.87263 A7 1.91753 -0.00022 0.00000 0.00152 0.00221 1.91974 A8 1.93600 0.00722 0.00000 0.04397 0.04392 1.97993 A9 1.87254 -0.00099 0.00000 0.01754 0.01746 1.88999 A10 1.97457 -0.00721 0.00000 -0.04735 -0.04758 1.92699 A11 1.88201 0.00203 0.00000 -0.00240 -0.00310 1.87891 A12 1.87713 -0.00071 0.00000 -0.01158 -0.01269 1.86444 A13 1.95341 -0.00088 0.00000 -0.00390 -0.00391 1.94949 A14 1.93788 -0.00175 0.00000 -0.00800 -0.00801 1.92987 A15 1.94481 -0.00043 0.00000 -0.00594 -0.00599 1.93882 A16 1.86178 0.00228 0.00000 0.01973 0.01975 1.88153 A17 1.88568 0.00018 0.00000 -0.00287 -0.00292 1.88276 A18 1.87638 0.00082 0.00000 0.00235 0.00231 1.87869 A19 1.98683 0.00755 0.00000 0.02779 0.02806 2.01490 A20 1.90306 -0.00220 0.00000 -0.02489 -0.02484 1.87822 A21 1.92107 -0.01078 0.00000 -0.06707 -0.06712 1.85395 A22 1.88511 -0.00236 0.00000 0.00638 0.00613 1.89124 A23 1.90082 0.00329 0.00000 0.01875 0.01892 1.91974 A24 1.86259 0.00455 0.00000 0.04181 0.04056 1.90315 A25 1.93315 -0.00151 0.00000 -0.01161 -0.01172 1.92143 A26 1.93930 0.00510 0.00000 0.03236 0.03250 1.97180 A27 1.95444 -0.00462 0.00000 -0.02667 -0.02671 1.92772 A28 1.87771 -0.00191 0.00000 -0.01142 -0.01133 1.86637 A29 1.86861 0.00254 0.00000 0.00976 0.00946 1.87807 A30 1.88735 0.00041 0.00000 0.00759 0.00778 1.89513 A31 1.87561 0.00516 0.00000 0.03003 0.03003 1.90564 D1 3.11052 0.00114 0.00000 -0.02774 -0.02792 3.08260 D2 -0.97649 -0.00311 0.00000 -0.05603 -0.05625 -1.03273 D3 1.06909 -0.00061 0.00000 -0.03558 -0.03542 1.03367 D4 -1.06957 0.00237 0.00000 -0.00892 -0.00904 -1.07860 D5 1.12661 -0.00188 0.00000 -0.03722 -0.03736 1.08924 D6 -3.11100 0.00062 0.00000 -0.01676 -0.01654 -3.12754 D7 1.02441 0.00103 0.00000 -0.02936 -0.02937 0.99504 D8 -3.06260 -0.00322 0.00000 -0.05765 -0.05770 -3.12030 D9 -1.01702 -0.00072 0.00000 -0.03720 -0.03687 -1.05389 D10 -3.03829 0.00062 0.00000 -0.01960 -0.01955 -3.05784 D11 -0.95990 0.00174 0.00000 -0.00260 -0.00258 -0.96248 D12 1.13124 0.00131 0.00000 -0.00897 -0.00893 1.12230 D13 1.07085 -0.00340 0.00000 -0.04371 -0.04370 1.02715 D14 -3.13395 -0.00228 0.00000 -0.02671 -0.02673 3.12251 D15 -1.04281 -0.00271 0.00000 -0.03308 -0.03308 -1.07589 D16 -1.00278 0.00047 0.00000 0.00078 0.00076 -1.00202 D17 1.07561 0.00159 0.00000 0.01778 0.01773 1.09334 D18 -3.11644 0.00116 0.00000 0.01141 0.01138 -3.10507 D19 0.97762 0.00109 0.00000 0.06302 0.06316 1.04078 D20 -1.12837 0.00068 0.00000 0.05432 0.05497 -1.07340 D21 3.11720 0.00262 0.00000 0.05660 0.05626 -3.10972 D22 3.14159 0.00099 0.00000 0.06354 0.06310 -3.07849 D23 1.03561 0.00058 0.00000 0.05483 0.05490 1.09051 D24 -1.00201 0.00251 0.00000 0.05711 0.05620 -0.94581 D25 -1.06514 -0.00127 0.00000 0.02456 0.02482 -1.04032 D26 3.11205 -0.00168 0.00000 0.01585 0.01663 3.12868 D27 1.07444 0.00026 0.00000 0.01813 0.01792 1.09236 D28 -3.05240 -0.00310 0.00000 -0.06050 -0.06048 -3.11288 D29 -0.96638 -0.00315 0.00000 -0.06131 -0.06136 -1.02774 D30 1.14626 -0.00224 0.00000 -0.04732 -0.04753 1.09873 D31 -0.93638 -0.00269 0.00000 -0.06957 -0.06937 -1.00575 D32 1.14964 -0.00274 0.00000 -0.07038 -0.07025 1.07939 D33 -3.02091 -0.00183 0.00000 -0.05639 -0.05642 -3.07733 D34 1.08013 0.00314 0.00000 -0.00701 -0.00693 1.07320 D35 -3.11704 0.00309 0.00000 -0.00782 -0.00782 -3.12486 D36 -1.00440 0.00400 0.00000 0.00617 0.00602 -0.99838 D37 3.01238 -0.00313 0.00000 -0.00402 -0.00458 3.00780 D38 -1.08133 0.00135 0.00000 -0.00157 -0.00204 -1.08337 D39 0.94965 0.00266 0.00000 0.03759 0.03862 0.98827 Item Value Threshold Converged? Maximum Force 0.021744 0.000450 NO RMS Force 0.006125 0.000300 NO Maximum Displacement 0.212059 0.001800 NO RMS Displacement 0.078642 0.001200 NO Predicted change in Energy=-6.529229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040750 -0.028753 -0.038071 2 6 0 -0.024931 0.003130 1.496313 3 6 0 1.388161 0.027276 2.079657 4 1 0 1.376011 -0.034666 3.169476 5 1 0 1.973879 -0.816390 1.703221 6 1 0 1.913850 0.946935 1.801034 7 6 0 -0.850967 1.171685 2.047396 8 6 0 -2.316569 1.208512 1.603727 9 1 0 -2.814146 2.089548 2.022094 10 1 0 -2.432224 1.262684 0.520844 11 1 0 -2.848222 0.324503 1.967252 12 1 0 -0.365148 2.107539 1.720678 13 8 0 -0.773667 1.078668 3.472122 14 1 0 -1.176751 1.859276 3.861942 15 1 0 -0.511544 -0.920246 1.839882 16 1 0 -0.940404 -0.105989 -0.506776 17 1 0 0.532325 0.867290 -0.432514 18 1 0 0.622094 -0.891717 -0.371772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536121 0.000000 3 C 2.510663 1.528955 0.000000 4 H 3.474379 2.182553 1.091645 0.000000 5 H 2.718356 2.170176 1.093865 1.765911 0.000000 6 H 2.800496 2.177727 1.095332 1.767892 1.767055 7 C 2.566200 1.533476 2.514837 2.770158 3.471405 8 C 3.127824 2.591542 3.917506 4.199072 4.745321 9 H 4.108760 3.522684 4.681417 4.835926 5.609932 10 H 2.845311 2.886707 4.307143 4.816743 5.013413 11 H 3.534441 2.880284 4.248285 4.406641 4.962259 12 H 2.796729 2.143508 2.744168 3.117642 3.744424 13 O 3.769763 2.370908 2.778108 2.439718 3.777468 14 H 4.500784 3.219963 3.620985 3.253170 4.663232 15 H 2.150930 1.098843 2.136392 2.472839 2.491343 16 H 1.090098 2.205077 3.482759 4.345767 3.725829 17 H 1.095501 2.185791 2.783718 3.807842 3.078022 18 H 1.092714 2.170055 2.727804 3.720667 2.477619 6 7 8 9 10 6 H 0.000000 7 C 2.784855 0.000000 8 C 4.243088 1.531727 0.000000 9 H 4.869125 2.167299 1.094914 0.000000 10 H 4.541689 2.199776 1.090388 1.755939 0.000000 11 H 4.805453 2.170984 1.093745 1.766226 1.773509 12 H 2.558768 1.103896 2.151736 2.467542 2.534992 13 O 3.167433 1.429850 2.426583 2.699632 3.390385 14 H 3.825116 1.967611 2.611936 2.473686 3.618711 15 H 3.061112 2.129424 2.800982 3.793948 3.192814 16 H 3.818560 2.857314 2.841825 3.837509 2.270418 17 H 2.627488 2.855889 3.518367 4.326416 3.139073 18 H 3.125758 3.504270 4.116953 5.140650 3.842794 11 12 13 14 15 11 H 0.000000 12 H 3.066867 0.000000 13 O 2.671550 2.071960 0.000000 14 H 2.956212 2.303333 0.961137 0.000000 15 H 2.650602 3.033665 2.593949 3.500995 0.000000 16 H 3.153714 3.192519 4.154858 4.796230 2.520663 17 H 4.181099 2.641952 4.122678 4.727295 3.073879 18 H 4.358133 3.787946 4.539393 5.359863 2.485430 16 17 18 16 H 0.000000 17 H 1.766838 0.000000 18 H 1.754136 1.762343 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429053 1.344188 0.070380 2 6 0 0.690821 0.054527 -0.318793 3 6 0 1.537021 -1.164077 0.050872 4 1 0 1.076524 -2.093475 -0.289495 5 1 0 2.529021 -1.095801 -0.404995 6 1 0 1.674178 -1.234303 1.135311 7 6 0 -0.707826 -0.058134 0.299787 8 6 0 -1.683041 1.063832 -0.069451 9 1 0 -2.640244 0.913049 0.440318 10 1 0 -1.322827 2.052305 0.217099 11 1 0 -1.877577 1.062249 -1.145756 12 1 0 -0.587993 -0.067542 1.397120 13 8 0 -1.231258 -1.319718 -0.123171 14 1 0 -2.058006 -1.488913 0.336879 15 1 0 0.557564 0.049227 -1.409513 16 1 0 0.895649 2.248037 -0.224323 17 1 0 1.600373 1.392100 1.151341 18 1 0 2.407243 1.378801 -0.415388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3880749 2.9492222 1.9167477 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7002809105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.90D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999935 0.001483 -0.000569 0.011272 Ang= 1.30 deg. 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) = -273.076641353 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522699 0.001281697 0.000625898 2 6 -0.000981944 -0.003719085 -0.000919237 3 6 0.004078303 -0.001923370 0.002852253 4 1 -0.000487957 0.000710011 -0.001826589 5 1 -0.000198126 0.000579287 -0.000528136 6 1 -0.000205509 -0.000142823 -0.000299463 7 6 -0.001241315 0.004227845 -0.005862991 8 6 0.000000059 -0.001204595 0.002228868 9 1 0.000406689 -0.000396666 0.000231601 10 1 0.001599534 0.000112533 -0.000784377 11 1 0.000905602 -0.000149064 -0.000496221 12 1 -0.000173596 -0.001414417 0.000457813 13 8 0.000129732 -0.000678827 0.003115145 14 1 -0.001446307 0.001223693 0.000273413 15 1 -0.000502332 0.000948596 -0.000513911 16 1 -0.001318956 0.000272794 0.000367375 17 1 -0.000410213 -0.000110777 0.000434323 18 1 0.000369034 0.000383169 0.000644237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862991 RMS 0.001590944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004077611 RMS 0.001266455 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.57D-03 DEPred=-6.53D-03 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4945D-01 Trust test= 8.53D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00249 0.00265 0.00296 0.01559 Eigenvalues --- 0.03339 0.03954 0.04608 0.04751 0.04985 Eigenvalues --- 0.05198 0.05279 0.05364 0.05486 0.05513 Eigenvalues --- 0.05619 0.07809 0.15763 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16920 0.17222 0.17989 Eigenvalues --- 0.21421 0.27494 0.28256 0.28646 0.28832 Eigenvalues --- 0.30958 0.31750 0.31920 0.32125 0.32142 Eigenvalues --- 0.32158 0.32168 0.32207 0.32211 0.32252 Eigenvalues --- 0.32974 0.43178 0.58619 RFO step: Lambda=-9.78334054D-04 EMin= 2.36071006D-03 Quartic linear search produced a step of -0.05890. Iteration 1 RMS(Cart)= 0.05940927 RMS(Int)= 0.00145609 Iteration 2 RMS(Cart)= 0.00186160 RMS(Int)= 0.00003601 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00003598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90285 -0.00219 0.00039 -0.00805 -0.00766 2.89518 R2 2.05999 0.00101 0.00269 -0.00310 -0.00040 2.05958 R3 2.07020 -0.00043 0.00204 -0.00582 -0.00378 2.06641 R4 2.06493 -0.00030 0.00242 -0.00630 -0.00389 2.06104 R5 2.88931 0.00301 0.00100 0.00757 0.00857 2.89788 R6 2.89785 0.00091 0.00116 0.00042 0.00159 2.89943 R7 2.07651 -0.00074 0.00215 -0.00700 -0.00485 2.07166 R8 2.06291 -0.00186 0.00240 -0.01079 -0.00839 2.05452 R9 2.06711 -0.00037 0.00228 -0.00619 -0.00391 2.06320 R10 2.06988 -0.00014 0.00204 -0.00500 -0.00295 2.06692 R11 2.89454 -0.00317 0.00048 -0.01136 -0.01088 2.88367 R12 2.08606 -0.00141 0.00161 -0.00779 -0.00617 2.07989 R13 2.70203 0.00327 -0.00223 0.01194 0.00972 2.71174 R14 2.06909 -0.00042 0.00219 -0.00612 -0.00393 2.06515 R15 2.06053 0.00061 0.00265 -0.00414 -0.00150 2.05904 R16 2.06688 -0.00048 0.00217 -0.00628 -0.00411 2.06277 R17 1.81629 0.00171 -0.00211 0.00740 0.00529 1.82158 A1 1.97411 -0.00107 -0.00175 -0.00236 -0.00412 1.96999 A2 1.94106 -0.00020 0.00022 -0.00267 -0.00246 1.93860 A3 1.92216 -0.00044 0.00113 -0.00400 -0.00287 1.91929 A4 1.88285 0.00047 -0.00003 0.00086 0.00082 1.88368 A5 1.86668 0.00100 0.00024 0.00713 0.00736 1.87405 A6 1.87263 0.00036 0.00025 0.00169 0.00195 1.87457 A7 1.91974 0.00068 -0.00013 0.00419 0.00410 1.92384 A8 1.97993 -0.00380 -0.00259 -0.02040 -0.02302 1.95690 A9 1.88999 0.00081 -0.00103 0.00106 -0.00011 1.88988 A10 1.92699 0.00281 0.00280 0.00996 0.01278 1.93976 A11 1.87891 -0.00060 0.00018 0.00992 0.01012 1.88903 A12 1.86444 0.00017 0.00075 -0.00360 -0.00297 1.86147 A13 1.94949 -0.00046 0.00023 -0.00202 -0.00180 1.94769 A14 1.92987 -0.00014 0.00047 -0.00109 -0.00062 1.92924 A15 1.93882 -0.00040 0.00035 -0.00507 -0.00473 1.93409 A16 1.88153 0.00073 -0.00116 0.01062 0.00945 1.89098 A17 1.88276 0.00030 0.00017 -0.00012 0.00004 1.88280 A18 1.87869 0.00002 -0.00014 -0.00185 -0.00199 1.87670 A19 2.01490 -0.00408 -0.00165 -0.01841 -0.02009 1.99481 A20 1.87822 0.00074 0.00146 0.00201 0.00344 1.88166 A21 1.85395 0.00312 0.00395 0.00499 0.00883 1.86278 A22 1.89124 0.00149 -0.00036 0.00643 0.00609 1.89733 A23 1.91974 -0.00047 -0.00111 -0.00333 -0.00445 1.91529 A24 1.90315 -0.00069 -0.00239 0.00974 0.00738 1.91053 A25 1.92143 0.00016 0.00069 0.00121 0.00191 1.92334 A26 1.97180 -0.00231 -0.00191 -0.01098 -0.01294 1.95886 A27 1.92772 -0.00036 0.00157 -0.00572 -0.00418 1.92354 A28 1.86637 0.00109 0.00067 0.00483 0.00549 1.87186 A29 1.87807 0.00054 -0.00056 0.00811 0.00758 1.88565 A30 1.89513 0.00106 -0.00046 0.00382 0.00329 1.89842 A31 1.90564 -0.00086 -0.00177 -0.00100 -0.00277 1.90287 D1 3.08260 -0.00035 0.00164 -0.03215 -0.03051 3.05210 D2 -1.03273 0.00108 0.00331 -0.03082 -0.02750 -1.06023 D3 1.03367 -0.00048 0.00209 -0.04705 -0.04497 0.98870 D4 -1.07860 -0.00065 0.00053 -0.03471 -0.03418 -1.11278 D5 1.08924 0.00079 0.00220 -0.03338 -0.03117 1.05808 D6 -3.12754 -0.00078 0.00097 -0.04961 -0.04864 3.10701 D7 0.99504 -0.00061 0.00173 -0.03687 -0.03515 0.95989 D8 -3.12030 0.00082 0.00340 -0.03554 -0.03214 3.13075 D9 -1.05389 -0.00074 0.00217 -0.05177 -0.04961 -1.10350 D10 -3.05784 -0.00141 0.00115 -0.02791 -0.02676 -3.08460 D11 -0.96248 -0.00088 0.00015 -0.01657 -0.01642 -0.97890 D12 1.12230 -0.00120 0.00053 -0.02288 -0.02236 1.09994 D13 1.02715 0.00096 0.00257 -0.01186 -0.00926 1.01789 D14 3.12251 0.00149 0.00157 -0.00051 0.00109 3.12360 D15 -1.07589 0.00117 0.00195 -0.00683 -0.00485 -1.08075 D16 -1.00202 -0.00041 -0.00004 -0.01859 -0.01866 -1.02068 D17 1.09334 0.00012 -0.00104 -0.00724 -0.00831 1.08502 D18 -3.10507 -0.00021 -0.00067 -0.01356 -0.01425 -3.11932 D19 1.04078 -0.00049 -0.00372 -0.05988 -0.06354 0.97724 D20 -1.07340 -0.00028 -0.00324 -0.05755 -0.06076 -1.13416 D21 -3.10972 -0.00140 -0.00331 -0.07228 -0.07554 3.09792 D22 -3.07849 -0.00023 -0.00372 -0.06177 -0.06546 3.13923 D23 1.09051 -0.00001 -0.00323 -0.05943 -0.06268 1.02783 D24 -0.94581 -0.00113 -0.00331 -0.07417 -0.07747 -1.02328 D25 -1.04032 0.00064 -0.00146 -0.04677 -0.04827 -1.08859 D26 3.12868 0.00085 -0.00098 -0.04444 -0.04549 3.08319 D27 1.09236 -0.00027 -0.00106 -0.05917 -0.06028 1.03208 D28 -3.11288 0.00046 0.00356 -0.06767 -0.06407 3.10624 D29 -1.02774 0.00044 0.00361 -0.06794 -0.06430 -1.09205 D30 1.09873 -0.00008 0.00280 -0.07489 -0.07202 1.02671 D31 -1.00575 -0.00019 0.00409 -0.07256 -0.06849 -1.07424 D32 1.07939 -0.00021 0.00414 -0.07283 -0.06872 1.01067 D33 -3.07733 -0.00073 0.00332 -0.07978 -0.07644 3.12942 D34 1.07320 -0.00041 0.00041 -0.05883 -0.05846 1.01473 D35 -3.12486 -0.00044 0.00046 -0.05910 -0.05869 3.09964 D36 -0.99838 -0.00095 -0.00035 -0.06605 -0.06641 -1.06480 D37 3.00780 0.00222 0.00027 0.03532 0.03567 3.04348 D38 -1.08337 -0.00105 0.00012 0.01387 0.01400 -1.06937 D39 0.98827 0.00006 -0.00227 0.02560 0.02324 1.01151 Item Value Threshold Converged? Maximum Force 0.004078 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.233966 0.001800 NO RMS Displacement 0.059658 0.001200 NO Predicted change in Energy=-5.579122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004783 -0.037446 -0.008605 2 6 0 -0.018157 -0.000631 1.522959 3 6 0 1.415983 0.028350 2.065173 4 1 0 1.433643 -0.002831 3.151789 5 1 0 1.985476 -0.823224 1.687659 6 1 0 1.933530 0.937852 1.746926 7 6 0 -0.838752 1.176831 2.065480 8 6 0 -2.280546 1.219553 1.567489 9 1 0 -2.811733 2.059942 2.021216 10 1 0 -2.339927 1.345315 0.486804 11 1 0 -2.802198 0.301263 1.843443 12 1 0 -0.333320 2.106809 1.763714 13 8 0 -0.823252 1.066702 3.496156 14 1 0 -1.255425 1.840290 3.875581 15 1 0 -0.503225 -0.914779 1.884711 16 1 0 -1.000165 -0.148635 -0.438370 17 1 0 0.439635 0.873073 -0.419926 18 1 0 0.595715 -0.879150 -0.355695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532065 0.000000 3 C 2.514649 1.533491 0.000000 4 H 3.472514 2.181929 1.087206 0.000000 5 H 2.730548 2.172172 1.091796 1.766704 0.000000 6 H 2.791084 2.177153 1.093769 1.763070 1.762839 7 C 2.543973 1.534315 2.530383 2.781267 3.481269 8 C 3.040265 2.570843 3.915479 4.218937 4.731419 9 H 4.049466 3.506892 4.690723 4.853498 5.606882 10 H 2.758688 2.876770 4.281648 4.812429 4.985352 11 H 3.371992 2.818640 4.232812 4.443713 4.920423 12 H 2.801229 2.144434 2.733300 3.082125 3.737338 13 O 3.764622 2.383460 2.853079 2.521124 3.838156 14 H 4.491870 3.233366 3.700963 3.339470 4.731253 15 H 2.145414 1.096276 2.146024 2.487688 2.498169 16 H 1.089883 2.198422 3.483795 4.339807 3.726812 17 H 1.093498 2.178930 2.800452 3.809516 3.115922 18 H 1.090658 2.162863 2.712379 3.711132 2.471813 6 7 8 9 10 6 H 0.000000 7 C 2.800738 0.000000 8 C 4.227290 1.525972 0.000000 9 H 4.883834 2.162059 1.092833 0.000000 10 H 4.473965 2.184979 1.089597 1.757188 0.000000 11 H 4.779297 2.161259 1.091571 1.767667 1.773191 12 H 2.550558 1.100630 2.148818 2.492195 2.497368 13 O 3.267454 1.434992 2.422153 2.667589 3.381438 14 H 3.938908 1.972374 2.600669 2.430846 3.592346 15 H 3.064148 2.126050 2.795509 3.767865 3.230425 16 H 3.816089 2.837636 2.744955 3.769503 2.209705 17 H 2.632711 2.811367 3.386627 4.235472 2.961611 18 H 3.084195 3.485231 4.046735 5.089073 3.778365 11 12 13 14 15 11 H 0.000000 12 H 3.059692 0.000000 13 O 2.689533 2.079233 0.000000 14 H 2.981727 2.319761 0.963937 0.000000 15 H 2.601103 3.028779 2.573993 3.481346 0.000000 16 H 2.942176 3.221938 4.121752 4.757221 2.496124 17 H 3.994907 2.624471 4.119232 4.718063 3.065413 18 H 4.216087 3.777691 4.542748 5.359642 2.495668 16 17 18 16 H 0.000000 17 H 1.765574 0.000000 18 H 1.757077 1.760333 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377287 1.357036 0.043328 2 6 0 0.691428 0.036323 -0.320727 3 6 0 1.578603 -1.149305 0.077770 4 1 0 1.138452 -2.097055 -0.222323 5 1 0 2.562646 -1.064771 -0.387560 6 1 0 1.727700 -1.176379 1.160991 7 6 0 -0.704240 -0.081804 0.305594 8 6 0 -1.647783 1.065854 -0.042539 9 1 0 -2.629483 0.896809 0.406876 10 1 0 -1.284420 2.024639 0.326135 11 1 0 -1.778086 1.132010 -1.124284 12 1 0 -0.580744 -0.118106 1.398670 13 8 0 -1.259745 -1.322399 -0.154343 14 1 0 -2.102078 -1.473223 0.289394 15 1 0 0.551296 0.009780 -1.407686 16 1 0 0.824270 2.230642 -0.301390 17 1 0 1.508218 1.446923 1.125232 18 1 0 2.368426 1.399299 -0.409872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810816 2.9641311 1.9231384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.9101582622 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.86D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000192 0.000994 -0.003070 Ang= 0.37 deg. 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) = -273.077116196 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220551 0.000062187 -0.000067653 2 6 0.000113663 -0.000280402 0.000150483 3 6 -0.000441970 -0.000255530 -0.000276669 4 1 -0.000413746 0.000051062 0.001434767 5 1 0.000324243 -0.000638346 -0.000185597 6 1 0.000249263 0.000695952 -0.000529896 7 6 -0.001106334 0.000481985 -0.001585519 8 6 -0.000074011 -0.000193452 0.000797885 9 1 -0.000514985 0.000400427 0.000491513 10 1 0.000214818 0.000466078 -0.000830960 11 1 -0.000599583 -0.000701752 -0.000016025 12 1 0.000571940 0.000182949 0.000836903 13 8 0.001314616 0.000992355 0.001181316 14 1 0.000034490 -0.000878247 -0.000885231 15 1 -0.000340359 -0.000267424 0.000501761 16 1 -0.000612276 -0.000310846 0.000002206 17 1 0.000278810 0.000808155 -0.000444154 18 1 0.000780870 -0.000615150 -0.000575130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585519 RMS 0.000625409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426177 RMS 0.000498723 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.75D-04 DEPred=-5.58D-04 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 8.4853D-01 9.2630D-01 Trust test= 8.51D-01 RLast= 3.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00257 0.00269 0.00298 0.01508 Eigenvalues --- 0.03391 0.04033 0.04675 0.04881 0.05180 Eigenvalues --- 0.05243 0.05369 0.05421 0.05538 0.05546 Eigenvalues --- 0.05615 0.07680 0.15456 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.16244 0.16787 0.17002 0.18231 Eigenvalues --- 0.22751 0.28180 0.28583 0.28803 0.30215 Eigenvalues --- 0.31337 0.31750 0.32111 0.32137 0.32152 Eigenvalues --- 0.32162 0.32207 0.32211 0.32251 0.32772 Eigenvalues --- 0.33461 0.42537 0.59118 RFO step: Lambda=-3.24951570D-04 EMin= 2.08982745D-03 Quartic linear search produced a step of -0.06629. Iteration 1 RMS(Cart)= 0.03453480 RMS(Int)= 0.00069701 Iteration 2 RMS(Cart)= 0.00081581 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89518 0.00109 0.00051 0.00083 0.00134 2.89653 R2 2.05958 0.00059 0.00003 0.00311 0.00314 2.06272 R3 2.06641 0.00095 0.00025 0.00248 0.00273 2.06914 R4 2.06104 0.00109 0.00026 0.00305 0.00331 2.06436 R5 2.89788 -0.00011 -0.00057 0.00345 0.00288 2.90076 R6 2.89943 0.00066 -0.00011 0.00340 0.00330 2.90273 R7 2.07166 0.00054 0.00032 0.00101 0.00133 2.07299 R8 2.05452 0.00143 0.00056 0.00230 0.00286 2.05738 R9 2.06320 0.00073 0.00026 0.00195 0.00221 2.06541 R10 2.06692 0.00085 0.00020 0.00250 0.00270 2.06962 R11 2.88367 0.00078 0.00072 -0.00134 -0.00062 2.88305 R12 2.07989 0.00019 0.00041 -0.00081 -0.00040 2.07948 R13 2.71174 0.00030 -0.00064 0.00293 0.00228 2.71403 R14 2.06515 0.00076 0.00026 0.00198 0.00224 2.06740 R15 2.05904 0.00087 0.00010 0.00345 0.00355 2.06259 R16 2.06277 0.00087 0.00027 0.00221 0.00248 2.06525 R17 1.82158 -0.00107 -0.00035 -0.00091 -0.00126 1.82032 A1 1.96999 -0.00044 0.00027 -0.00520 -0.00493 1.96505 A2 1.93860 0.00014 0.00016 0.00006 0.00022 1.93882 A3 1.91929 0.00038 0.00019 0.00187 0.00206 1.92136 A4 1.88368 0.00013 -0.00005 0.00080 0.00074 1.88442 A5 1.87405 0.00001 -0.00049 0.00289 0.00240 1.87645 A6 1.87457 -0.00023 -0.00013 -0.00012 -0.00025 1.87433 A7 1.92384 0.00015 -0.00027 0.00309 0.00281 1.92665 A8 1.95690 0.00072 0.00153 -0.00488 -0.00335 1.95355 A9 1.88988 -0.00000 0.00001 0.00360 0.00361 1.89349 A10 1.93976 -0.00080 -0.00085 0.00115 0.00030 1.94007 A11 1.88903 0.00002 -0.00067 0.00026 -0.00042 1.88861 A12 1.86147 -0.00010 0.00020 -0.00318 -0.00297 1.85851 A13 1.94769 -0.00056 0.00012 -0.00388 -0.00376 1.94393 A14 1.92924 0.00012 0.00004 0.00094 0.00098 1.93022 A15 1.93409 -0.00027 0.00031 -0.00311 -0.00280 1.93129 A16 1.89098 0.00024 -0.00063 0.00425 0.00363 1.89461 A17 1.88280 0.00039 -0.00000 0.00194 0.00193 1.88473 A18 1.87670 0.00012 0.00013 0.00018 0.00031 1.87701 A19 1.99481 0.00076 0.00133 -0.00263 -0.00131 1.99350 A20 1.88166 0.00010 -0.00023 0.00514 0.00489 1.88655 A21 1.86278 -0.00100 -0.00059 -0.00101 -0.00158 1.86120 A22 1.89733 0.00004 -0.00040 0.00791 0.00749 1.90482 A23 1.91529 0.00048 0.00030 -0.00034 -0.00005 1.91524 A24 1.91053 -0.00045 -0.00049 -0.00972 -0.01020 1.90033 A25 1.92334 0.00009 -0.00013 0.00135 0.00121 1.92456 A26 1.95886 -0.00048 0.00086 -0.00888 -0.00802 1.95084 A27 1.92354 0.00047 0.00028 0.00251 0.00278 1.92633 A28 1.87186 0.00008 -0.00036 0.00196 0.00159 1.87345 A29 1.88565 -0.00023 -0.00050 0.00163 0.00112 1.88678 A30 1.89842 0.00006 -0.00022 0.00178 0.00157 1.89998 A31 1.90287 -0.00090 0.00018 -0.00718 -0.00700 1.89587 D1 3.05210 0.00005 0.00202 -0.05506 -0.05303 2.99906 D2 -1.06023 -0.00036 0.00182 -0.05480 -0.05298 -1.11321 D3 0.98870 -0.00007 0.00298 -0.05928 -0.05631 0.93239 D4 -1.11278 0.00001 0.00227 -0.05767 -0.05540 -1.16818 D5 1.05808 -0.00040 0.00207 -0.05742 -0.05535 1.00273 D6 3.10701 -0.00010 0.00322 -0.06189 -0.05868 3.04833 D7 0.95989 0.00006 0.00233 -0.05659 -0.05425 0.90564 D8 3.13075 -0.00035 0.00213 -0.05633 -0.05420 3.07655 D9 -1.10350 -0.00005 0.00329 -0.06081 -0.05753 -1.16103 D10 -3.08460 0.00001 0.00177 -0.03610 -0.03433 -3.11893 D11 -0.97890 0.00002 0.00109 -0.03267 -0.03159 -1.01048 D12 1.09994 0.00007 0.00148 -0.03384 -0.03236 1.06758 D13 1.01789 -0.00045 0.00061 -0.03288 -0.03226 0.98563 D14 3.12360 -0.00044 -0.00007 -0.02945 -0.02952 3.09408 D15 -1.08075 -0.00039 0.00032 -0.03061 -0.03030 -1.11104 D16 -1.02068 0.00011 0.00124 -0.02983 -0.02859 -1.04927 D17 1.08502 0.00012 0.00055 -0.02640 -0.02585 1.05917 D18 -3.11932 0.00017 0.00094 -0.02757 -0.02662 3.13724 D19 0.97724 0.00030 0.00421 0.03322 0.03743 1.01467 D20 -1.13416 -0.00032 0.00403 0.02115 0.02517 -1.10899 D21 3.09792 0.00067 0.00501 0.03041 0.03542 3.13334 D22 3.13923 0.00043 0.00434 0.03451 0.03885 -3.10510 D23 1.02783 -0.00019 0.00416 0.02244 0.02660 1.05442 D24 -1.02328 0.00080 0.00513 0.03170 0.03684 -0.98644 D25 -1.08859 -0.00004 0.00320 0.03355 0.03675 -1.05184 D26 3.08319 -0.00065 0.00302 0.02149 0.02450 3.10769 D27 1.03208 0.00033 0.00400 0.03074 0.03474 1.06683 D28 3.10624 -0.00046 0.00425 -0.07308 -0.06884 3.03740 D29 -1.09205 -0.00060 0.00426 -0.07550 -0.07124 -1.16329 D30 1.02671 -0.00053 0.00477 -0.07751 -0.07275 0.95396 D31 -1.07424 0.00020 0.00454 -0.06252 -0.05797 -1.13221 D32 1.01067 0.00006 0.00456 -0.06494 -0.06037 0.95029 D33 3.12942 0.00013 0.00507 -0.06695 -0.06188 3.06754 D34 1.01473 -0.00004 0.00388 -0.06977 -0.06589 0.94884 D35 3.09964 -0.00018 0.00389 -0.07218 -0.06829 3.03135 D36 -1.06480 -0.00010 0.00440 -0.07420 -0.06980 -1.13459 D37 3.04348 -0.00018 -0.00236 0.02374 0.02138 3.06486 D38 -1.06937 0.00041 -0.00093 0.01966 0.01874 -1.05063 D39 1.01151 0.00048 -0.00154 0.02321 0.02166 1.03317 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.112522 0.001800 NO RMS Displacement 0.034565 0.001200 NO Predicted change in Energy=-1.802324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004131 -0.031919 -0.015748 2 6 0 -0.021308 -0.000829 1.516501 3 6 0 1.408463 0.011491 2.074957 4 1 0 1.409317 0.010614 3.163676 5 1 0 1.965004 -0.862066 1.726050 6 1 0 1.947514 0.902951 1.737050 7 6 0 -0.836224 1.185678 2.052777 8 6 0 -2.286625 1.213266 1.580377 9 1 0 -2.832949 2.018266 2.080760 10 1 0 -2.359148 1.389912 0.505733 11 1 0 -2.781920 0.268311 1.817309 12 1 0 -0.336375 2.113910 1.737416 13 8 0 -0.794475 1.099070 3.485755 14 1 0 -1.239562 1.870065 3.853664 15 1 0 -0.521387 -0.909139 1.874630 16 1 0 -0.986258 -0.184571 -0.448525 17 1 0 0.410265 0.900243 -0.421983 18 1 0 0.644034 -0.845969 -0.363894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532776 0.000000 3 C 2.518944 1.535014 0.000000 4 H 3.476362 2.181743 1.088720 0.000000 5 H 2.751004 2.175103 1.092966 1.771194 0.000000 6 H 2.779033 2.177549 1.095198 1.766687 1.765138 7 C 2.543134 1.536059 2.533343 2.767188 3.485238 8 C 3.057068 2.570947 3.916956 4.196808 4.733346 9 H 4.080151 3.507201 4.692202 4.816658 5.607360 10 H 2.806891 2.901949 4.307830 4.813362 5.025820 11 H 3.348480 2.789965 4.206145 4.409715 4.880509 12 H 2.791793 2.149463 2.752918 3.083101 3.762035 13 O 3.765293 2.384434 2.833040 2.478945 3.815408 14 H 4.487389 3.232138 3.691901 3.309108 4.718105 15 H 2.149235 1.096979 2.147560 2.497039 2.491271 16 H 1.091544 2.196865 3.484406 4.338764 3.727964 17 H 1.094943 2.180804 2.832135 3.827074 3.183864 18 H 1.092410 2.166294 2.695845 3.709871 2.472465 6 7 8 9 10 6 H 0.000000 7 C 2.815816 0.000000 8 C 4.248385 1.525643 0.000000 9 H 4.920863 2.163538 1.094020 0.000000 10 H 4.505620 2.180448 1.091477 1.760689 0.000000 11 H 4.772501 2.163964 1.092883 1.770411 1.776783 12 H 2.585067 1.100416 2.153902 2.521886 2.476454 13 O 3.258057 1.436201 2.422812 2.640892 3.378361 14 H 3.946241 1.968315 2.587578 2.388312 3.562676 15 H 3.065628 2.125822 2.776194 3.735708 3.246057 16 H 3.816603 2.855976 2.785919 3.828843 2.296613 17 H 2.650390 2.785613 3.373521 4.246426 2.961432 18 H 3.028489 3.486983 4.075463 5.125387 3.843764 11 12 13 14 15 11 H 0.000000 12 H 3.064850 0.000000 13 O 2.724668 2.072787 0.000000 14 H 3.015166 2.313809 0.963272 0.000000 15 H 2.549448 3.031812 2.589055 3.486592 0.000000 16 H 2.926347 3.237854 4.142834 4.774360 2.477530 17 H 3.950166 2.587173 4.094063 4.684404 3.068595 18 H 4.211464 3.759999 4.546678 5.358411 2.524517 16 17 18 16 H 0.000000 17 H 1.768559 0.000000 18 H 1.761381 1.762748 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384131 1.357163 0.062280 2 6 0 0.691818 0.044469 -0.321044 3 6 0 1.572304 -1.154737 0.057002 4 1 0 1.105443 -2.095735 -0.229135 5 1 0 2.546410 -1.086379 -0.433936 6 1 0 1.748257 -1.179354 1.137693 7 6 0 -0.704526 -0.072718 0.308217 8 6 0 -1.655872 1.060385 -0.064076 9 1 0 -2.656752 0.859624 0.329387 10 1 0 -1.329141 2.015931 0.350051 11 1 0 -1.730339 1.153123 -1.150469 12 1 0 -0.585378 -0.099102 1.401845 13 8 0 -1.249272 -1.327146 -0.130343 14 1 0 -2.098470 -1.462380 0.303784 15 1 0 0.545308 0.032977 -1.408135 16 1 0 0.857632 2.235063 -0.316610 17 1 0 1.466799 1.456021 1.149613 18 1 0 2.397272 1.380003 -0.345620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759651 2.9652004 1.9222409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8068875741 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.95D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000216 0.001099 -0.000067 Ang= -0.13 deg. 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) = -273.077241164 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186204 -0.000151520 -0.000334800 2 6 0.000508679 0.000312522 0.000538252 3 6 -0.000635640 0.000437622 -0.000433143 4 1 -0.000022175 -0.000085025 0.000202157 5 1 -0.000198243 -0.000008582 0.000055735 6 1 0.000032749 -0.000038779 -0.000001004 7 6 0.000017642 -0.000274648 0.000576547 8 6 0.000173559 -0.000055623 -0.000772267 9 1 -0.000045877 -0.000084715 -0.000165484 10 1 -0.000209980 -0.000106275 -0.000035914 11 1 -0.000288322 0.000240727 -0.000019829 12 1 0.000242421 0.000018872 -0.000235901 13 8 0.000692907 0.000321310 0.000816378 14 1 -0.000185297 -0.000539046 -0.000100878 15 1 0.000094289 -0.000054201 0.000134255 16 1 0.000165016 0.000064866 0.000047248 17 1 0.000029654 -0.000075042 -0.000038152 18 1 -0.000185178 0.000077536 -0.000233200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816378 RMS 0.000299107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828130 RMS 0.000246501 Search for a local minimum. Step number 4 out of a maximum of 97 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 2 3 4 DE= -1.25D-04 DEPred=-1.80D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 1.4270D+00 8.8718D-01 Trust test= 6.93D-01 RLast= 2.96D-01 DXMaxT set to 8.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00254 0.00283 0.00385 0.01426 Eigenvalues --- 0.03394 0.04213 0.04613 0.04900 0.05226 Eigenvalues --- 0.05306 0.05411 0.05457 0.05534 0.05556 Eigenvalues --- 0.05593 0.07676 0.15126 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16060 0.16121 0.16968 0.16987 0.18384 Eigenvalues --- 0.22439 0.28323 0.28600 0.28850 0.30675 Eigenvalues --- 0.31333 0.31753 0.32115 0.32137 0.32155 Eigenvalues --- 0.32162 0.32205 0.32210 0.32248 0.33212 Eigenvalues --- 0.33247 0.42202 0.59078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.98663036D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87780 0.12220 Iteration 1 RMS(Cart)= 0.01550894 RMS(Int)= 0.00006827 Iteration 2 RMS(Cart)= 0.00011579 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 0.00056 -0.00016 0.00203 0.00187 2.89839 R2 2.06272 -0.00018 -0.00038 -0.00027 -0.00065 2.06207 R3 2.06914 -0.00004 -0.00033 0.00023 -0.00010 2.06904 R4 2.06436 -0.00009 -0.00040 0.00017 -0.00024 2.06412 R5 2.90076 -0.00083 -0.00035 -0.00201 -0.00237 2.89839 R6 2.90273 -0.00056 -0.00040 -0.00102 -0.00143 2.90131 R7 2.07299 0.00005 -0.00016 0.00006 -0.00010 2.07289 R8 2.05738 0.00020 -0.00035 0.00090 0.00055 2.05794 R9 2.06541 -0.00011 -0.00027 -0.00015 -0.00042 2.06499 R10 2.06962 -0.00002 -0.00033 0.00026 -0.00007 2.06955 R11 2.88305 0.00066 0.00008 0.00184 0.00192 2.88496 R12 2.07948 0.00019 0.00005 0.00014 0.00019 2.07968 R13 2.71403 0.00074 -0.00028 0.00224 0.00196 2.71599 R14 2.06740 -0.00012 -0.00027 -0.00012 -0.00040 2.06700 R15 2.06259 0.00003 -0.00043 0.00041 -0.00002 2.06257 R16 2.06525 -0.00008 -0.00030 0.00003 -0.00027 2.06498 R17 1.82032 -0.00038 0.00015 -0.00047 -0.00031 1.82001 A1 1.96505 -0.00006 0.00060 -0.00125 -0.00064 1.96441 A2 1.93882 0.00002 -0.00003 0.00016 0.00013 1.93895 A3 1.92136 0.00039 -0.00025 0.00248 0.00223 1.92359 A4 1.88442 -0.00003 -0.00009 -0.00034 -0.00043 1.88399 A5 1.87645 -0.00018 -0.00029 -0.00047 -0.00077 1.87568 A6 1.87433 -0.00016 0.00003 -0.00063 -0.00060 1.87373 A7 1.92665 0.00030 -0.00034 0.00232 0.00198 1.92863 A8 1.95355 -0.00016 0.00041 -0.00037 0.00004 1.95359 A9 1.89349 -0.00004 -0.00044 0.00132 0.00088 1.89437 A10 1.94007 -0.00014 -0.00004 -0.00169 -0.00172 1.93834 A11 1.88861 -0.00005 0.00005 -0.00044 -0.00039 1.88822 A12 1.85851 0.00008 0.00036 -0.00121 -0.00085 1.85766 A13 1.94393 -0.00002 0.00046 -0.00122 -0.00076 1.94317 A14 1.93022 -0.00022 -0.00012 -0.00122 -0.00134 1.92888 A15 1.93129 0.00012 0.00034 0.00028 0.00063 1.93191 A16 1.89461 0.00003 -0.00044 0.00047 0.00002 1.89463 A17 1.88473 0.00002 -0.00024 0.00112 0.00088 1.88561 A18 1.87701 0.00007 -0.00004 0.00070 0.00066 1.87767 A19 1.99350 -0.00048 0.00016 -0.00153 -0.00137 1.99213 A20 1.88655 0.00008 -0.00060 -0.00163 -0.00222 1.88433 A21 1.86120 -0.00020 0.00019 -0.00167 -0.00148 1.85972 A22 1.90482 -0.00009 -0.00092 0.00012 -0.00080 1.90402 A23 1.91524 0.00073 0.00001 0.00522 0.00523 1.92047 A24 1.90033 -0.00003 0.00125 -0.00062 0.00062 1.90095 A25 1.92456 0.00007 -0.00015 0.00026 0.00011 1.92466 A26 1.95084 0.00020 0.00098 -0.00020 0.00078 1.95161 A27 1.92633 0.00040 -0.00034 0.00256 0.00222 1.92855 A28 1.87345 -0.00017 -0.00019 -0.00089 -0.00109 1.87237 A29 1.88678 -0.00027 -0.00014 -0.00130 -0.00143 1.88534 A30 1.89998 -0.00028 -0.00019 -0.00057 -0.00077 1.89922 A31 1.89587 0.00009 0.00085 -0.00091 -0.00005 1.89582 D1 2.99906 0.00012 0.00648 -0.00107 0.00541 3.00448 D2 -1.11321 0.00005 0.00647 -0.00180 0.00467 -1.10854 D3 0.93239 0.00003 0.00688 -0.00268 0.00420 0.93660 D4 -1.16818 0.00005 0.00677 -0.00226 0.00450 -1.16368 D5 1.00273 -0.00002 0.00676 -0.00300 0.00376 1.00649 D6 3.04833 -0.00004 0.00717 -0.00388 0.00329 3.05162 D7 0.90564 0.00011 0.00663 -0.00136 0.00527 0.91091 D8 3.07655 0.00004 0.00662 -0.00210 0.00453 3.08108 D9 -1.16103 0.00002 0.00703 -0.00297 0.00406 -1.15697 D10 -3.11893 -0.00000 0.00419 -0.01248 -0.00829 -3.12722 D11 -1.01048 -0.00012 0.00386 -0.01354 -0.00968 -1.02016 D12 1.06758 -0.00009 0.00395 -0.01327 -0.00932 1.05826 D13 0.98563 0.00008 0.00394 -0.01248 -0.00854 0.97710 D14 3.09408 -0.00004 0.00361 -0.01354 -0.00993 3.08415 D15 -1.11104 -0.00001 0.00370 -0.01327 -0.00957 -1.12061 D16 -1.04927 0.00009 0.00349 -0.00981 -0.00631 -1.05558 D17 1.05917 -0.00002 0.00316 -0.01086 -0.00770 1.05147 D18 3.13724 0.00000 0.00325 -0.01060 -0.00734 3.12990 D19 1.01467 -0.00046 -0.00457 -0.02057 -0.02515 0.98953 D20 -1.10899 -0.00009 -0.00308 -0.01853 -0.02161 -1.13060 D21 3.13334 0.00002 -0.00433 -0.01612 -0.02045 3.11288 D22 -3.10510 -0.00029 -0.00475 -0.01907 -0.02382 -3.12892 D23 1.05442 0.00009 -0.00325 -0.01703 -0.02028 1.03414 D24 -0.98644 0.00019 -0.00450 -0.01463 -0.01913 -1.00556 D25 -1.05184 -0.00037 -0.00449 -0.02122 -0.02571 -1.07755 D26 3.10769 0.00000 -0.00299 -0.01918 -0.02217 3.08552 D27 1.06683 0.00010 -0.00425 -0.01677 -0.02102 1.04581 D28 3.03740 0.00014 0.00841 0.00181 0.01022 3.04762 D29 -1.16329 0.00012 0.00871 0.00073 0.00943 -1.15386 D30 0.95396 0.00018 0.00889 0.00164 0.01053 0.96449 D31 -1.13221 -0.00014 0.00708 -0.00123 0.00585 -1.12636 D32 0.95029 -0.00017 0.00738 -0.00231 0.00506 0.95535 D33 3.06754 -0.00011 0.00756 -0.00140 0.00616 3.07370 D34 0.94884 0.00020 0.00805 0.00121 0.00926 0.95811 D35 3.03135 0.00017 0.00834 0.00013 0.00847 3.03982 D36 -1.13459 0.00023 0.00853 0.00104 0.00957 -1.12503 D37 3.06486 0.00033 -0.00261 0.01651 0.01389 3.07875 D38 -1.05063 0.00006 -0.00229 0.01673 0.01444 -1.03619 D39 1.03317 0.00036 -0.00265 0.01961 0.01697 1.05014 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.048097 0.001800 NO RMS Displacement 0.015517 0.001200 NO Predicted change in Energy=-3.013258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005256 -0.036875 -0.012007 2 6 0 -0.018483 -0.001463 1.521291 3 6 0 1.413417 0.019922 2.070500 4 1 0 1.419991 0.030581 3.159441 5 1 0 1.968113 -0.857059 1.727994 6 1 0 1.949270 0.908174 1.719440 7 6 0 -0.833919 1.182355 2.060548 8 6 0 -2.279373 1.219584 1.570693 9 1 0 -2.826339 2.027730 2.064804 10 1 0 -2.338881 1.397890 0.495536 11 1 0 -2.785625 0.278852 1.800508 12 1 0 -0.326743 2.110465 1.756374 13 8 0 -0.802225 1.082320 3.493951 14 1 0 -1.258677 1.844613 3.865618 15 1 0 -0.511870 -0.910385 1.886912 16 1 0 -0.999054 -0.190485 -0.435668 17 1 0 0.396927 0.894320 -0.424204 18 1 0 0.631225 -0.851253 -0.365226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533764 0.000000 3 C 2.520456 1.533762 0.000000 4 H 3.477638 2.180314 1.089013 0.000000 5 H 2.755810 2.172863 1.092745 1.771266 0.000000 6 H 2.776905 2.176868 1.095159 1.767458 1.765355 7 C 2.543362 1.535305 2.530192 2.759395 3.481549 8 C 3.042241 2.570023 3.914805 4.197992 4.730573 9 H 4.066233 3.506721 4.691147 4.818522 5.605552 10 H 2.786029 2.897345 4.296400 4.805730 5.015371 11 H 3.333968 2.795284 4.215672 4.426685 4.888105 12 H 2.800285 2.147214 2.738102 3.057056 3.751448 13 O 3.765568 2.383323 2.839714 2.481189 3.815045 14 H 4.488545 3.231400 3.700275 3.311292 4.720237 15 H 2.150714 1.096927 2.146138 2.497365 2.485641 16 H 1.091200 2.197028 3.484991 4.338831 3.732268 17 H 1.094889 2.181729 2.832203 3.825600 3.188716 18 H 1.092284 2.168689 2.702505 3.717938 2.483721 6 7 8 9 10 6 H 0.000000 7 C 2.817387 0.000000 8 C 4.242701 1.526657 0.000000 9 H 4.917227 2.164351 1.093809 0.000000 10 H 4.486201 2.181887 1.091465 1.759806 0.000000 11 H 4.777221 2.166355 1.092741 1.769204 1.776169 12 H 2.574315 1.100517 2.154277 2.519912 2.479148 13 O 3.278710 1.437239 2.428935 2.652037 3.383990 14 H 3.971639 1.969081 2.588274 2.394583 3.567051 15 H 3.064705 2.124483 2.785826 3.744454 3.256076 16 H 3.813680 2.853604 2.766405 3.809437 2.277107 17 H 2.646728 2.787819 3.353802 4.227200 2.929872 18 H 3.029631 3.488064 4.062970 5.113545 3.823753 11 12 13 14 15 11 H 0.000000 12 H 3.066407 0.000000 13 O 2.728952 2.074208 0.000000 14 H 3.007965 2.321226 0.963106 0.000000 15 H 2.567433 3.029331 2.576384 3.473184 0.000000 16 H 2.900448 3.248295 4.135297 4.765510 2.479916 17 H 3.931511 2.599543 4.101859 4.695386 3.069874 18 H 4.200287 3.767050 4.548268 5.360920 2.526320 16 17 18 16 H 0.000000 17 H 1.767963 0.000000 18 H 1.760507 1.762214 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377342 1.360057 0.050115 2 6 0 0.691796 0.039173 -0.320995 3 6 0 1.574625 -1.152588 0.069828 4 1 0 1.106717 -2.097929 -0.200988 5 1 0 2.545255 -1.089778 -0.428194 6 1 0 1.756823 -1.161477 1.149688 7 6 0 -0.704060 -0.078790 0.307363 8 6 0 -1.648909 1.065490 -0.051194 9 1 0 -2.648350 0.871186 0.348535 10 1 0 -1.311853 2.015901 0.366428 11 1 0 -1.732521 1.167042 -1.135988 12 1 0 -0.582178 -0.115879 1.400481 13 8 0 -1.251596 -1.328967 -0.143098 14 1 0 -2.106844 -1.460353 0.279825 15 1 0 0.545902 0.015278 -1.407914 16 1 0 0.844000 2.230882 -0.334498 17 1 0 1.461585 1.468700 1.136338 18 1 0 2.389471 1.388105 -0.359633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640447 2.9724611 1.9230938 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8113567936 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.90D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000355 -0.000220 -0.000070 Ang= 0.05 deg. 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) = -273.077274519 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034432 -0.000142413 0.000072275 2 6 0.000134402 0.000183948 0.000010253 3 6 -0.000283526 0.000157304 -0.000302322 4 1 0.000035232 -0.000100148 0.000065645 5 1 0.000087117 -0.000047195 0.000091429 6 1 0.000039654 -0.000030220 0.000013850 7 6 -0.000166500 -0.000330619 0.000170686 8 6 0.000257305 0.000203635 0.000091357 9 1 -0.000118250 0.000075355 0.000002291 10 1 -0.000009698 -0.000026497 0.000114732 11 1 -0.000129895 0.000013123 0.000005303 12 1 0.000011971 0.000141224 -0.000035883 13 8 0.000227383 0.000346519 -0.000212000 14 1 -0.000215581 -0.000308854 -0.000034063 15 1 0.000001914 -0.000094636 -0.000025554 16 1 0.000069373 -0.000037607 0.000002596 17 1 0.000040304 0.000006778 -0.000003387 18 1 -0.000015636 -0.000009700 -0.000027209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346519 RMS 0.000139063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390267 RMS 0.000101660 Search for a local minimum. Step number 5 out of a maximum of 97 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 2 3 4 5 DE= -3.34D-05 DEPred=-3.01D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 1.4921D+00 2.4605D-01 Trust test= 1.11D+00 RLast= 8.20D-02 DXMaxT set to 8.87D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00211 0.00257 0.00285 0.00372 0.01015 Eigenvalues --- 0.03393 0.04161 0.04718 0.04939 0.05215 Eigenvalues --- 0.05330 0.05397 0.05443 0.05522 0.05569 Eigenvalues --- 0.05584 0.07919 0.15537 0.15695 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 Eigenvalues --- 0.16081 0.16153 0.16961 0.17502 0.18832 Eigenvalues --- 0.24535 0.28593 0.28788 0.28803 0.30439 Eigenvalues --- 0.31516 0.31754 0.32130 0.32138 0.32161 Eigenvalues --- 0.32200 0.32210 0.32240 0.32567 0.32800 Eigenvalues --- 0.33346 0.43745 0.58871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.51602261D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38517 -0.35764 -0.02753 Iteration 1 RMS(Cart)= 0.00568938 RMS(Int)= 0.00003341 Iteration 2 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89839 -0.00004 0.00076 -0.00058 0.00018 2.89857 R2 2.06207 -0.00006 -0.00016 -0.00007 -0.00023 2.06184 R3 2.06904 0.00002 0.00004 0.00005 0.00008 2.06912 R4 2.06412 0.00001 -0.00000 0.00002 0.00002 2.06414 R5 2.89839 -0.00016 -0.00083 -0.00009 -0.00093 2.89747 R6 2.90131 0.00020 -0.00046 0.00107 0.00061 2.90191 R7 2.07289 0.00007 -0.00000 0.00020 0.00019 2.07309 R8 2.05794 0.00007 0.00029 0.00001 0.00031 2.05824 R9 2.06499 0.00005 -0.00010 0.00020 0.00010 2.06509 R10 2.06955 -0.00001 0.00005 -0.00005 0.00000 2.06955 R11 2.88496 -0.00006 0.00072 -0.00075 -0.00002 2.88494 R12 2.07968 0.00013 0.00006 0.00035 0.00041 2.08008 R13 2.71599 -0.00025 0.00082 -0.00071 0.00011 2.71609 R14 2.06700 0.00012 -0.00009 0.00042 0.00033 2.06733 R15 2.06257 -0.00012 0.00009 -0.00038 -0.00029 2.06228 R16 2.06498 0.00005 -0.00004 0.00016 0.00013 2.06511 R17 1.82001 -0.00015 -0.00015 -0.00018 -0.00033 1.81967 A1 1.96441 0.00003 -0.00038 0.00021 -0.00017 1.96424 A2 1.93895 -0.00001 0.00006 -0.00005 0.00001 1.93895 A3 1.92359 0.00002 0.00092 -0.00033 0.00059 1.92418 A4 1.88399 0.00001 -0.00014 0.00043 0.00028 1.88427 A5 1.87568 -0.00004 -0.00023 -0.00020 -0.00043 1.87526 A6 1.87373 -0.00001 -0.00024 -0.00008 -0.00031 1.87341 A7 1.92863 -0.00014 0.00084 -0.00098 -0.00014 1.92849 A8 1.95359 0.00026 -0.00008 0.00164 0.00156 1.95515 A9 1.89437 -0.00006 0.00044 -0.00106 -0.00063 1.89375 A10 1.93834 -0.00008 -0.00066 0.00044 -0.00022 1.93813 A11 1.88822 0.00006 -0.00016 -0.00030 -0.00047 1.88775 A12 1.85766 -0.00004 -0.00041 0.00021 -0.00020 1.85746 A13 1.94317 0.00000 -0.00040 -0.00009 -0.00048 1.94269 A14 1.92888 0.00011 -0.00049 0.00084 0.00035 1.92922 A15 1.93191 0.00006 0.00016 0.00057 0.00073 1.93265 A16 1.89463 -0.00012 0.00011 -0.00121 -0.00110 1.89353 A17 1.88561 -0.00001 0.00039 0.00011 0.00050 1.88612 A18 1.87767 -0.00006 0.00026 -0.00027 -0.00001 1.87766 A19 1.99213 0.00039 -0.00056 0.00215 0.00159 1.99372 A20 1.88433 -0.00002 -0.00072 0.00112 0.00040 1.88472 A21 1.85972 -0.00015 -0.00061 -0.00006 -0.00067 1.85905 A22 1.90402 -0.00018 -0.00010 -0.00131 -0.00141 1.90261 A23 1.92047 -0.00013 0.00201 -0.00174 0.00027 1.92074 A24 1.90095 0.00009 -0.00004 -0.00016 -0.00021 1.90075 A25 1.92466 0.00008 0.00007 0.00056 0.00063 1.92530 A26 1.95161 -0.00002 0.00008 -0.00068 -0.00060 1.95101 A27 1.92855 0.00014 0.00093 0.00079 0.00172 1.93027 A28 1.87237 -0.00005 -0.00037 -0.00025 -0.00063 1.87174 A29 1.88534 -0.00011 -0.00052 -0.00033 -0.00085 1.88449 A30 1.89922 -0.00006 -0.00025 -0.00012 -0.00037 1.89885 A31 1.89582 0.00006 -0.00021 0.00032 0.00011 1.89593 D1 3.00448 -0.00003 0.00063 -0.00246 -0.00183 3.00265 D2 -1.10854 -0.00004 0.00034 -0.00142 -0.00108 -1.10962 D3 0.93660 0.00002 0.00007 -0.00087 -0.00080 0.93579 D4 -1.16368 0.00000 0.00021 -0.00179 -0.00158 -1.16526 D5 1.00649 -0.00001 -0.00008 -0.00075 -0.00082 1.00566 D6 3.05162 0.00005 -0.00035 -0.00020 -0.00055 3.05108 D7 0.91091 -0.00001 0.00054 -0.00212 -0.00158 0.90933 D8 3.08108 -0.00002 0.00025 -0.00108 -0.00083 3.08025 D9 -1.15697 0.00004 -0.00002 -0.00053 -0.00055 -1.15752 D10 -3.12722 0.00014 -0.00414 0.00346 -0.00067 -3.12789 D11 -1.02016 0.00007 -0.00460 0.00244 -0.00216 -1.02232 D12 1.05826 0.00010 -0.00448 0.00300 -0.00148 1.05679 D13 0.97710 -0.00004 -0.00418 0.00174 -0.00244 0.97466 D14 3.08415 -0.00011 -0.00464 0.00072 -0.00392 3.08023 D15 -1.12061 -0.00007 -0.00452 0.00128 -0.00324 -1.12385 D16 -1.05558 0.00001 -0.00322 0.00142 -0.00180 -1.05738 D17 1.05147 -0.00006 -0.00368 0.00040 -0.00328 1.04819 D18 3.12990 -0.00002 -0.00356 0.00096 -0.00260 3.12730 D19 0.98953 0.00005 -0.00865 0.00302 -0.00564 0.98389 D20 -1.13060 0.00004 -0.00763 0.00246 -0.00517 -1.13576 D21 3.11288 0.00002 -0.00690 0.00212 -0.00478 3.10810 D22 -3.12892 -0.00000 -0.00811 0.00327 -0.00483 -3.13375 D23 1.03414 -0.00001 -0.00708 0.00272 -0.00436 1.02978 D24 -1.00556 -0.00003 -0.00635 0.00238 -0.00397 -1.00954 D25 -1.07755 0.00000 -0.00889 0.00327 -0.00562 -1.08317 D26 3.08552 -0.00001 -0.00786 0.00271 -0.00515 3.08036 D27 1.04581 -0.00002 -0.00714 0.00238 -0.00476 1.04105 D28 3.04762 -0.00001 0.00204 0.00208 0.00413 3.05175 D29 -1.15386 -0.00004 0.00167 0.00170 0.00337 -1.15048 D30 0.96449 -0.00002 0.00205 0.00163 0.00368 0.96817 D31 -1.12636 0.00009 0.00066 0.00402 0.00467 -1.12168 D32 0.95535 0.00006 0.00029 0.00363 0.00392 0.95927 D33 3.07370 0.00008 0.00067 0.00356 0.00423 3.07793 D34 0.95811 0.00001 0.00175 0.00196 0.00372 0.96183 D35 3.03982 -0.00002 0.00138 0.00158 0.00296 3.04278 D36 -1.12503 -0.00000 0.00176 0.00151 0.00328 -1.12175 D37 3.07875 0.00008 0.00594 0.01295 0.01889 3.09764 D38 -1.03619 0.00038 0.00608 0.01450 0.02058 -1.01562 D39 1.05014 0.00014 0.00713 0.01176 0.01889 1.06903 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.028518 0.001800 NO RMS Displacement 0.005692 0.001200 NO Predicted change in Energy=-7.590602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006147 -0.039763 -0.011764 2 6 0 -0.017090 -0.001141 1.521568 3 6 0 1.415240 0.022206 2.068204 4 1 0 1.423059 0.035833 3.157266 5 1 0 1.969546 -0.856210 1.728583 6 1 0 1.951133 0.909023 1.713594 7 6 0 -0.832955 1.182292 2.061937 8 6 0 -2.277802 1.223573 1.570660 9 1 0 -2.823275 2.034080 2.062938 10 1 0 -2.335070 1.401445 0.495464 11 1 0 -2.788787 0.285213 1.800019 12 1 0 -0.325047 2.111148 1.760489 13 8 0 -0.802581 1.078982 3.495192 14 1 0 -1.273768 1.831524 3.867883 15 1 0 -0.508601 -0.910376 1.889243 16 1 0 -1.000185 -0.196645 -0.433340 17 1 0 0.393410 0.891458 -0.426567 18 1 0 0.631421 -0.853359 -0.364862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533857 0.000000 3 C 2.520009 1.533273 0.000000 4 H 3.477225 2.179657 1.089175 0.000000 5 H 2.756584 2.172722 1.092801 1.770741 0.000000 6 H 2.776328 2.176965 1.095159 1.767911 1.765393 7 C 2.545047 1.535626 2.529865 2.757483 3.481469 8 C 3.043106 2.571605 3.915276 4.198144 4.731849 9 H 4.067115 3.508544 4.691766 4.818910 5.606844 10 H 2.785362 2.897096 4.294256 4.803501 5.014709 11 H 3.336353 2.800328 4.220774 4.432151 4.893841 12 H 2.805173 2.147950 2.736232 3.051851 3.751185 13 O 3.766250 2.383035 2.841092 2.481095 3.814521 14 H 4.490015 3.231578 3.707187 3.316980 4.724363 15 H 2.150408 1.097030 2.145437 2.496899 2.483940 16 H 1.091078 2.196899 3.484236 4.338042 3.732056 17 H 1.094933 2.181851 2.832599 3.825719 3.191115 18 H 1.092296 2.169207 2.701999 3.717895 2.484572 6 7 8 9 10 6 H 0.000000 7 C 2.819071 0.000000 8 C 4.243025 1.526643 0.000000 9 H 4.917597 2.164929 1.093984 0.000000 10 H 4.483063 2.181333 1.091312 1.759416 0.000000 11 H 4.781574 2.167633 1.092809 1.768856 1.775864 12 H 2.574548 1.100733 2.153387 2.517649 2.478741 13 O 3.284192 1.437295 2.429199 2.654575 3.383914 14 H 3.986471 1.969076 2.579713 2.387431 3.561536 15 H 3.064532 2.124685 2.790216 3.749360 3.259313 16 H 3.813411 2.855843 2.768635 3.811981 2.280019 17 H 2.647093 2.789481 3.351803 4.224960 2.924865 18 H 3.027807 3.489645 4.064907 5.115315 3.824183 11 12 13 14 15 11 H 0.000000 12 H 3.066858 0.000000 13 O 2.729230 2.074272 0.000000 14 H 2.993730 2.327954 0.962930 0.000000 15 H 2.576168 3.029831 2.573527 3.466772 0.000000 16 H 2.901582 3.254936 4.135171 4.763280 2.479004 17 H 3.930851 2.605195 4.104358 4.701649 3.069724 18 H 4.204864 3.770975 4.548662 5.362320 2.526637 16 17 18 16 H 0.000000 17 H 1.768084 0.000000 18 H 1.760142 1.762057 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378111 1.360153 0.046153 2 6 0 0.692279 0.038041 -0.320415 3 6 0 1.575186 -1.151989 0.073575 4 1 0 1.106431 -2.098145 -0.193556 5 1 0 2.544867 -1.092146 -0.426775 6 1 0 1.759705 -1.157213 1.153066 7 6 0 -0.704201 -0.079637 0.307395 8 6 0 -1.649258 1.065597 -0.047495 9 1 0 -2.647814 0.872710 0.355596 10 1 0 -1.309738 2.015029 0.369958 11 1 0 -1.737532 1.169200 -1.131795 12 1 0 -0.583130 -0.118906 1.400744 13 8 0 -1.251907 -1.328873 -0.145644 14 1 0 -2.114922 -1.452652 0.263157 15 1 0 0.546973 0.010882 -1.407440 16 1 0 0.845478 2.229480 -0.342462 17 1 0 1.461578 1.472954 1.132058 18 1 0 2.390662 1.386807 -0.362675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3655046 2.9700103 1.9222790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7849124604 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000192 -0.000037 0.000105 Ang= 0.03 deg. 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) = -273.077286259 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035993 0.000041643 0.000103626 2 6 -0.000131304 0.000006559 -0.000113280 3 6 -0.000061162 0.000070721 -0.000010310 4 1 0.000069520 -0.000023189 -0.000001947 5 1 0.000055656 -0.000013761 0.000031963 6 1 0.000003416 -0.000019544 0.000033525 7 6 -0.000163119 -0.000204851 0.000162278 8 6 0.000151872 0.000088762 0.000101804 9 1 0.000002658 0.000063568 0.000012795 10 1 -0.000018941 -0.000004236 0.000009810 11 1 0.000009826 -0.000036829 0.000005988 12 1 0.000031021 0.000020069 -0.000022227 13 8 0.000284590 0.000150845 -0.000323927 14 1 -0.000234477 -0.000111705 0.000017046 15 1 -0.000022435 -0.000004579 -0.000020619 16 1 -0.000025565 -0.000000944 -0.000036948 17 1 0.000007539 -0.000004361 -0.000013200 18 1 0.000004913 -0.000018167 0.000063621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323927 RMS 0.000095474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308703 RMS 0.000063045 Search for a local minimum. Step number 6 out of a maximum of 97 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 2 3 4 5 6 DE= -1.17D-05 DEPred=-7.59D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 1.4921D+00 1.1918D-01 Trust test= 1.55D+00 RLast= 3.97D-02 DXMaxT set to 8.87D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00252 0.00276 0.00356 0.00460 Eigenvalues --- 0.03428 0.04207 0.04725 0.04947 0.05216 Eigenvalues --- 0.05328 0.05429 0.05445 0.05526 0.05561 Eigenvalues --- 0.05578 0.07955 0.15444 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16060 Eigenvalues --- 0.16107 0.16928 0.17233 0.17484 0.19046 Eigenvalues --- 0.23597 0.28583 0.28733 0.29604 0.31265 Eigenvalues --- 0.31493 0.31755 0.32123 0.32139 0.32164 Eigenvalues --- 0.32199 0.32220 0.32245 0.32574 0.33110 Eigenvalues --- 0.34443 0.44721 0.59648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.02599759D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77554 -2.00000 0.22526 -0.00080 Iteration 1 RMS(Cart)= 0.00771425 RMS(Int)= 0.00018214 Iteration 2 RMS(Cart)= 0.00018333 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89857 -0.00012 -0.00011 -0.00018 -0.00028 2.89829 R2 2.06184 0.00004 -0.00026 0.00046 0.00020 2.06204 R3 2.06912 0.00000 0.00017 -0.00001 0.00016 2.06929 R4 2.06414 -0.00000 0.00010 -0.00004 0.00006 2.06420 R5 2.89747 0.00008 -0.00111 0.00069 -0.00042 2.89704 R6 2.90191 -0.00007 0.00140 -0.00194 -0.00054 2.90137 R7 2.07309 0.00001 0.00037 -0.00020 0.00016 2.07325 R8 2.05824 -0.00000 0.00042 -0.00003 0.00039 2.05864 R9 2.06509 0.00003 0.00028 -0.00007 0.00021 2.06530 R10 2.06955 -0.00003 0.00002 -0.00007 -0.00005 2.06950 R11 2.88494 -0.00018 -0.00047 -0.00065 -0.00112 2.88382 R12 2.08008 0.00004 0.00068 -0.00020 0.00048 2.08057 R13 2.71609 -0.00031 -0.00025 0.00001 -0.00024 2.71585 R14 2.06733 0.00005 0.00068 -0.00014 0.00054 2.06786 R15 2.06228 -0.00001 -0.00050 0.00058 0.00008 2.06236 R16 2.06511 0.00003 0.00029 -0.00001 0.00028 2.06539 R17 1.81967 0.00003 -0.00052 0.00029 -0.00024 1.81944 A1 1.96424 0.00005 -0.00016 -0.00001 -0.00017 1.96407 A2 1.93895 0.00003 -0.00001 0.00056 0.00054 1.93950 A3 1.92418 -0.00011 0.00055 -0.00091 -0.00036 1.92382 A4 1.88427 -0.00002 0.00060 -0.00035 0.00025 1.88453 A5 1.87526 0.00002 -0.00058 0.00054 -0.00004 1.87522 A6 1.87341 0.00003 -0.00042 0.00018 -0.00024 1.87317 A7 1.92849 -0.00003 -0.00069 0.00132 0.00063 1.92912 A8 1.95515 0.00009 0.00276 -0.00202 0.00074 1.95589 A9 1.89375 -0.00002 -0.00130 0.00132 0.00001 1.89376 A10 1.93813 -0.00006 0.00000 -0.00095 -0.00095 1.93718 A11 1.88775 0.00003 -0.00074 0.00101 0.00027 1.88802 A12 1.85746 -0.00001 -0.00016 -0.00059 -0.00075 1.85670 A13 1.94269 0.00008 -0.00069 0.00084 0.00014 1.94283 A14 1.92922 0.00006 0.00092 -0.00040 0.00052 1.92974 A15 1.93265 0.00001 0.00116 -0.00043 0.00073 1.93338 A16 1.89353 -0.00008 -0.00196 0.00046 -0.00149 1.89204 A17 1.88612 -0.00005 0.00069 -0.00049 0.00021 1.88632 A18 1.87766 -0.00003 -0.00016 -0.00000 -0.00017 1.87749 A19 1.99372 0.00016 0.00313 -0.00196 0.00117 1.99488 A20 1.88472 -0.00001 0.00121 -0.00076 0.00045 1.88517 A21 1.85905 -0.00007 -0.00086 -0.00047 -0.00133 1.85772 A22 1.90261 -0.00006 -0.00232 0.00091 -0.00141 1.90120 A23 1.92074 -0.00005 -0.00069 0.00215 0.00146 1.92219 A24 1.90075 0.00003 -0.00051 0.00012 -0.00040 1.90035 A25 1.92530 -0.00003 0.00110 -0.00088 0.00023 1.92552 A26 1.95101 0.00004 -0.00125 0.00040 -0.00085 1.95016 A27 1.93027 -0.00003 0.00255 -0.00056 0.00199 1.93226 A28 1.87174 -0.00001 -0.00087 0.00013 -0.00074 1.87100 A29 1.88449 0.00004 -0.00118 0.00095 -0.00023 1.88426 A30 1.89885 -0.00000 -0.00049 0.00002 -0.00047 1.89838 A31 1.89593 0.00002 0.00020 -0.00055 -0.00035 1.89558 D1 3.00265 0.00001 -0.00451 0.00670 0.00220 3.00485 D2 -1.10962 -0.00003 -0.00300 0.00498 0.00198 -1.10764 D3 0.93579 -0.00000 -0.00241 0.00390 0.00149 0.93729 D4 -1.16526 0.00003 -0.00385 0.00665 0.00280 -1.16246 D5 1.00566 -0.00000 -0.00235 0.00493 0.00258 1.00824 D6 3.05108 0.00003 -0.00176 0.00385 0.00209 3.05317 D7 0.90933 0.00002 -0.00403 0.00664 0.00261 0.91194 D8 3.08025 -0.00002 -0.00253 0.00492 0.00239 3.08264 D9 -1.15752 0.00001 -0.00194 0.00384 0.00191 -1.15562 D10 -3.12789 0.00003 0.00064 -0.00298 -0.00235 -3.13024 D11 -1.02232 0.00003 -0.00168 -0.00211 -0.00379 -1.02610 D12 1.05679 0.00003 -0.00056 -0.00264 -0.00320 1.05359 D13 0.97466 -0.00002 -0.00243 -0.00065 -0.00308 0.97158 D14 3.08023 -0.00003 -0.00475 0.00023 -0.00452 3.07571 D15 -1.12385 -0.00002 -0.00363 -0.00030 -0.00393 -1.12778 D16 -1.05738 0.00001 -0.00180 -0.00001 -0.00180 -1.05918 D17 1.04819 0.00000 -0.00411 0.00087 -0.00324 1.04495 D18 3.12730 0.00001 -0.00299 0.00034 -0.00265 3.12464 D19 0.98389 0.00005 -0.00434 0.00623 0.00190 0.98578 D20 -1.13576 0.00003 -0.00430 0.00691 0.00260 -1.13316 D21 3.10810 0.00003 -0.00387 0.00739 0.00352 3.11163 D22 -3.13375 0.00003 -0.00320 0.00576 0.00256 -3.13119 D23 1.02978 0.00001 -0.00317 0.00644 0.00327 1.03305 D24 -1.00954 0.00001 -0.00273 0.00691 0.00419 -1.00535 D25 -1.08317 0.00003 -0.00418 0.00612 0.00194 -1.08123 D26 3.08036 0.00001 -0.00415 0.00680 0.00265 3.08301 D27 1.04105 0.00001 -0.00371 0.00728 0.00356 1.04461 D28 3.05175 -0.00002 0.00498 0.00068 0.00566 3.05741 D29 -1.15048 -0.00002 0.00381 0.00051 0.00433 -1.14616 D30 0.96817 -0.00002 0.00412 0.00041 0.00454 0.97271 D31 -1.12168 0.00003 0.00694 -0.00095 0.00599 -1.11569 D32 0.95927 0.00003 0.00577 -0.00111 0.00466 0.96393 D33 3.07793 0.00003 0.00608 -0.00121 0.00487 3.08279 D34 0.96183 0.00001 0.00447 0.00105 0.00552 0.96735 D35 3.04278 0.00000 0.00330 0.00088 0.00418 3.04697 D36 -1.12175 0.00000 0.00361 0.00078 0.00439 -1.11736 D37 3.09764 0.00010 0.03045 0.01520 0.04564 -3.13990 D38 -1.01562 0.00021 0.03331 0.01380 0.04711 -0.96851 D39 1.06903 0.00013 0.02975 0.01627 0.04602 1.11504 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.047461 0.001800 NO RMS Displacement 0.007726 0.001200 NO Predicted change in Energy=-1.000553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005605 -0.040315 -0.012725 2 6 0 -0.015864 -0.000097 1.520421 3 6 0 1.416157 0.023348 2.067236 4 1 0 1.423899 0.040490 3.156457 5 1 0 1.969589 -0.857449 1.732027 6 1 0 1.954071 0.907690 1.709606 7 6 0 -0.830443 1.183814 2.060872 8 6 0 -2.276141 1.225717 1.574017 9 1 0 -2.818292 2.040979 2.062730 10 1 0 -2.335409 1.398155 0.498003 11 1 0 -2.790423 0.290418 1.809133 12 1 0 -0.323956 2.112777 1.756445 13 8 0 -0.793823 1.082262 3.493981 14 1 0 -1.298883 1.812311 3.866720 15 1 0 -0.508209 -0.908502 1.889287 16 1 0 -1.000368 -0.195126 -0.433633 17 1 0 0.396671 0.889083 -0.429210 18 1 0 0.629527 -0.856271 -0.364862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533708 0.000000 3 C 2.520257 1.533049 0.000000 4 H 3.477603 2.179720 1.089383 0.000000 5 H 2.759213 2.172982 1.092911 1.770048 0.000000 6 H 2.775872 2.177272 1.095131 1.768190 1.765349 7 C 2.545320 1.535340 2.528622 2.754914 3.480670 8 C 3.045640 2.571836 3.914335 4.195137 4.731888 9 H 4.068232 3.509087 4.690566 4.816054 5.606607 10 H 2.785323 2.894949 4.292648 4.800315 5.014336 11 H 3.344214 2.804627 4.222944 4.431507 4.897066 12 H 2.804838 2.148223 2.736841 3.051132 3.752757 13 O 3.765429 2.381524 2.835650 2.473359 3.808333 14 H 4.489420 3.230492 3.716178 3.325263 4.729423 15 H 2.150351 1.097117 2.145505 2.497868 2.483308 16 H 1.091184 2.196728 3.484489 4.338355 3.734889 17 H 1.095019 2.182174 2.832152 3.825220 3.193022 18 H 1.092326 2.168838 2.703260 3.719529 2.488517 6 7 8 9 10 6 H 0.000000 7 C 2.820133 0.000000 8 C 4.244316 1.526049 0.000000 9 H 4.917773 2.164782 1.094267 0.000000 10 H 4.484214 2.180235 1.091353 1.759196 0.000000 11 H 4.785515 2.168652 1.092955 1.769054 1.775720 12 H 2.577565 1.100989 2.152017 2.514095 2.477963 13 O 3.281066 1.437169 2.429837 2.658212 3.384103 14 H 4.006644 1.968637 2.560393 2.369657 3.548826 15 H 3.064908 2.123926 2.789242 3.750467 3.254995 16 H 3.812924 2.855329 2.770749 3.812721 2.277899 17 H 2.645822 2.791627 3.357106 4.227601 2.929699 18 H 3.028101 3.489648 4.066550 5.116123 3.823325 11 12 13 14 15 11 H 0.000000 12 H 3.067120 0.000000 13 O 2.729861 2.074070 0.000000 14 H 2.962181 2.343934 0.962804 0.000000 15 H 2.579212 3.029806 2.572889 3.455175 0.000000 16 H 2.910335 3.252751 4.135279 4.755203 2.479331 17 H 3.940323 2.606495 4.104390 4.709806 3.070105 18 H 4.211556 3.771514 4.546923 5.361566 2.525541 16 17 18 16 H 0.000000 17 H 1.768401 0.000000 18 H 1.760226 1.761993 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378738 1.360772 0.045310 2 6 0 0.692207 0.038898 -0.320180 3 6 0 1.574006 -1.151749 0.073557 4 1 0 1.103135 -2.097832 -0.190951 5 1 0 2.542311 -1.095512 -0.430107 6 1 0 1.762217 -1.155732 1.152386 7 6 0 -0.703736 -0.078987 0.308083 8 6 0 -1.650932 1.063454 -0.047551 9 1 0 -2.647640 0.872146 0.361587 10 1 0 -1.309840 2.014533 0.364949 11 1 0 -1.745286 1.164010 -1.131773 12 1 0 -0.582860 -0.115424 1.401810 13 8 0 -1.247785 -1.330856 -0.141682 14 1 0 -2.127766 -1.436285 0.234497 15 1 0 0.545642 0.011548 -1.407119 16 1 0 0.844906 2.230206 -0.341718 17 1 0 1.465644 1.473329 1.131056 18 1 0 2.390119 1.387531 -0.366477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3670342 2.9713804 1.9227738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8229885516 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.88D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000258 -0.000129 -0.000132 Ang= 0.04 deg. 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) = -273.077299210 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080472 0.000029823 0.000035943 2 6 -0.000263223 -0.000066495 -0.000159792 3 6 0.000203039 -0.000172143 0.000174112 4 1 0.000039580 0.000044106 -0.000143241 5 1 -0.000003431 0.000031180 -0.000067328 6 1 -0.000052257 0.000012507 0.000039891 7 6 0.000098341 -0.000018032 0.000242061 8 6 -0.000164020 0.000047592 0.000037256 9 1 0.000056821 0.000009136 -0.000029572 10 1 -0.000044024 0.000018502 0.000064547 11 1 0.000148142 -0.000042742 0.000003047 12 1 0.000033142 -0.000062838 0.000013205 13 8 -0.000006838 0.000097034 -0.000319517 14 1 -0.000164959 0.000092294 0.000108960 15 1 0.000055085 0.000011890 -0.000050489 16 1 0.000034370 0.000009022 -0.000035307 17 1 -0.000044018 -0.000031960 0.000040038 18 1 -0.000006222 -0.000008878 0.000046187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319517 RMS 0.000101478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238941 RMS 0.000078242 Search for a local minimum. Step number 7 out of a maximum of 97 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 2 3 4 5 6 7 DE= -1.30D-05 DEPred=-1.00D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 1.4921D+00 2.4894D-01 Trust test= 1.29D+00 RLast= 8.30D-02 DXMaxT set to 8.87D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00246 0.00265 0.00290 0.00440 Eigenvalues --- 0.03441 0.04173 0.04762 0.04968 0.05224 Eigenvalues --- 0.05326 0.05440 0.05470 0.05524 0.05562 Eigenvalues --- 0.05591 0.07983 0.15435 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16027 0.16104 Eigenvalues --- 0.16339 0.16964 0.17392 0.17783 0.19741 Eigenvalues --- 0.23851 0.28599 0.28979 0.29925 0.31309 Eigenvalues --- 0.31433 0.31757 0.32137 0.32139 0.32169 Eigenvalues --- 0.32197 0.32217 0.32245 0.32714 0.33274 Eigenvalues --- 0.34443 0.44127 0.60044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.16067952D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20241 0.47321 -1.07175 0.37540 0.02074 Iteration 1 RMS(Cart)= 0.00401289 RMS(Int)= 0.00002673 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89829 -0.00009 -0.00071 0.00051 -0.00020 2.89809 R2 2.06204 -0.00002 0.00008 -0.00005 0.00003 2.06207 R3 2.06929 -0.00006 0.00007 -0.00017 -0.00010 2.06919 R4 2.06420 -0.00001 0.00005 -0.00003 0.00003 2.06422 R5 2.89704 0.00017 0.00017 0.00017 0.00034 2.89738 R6 2.90137 0.00017 0.00080 -0.00045 0.00035 2.90172 R7 2.07325 -0.00005 0.00018 -0.00026 -0.00008 2.07317 R8 2.05864 -0.00014 0.00001 -0.00025 -0.00024 2.05840 R9 2.06530 -0.00001 0.00023 -0.00018 0.00005 2.06536 R10 2.06950 -0.00003 -0.00004 -0.00001 -0.00005 2.06944 R11 2.88382 -0.00002 -0.00099 0.00081 -0.00018 2.88363 R12 2.08057 -0.00004 0.00031 -0.00026 0.00005 2.08061 R13 2.71585 -0.00023 -0.00080 0.00038 -0.00042 2.71544 R14 2.06786 -0.00003 0.00044 -0.00040 0.00004 2.06791 R15 2.06236 -0.00006 -0.00024 0.00018 -0.00006 2.06230 R16 2.06539 -0.00003 0.00020 -0.00020 -0.00000 2.06539 R17 1.81944 0.00020 -0.00012 0.00032 0.00020 1.81963 A1 1.96407 0.00008 0.00021 0.00015 0.00035 1.96443 A2 1.93950 -0.00003 0.00006 -0.00010 -0.00004 1.93946 A3 1.92382 -0.00007 -0.00060 0.00030 -0.00030 1.92352 A4 1.88453 -0.00002 0.00040 -0.00051 -0.00012 1.88441 A5 1.87522 -0.00000 -0.00004 0.00001 -0.00004 1.87518 A6 1.87317 0.00005 -0.00002 0.00015 0.00014 1.87331 A7 1.92912 -0.00014 -0.00081 0.00003 -0.00078 1.92834 A8 1.95589 0.00001 0.00126 -0.00131 -0.00005 1.95584 A9 1.89376 0.00003 -0.00084 0.00085 0.00001 1.89377 A10 1.93718 0.00010 0.00034 -0.00005 0.00029 1.93747 A11 1.88802 -0.00000 -0.00010 0.00006 -0.00004 1.88798 A12 1.85670 -0.00000 0.00011 0.00050 0.00062 1.85732 A13 1.94283 0.00008 0.00008 0.00049 0.00058 1.94341 A14 1.92974 -0.00003 0.00085 -0.00092 -0.00007 1.92968 A15 1.93338 -0.00006 0.00045 -0.00084 -0.00038 1.93299 A16 1.89204 0.00002 -0.00113 0.00136 0.00023 1.89227 A17 1.88632 -0.00004 -0.00001 -0.00034 -0.00035 1.88598 A18 1.87749 0.00002 -0.00031 0.00029 -0.00002 1.87747 A19 1.99488 -0.00005 0.00188 -0.00212 -0.00024 1.99465 A20 1.88517 -0.00006 0.00114 -0.00137 -0.00023 1.88494 A21 1.85772 0.00024 -0.00010 0.00125 0.00115 1.85888 A22 1.90120 0.00010 -0.00108 0.00115 0.00007 1.90127 A23 1.92219 -0.00021 -0.00159 0.00122 -0.00037 1.92182 A24 1.90035 -0.00002 -0.00025 -0.00013 -0.00039 1.89996 A25 1.92552 -0.00002 0.00041 -0.00041 -0.00001 1.92552 A26 1.95016 0.00010 -0.00072 0.00112 0.00041 1.95057 A27 1.93226 -0.00020 0.00063 -0.00120 -0.00057 1.93168 A28 1.87100 -0.00003 -0.00018 -0.00019 -0.00037 1.87063 A29 1.88426 0.00012 -0.00008 0.00069 0.00062 1.88488 A30 1.89838 0.00004 -0.00007 0.00002 -0.00006 1.89832 A31 1.89558 0.00006 0.00017 0.00007 0.00024 1.89581 D1 3.00485 -0.00004 -0.00184 0.00212 0.00028 3.00513 D2 -1.10764 0.00000 -0.00108 0.00112 0.00004 -1.10760 D3 0.93729 0.00003 -0.00074 0.00151 0.00078 0.93807 D4 -1.16246 -0.00003 -0.00113 0.00148 0.00035 -1.16211 D5 1.00824 0.00001 -0.00038 0.00049 0.00011 1.00835 D6 3.05317 0.00003 -0.00003 0.00088 0.00085 3.05402 D7 0.91194 -0.00004 -0.00150 0.00180 0.00030 0.91224 D8 3.08264 0.00000 -0.00075 0.00081 0.00006 3.08270 D9 -1.15562 0.00002 -0.00040 0.00120 0.00080 -1.15482 D10 -3.13024 -0.00000 0.00306 0.00141 0.00448 -3.12576 D11 -1.02610 0.00006 0.00227 0.00284 0.00510 -1.02100 D12 1.05359 0.00003 0.00272 0.00207 0.00479 1.05838 D13 0.97158 0.00001 0.00178 0.00312 0.00490 0.97648 D14 3.07571 0.00007 0.00098 0.00454 0.00552 3.08124 D15 -1.12778 0.00004 0.00143 0.00378 0.00521 -1.12257 D16 -1.05918 -0.00005 0.00151 0.00250 0.00402 -1.05517 D17 1.04495 0.00001 0.00072 0.00392 0.00464 1.04959 D18 3.12464 -0.00001 0.00117 0.00316 0.00433 3.12897 D19 0.98578 0.00012 0.00576 -0.00028 0.00547 0.99126 D20 -1.13316 0.00006 0.00507 0.00063 0.00571 -1.12745 D21 3.11163 -0.00000 0.00485 0.00083 0.00568 3.11730 D22 -3.13119 0.00003 0.00589 -0.00125 0.00464 -3.12655 D23 1.03305 -0.00003 0.00520 -0.00033 0.00487 1.03792 D24 -1.00535 -0.00009 0.00498 -0.00014 0.00484 -1.00050 D25 -1.08123 0.00008 0.00602 -0.00091 0.00511 -1.07613 D26 3.08301 0.00003 0.00533 0.00001 0.00534 3.08835 D27 1.04461 -0.00004 0.00511 0.00020 0.00531 1.04992 D28 3.05741 0.00004 0.00131 -0.00142 -0.00010 3.05730 D29 -1.14616 0.00005 0.00089 -0.00121 -0.00031 -1.14647 D30 0.97271 0.00004 0.00075 -0.00125 -0.00050 0.97220 D31 -1.11569 0.00001 0.00325 -0.00376 -0.00051 -1.11620 D32 0.96393 0.00002 0.00284 -0.00355 -0.00072 0.96321 D33 3.08279 0.00000 0.00269 -0.00359 -0.00091 3.08189 D34 0.96735 -0.00008 0.00133 -0.00249 -0.00116 0.96618 D35 3.04697 -0.00007 0.00091 -0.00228 -0.00137 3.04560 D36 -1.11736 -0.00009 0.00076 -0.00232 -0.00156 -1.11891 D37 -3.13990 0.00007 0.01606 0.00140 0.01745 -3.12244 D38 -0.96851 0.00004 0.01733 0.00035 0.01768 -0.95083 D39 1.11504 0.00003 0.01490 0.00241 0.01731 1.13235 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.015379 0.001800 NO RMS Displacement 0.004006 0.001200 NO Predicted change in Energy=-2.423343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003912 -0.039758 -0.013122 2 6 0 -0.016085 0.000169 1.519913 3 6 0 1.415858 0.021549 2.067521 4 1 0 1.423744 0.033930 3.156679 5 1 0 1.969788 -0.857372 1.728141 6 1 0 1.953272 0.907833 1.714056 7 6 0 -0.829594 1.185426 2.059545 8 6 0 -2.276568 1.225202 1.576619 9 1 0 -2.817829 2.041502 2.064637 10 1 0 -2.339361 1.394875 0.500397 11 1 0 -2.789030 0.289883 1.815598 12 1 0 -0.324252 2.113607 1.750772 13 8 0 -0.789480 1.089359 3.492716 14 1 0 -1.307021 1.811554 3.863902 15 1 0 -0.509651 -0.907850 1.887973 16 1 0 -0.998247 -0.192853 -0.435706 17 1 0 0.400467 0.889010 -0.428834 18 1 0 0.630400 -0.856781 -0.364300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533603 0.000000 3 C 2.519639 1.533229 0.000000 4 H 3.477251 2.180195 1.089258 0.000000 5 H 2.756081 2.173114 1.092940 1.770114 0.000000 6 H 2.776985 2.177134 1.095103 1.767843 1.765338 7 C 2.545344 1.535525 2.529176 2.758111 3.481292 8 C 3.048338 2.571713 3.914559 4.196192 4.731977 9 H 4.070240 3.509065 4.690877 4.818075 5.606958 10 H 2.788583 2.895208 4.294598 4.803016 5.014851 11 H 3.348099 2.803675 4.220966 4.428485 4.895937 12 H 2.801950 2.148228 2.739529 3.058941 3.753644 13 O 3.766022 2.382525 2.834592 2.474916 3.810123 14 H 4.489629 3.231396 3.720911 3.334245 4.735200 15 H 2.150237 1.097075 2.145601 2.496914 2.485098 16 H 1.091199 2.196895 3.484253 4.338514 3.732700 17 H 1.094966 2.182010 2.831130 3.825463 3.188285 18 H 1.092339 2.168540 2.702251 3.717534 2.484405 6 7 8 9 10 6 H 0.000000 7 C 2.817936 0.000000 8 C 4.243955 1.525953 0.000000 9 H 4.916454 2.164710 1.094290 0.000000 10 H 4.487413 2.180415 1.091322 1.758949 0.000000 11 H 4.783472 2.168155 1.092955 1.769469 1.775659 12 H 2.577277 1.101014 2.152006 2.514286 2.478039 13 O 3.274029 1.436947 2.429262 2.657102 3.383703 14 H 4.008499 1.968674 2.552547 2.360672 3.542952 15 H 3.064790 2.124524 2.787265 3.749343 3.252037 16 H 3.813719 2.855587 2.773885 3.815093 2.279420 17 H 2.646420 2.791585 3.361752 4.231201 2.937010 18 H 3.030415 3.489587 4.068450 5.117623 3.825851 11 12 13 14 15 11 H 0.000000 12 H 3.066806 0.000000 13 O 2.729485 2.073617 0.000000 14 H 2.950827 2.349976 0.962909 0.000000 15 H 2.575922 3.030247 2.577275 3.454743 0.000000 16 H 2.916901 3.248802 4.137651 4.753906 2.479805 17 H 3.945798 2.602986 4.103007 4.711071 3.069954 18 H 4.214179 3.769363 4.547537 5.362025 2.524888 16 17 18 16 H 0.000000 17 H 1.768297 0.000000 18 H 1.760225 1.762050 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380581 1.359689 0.047777 2 6 0 0.692207 0.039670 -0.320503 3 6 0 1.573471 -1.152452 0.070662 4 1 0 1.104474 -2.097761 -0.199365 5 1 0 2.543575 -1.093044 -0.429224 6 1 0 1.757769 -1.161071 1.150111 7 6 0 -0.703710 -0.077886 0.308331 8 6 0 -1.651683 1.062842 -0.050306 9 1 0 -2.648293 0.871836 0.359277 10 1 0 -1.311806 2.015386 0.359728 11 1 0 -1.745334 1.160290 -1.134872 12 1 0 -0.582412 -0.111124 1.402138 13 8 0 -1.247860 -1.331053 -0.136965 14 1 0 -2.133892 -1.428325 0.227286 15 1 0 0.545709 0.014784 -1.407468 16 1 0 0.847892 2.230982 -0.336680 17 1 0 1.468288 1.469417 1.133695 18 1 0 2.391719 1.385876 -0.364676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3699469 2.9695316 1.9223266 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8173063231 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.88D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000044 0.000053 0.000202 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077303022 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016673 0.000032294 -0.000012248 2 6 -0.000162544 -0.000045707 -0.000014102 3 6 0.000143606 -0.000103811 0.000103085 4 1 0.000011751 0.000043200 -0.000062163 5 1 -0.000033359 0.000031850 -0.000038390 6 1 -0.000023006 0.000013477 0.000028984 7 6 0.000116979 0.000072183 0.000148078 8 6 -0.000146654 -0.000015940 -0.000029234 9 1 0.000035241 -0.000005085 -0.000019712 10 1 -0.000016511 0.000001010 0.000040272 11 1 0.000082835 -0.000013559 0.000006325 12 1 0.000032652 -0.000057793 -0.000007186 13 8 0.000001285 -0.000018130 -0.000181894 14 1 -0.000058147 0.000049876 0.000026260 15 1 0.000030497 0.000007909 -0.000023276 16 1 0.000014296 0.000013283 -0.000019965 17 1 -0.000024186 -0.000013338 0.000026259 18 1 -0.000021408 0.000008281 0.000028906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181894 RMS 0.000061893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159922 RMS 0.000039280 Search for a local minimum. Step number 8 out of a maximum of 97 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 2 3 4 5 6 7 8 DE= -3.81D-06 DEPred=-2.42D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 1.4921D+00 1.1167D-01 Trust test= 1.57D+00 RLast= 3.72D-02 DXMaxT set to 8.87D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00246 0.00260 0.00294 0.00420 Eigenvalues --- 0.03410 0.04211 0.04719 0.04988 0.05243 Eigenvalues --- 0.05344 0.05408 0.05463 0.05522 0.05560 Eigenvalues --- 0.05573 0.08097 0.15304 0.15862 0.15995 Eigenvalues --- 0.16000 0.16000 0.16014 0.16028 0.16100 Eigenvalues --- 0.16136 0.16391 0.16997 0.17843 0.19401 Eigenvalues --- 0.24058 0.28605 0.28793 0.30409 0.30841 Eigenvalues --- 0.31590 0.31757 0.32133 0.32139 0.32197 Eigenvalues --- 0.32202 0.32221 0.32246 0.32926 0.33208 Eigenvalues --- 0.33635 0.42500 0.59007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.72007932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47539 -0.35616 -0.41290 0.22597 0.04773 RFO-DIIS coefs: 0.01997 Iteration 1 RMS(Cart)= 0.00367964 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 -0.00003 -0.00033 0.00026 -0.00008 2.89801 R2 2.06207 -0.00001 0.00009 -0.00009 -0.00000 2.06206 R3 2.06919 -0.00003 -0.00010 -0.00000 -0.00011 2.06908 R4 2.06422 -0.00003 -0.00004 -0.00004 -0.00007 2.06415 R5 2.89738 0.00010 0.00049 -0.00005 0.00043 2.89781 R6 2.90172 -0.00002 -0.00005 -0.00002 -0.00006 2.90166 R7 2.07317 -0.00003 -0.00010 0.00001 -0.00008 2.07309 R8 2.05840 -0.00006 -0.00025 0.00004 -0.00021 2.05819 R9 2.06536 -0.00003 0.00000 -0.00009 -0.00008 2.06527 R10 2.06944 -0.00001 -0.00008 0.00006 -0.00002 2.06943 R11 2.88363 0.00004 -0.00033 0.00057 0.00024 2.88387 R12 2.08061 -0.00003 -0.00005 -0.00001 -0.00005 2.08056 R13 2.71544 -0.00016 -0.00044 -0.00012 -0.00055 2.71488 R14 2.06791 -0.00003 -0.00003 -0.00003 -0.00006 2.06784 R15 2.06230 -0.00004 -0.00000 -0.00013 -0.00013 2.06217 R16 2.06539 -0.00003 -0.00004 -0.00003 -0.00007 2.06532 R17 1.81963 0.00008 0.00021 -0.00007 0.00014 1.81977 A1 1.96443 0.00004 0.00034 0.00003 0.00037 1.96479 A2 1.93946 -0.00003 0.00003 -0.00027 -0.00024 1.93922 A3 1.92352 -0.00003 -0.00055 0.00038 -0.00017 1.92335 A4 1.88441 -0.00001 -0.00009 -0.00007 -0.00016 1.88425 A5 1.87518 -0.00000 0.00011 -0.00013 -0.00002 1.87516 A6 1.87331 0.00003 0.00017 0.00005 0.00023 1.87354 A7 1.92834 -0.00001 -0.00044 0.00000 -0.00044 1.92790 A8 1.95584 -0.00006 -0.00033 -0.00034 -0.00067 1.95517 A9 1.89377 0.00002 0.00006 0.00009 0.00015 1.89392 A10 1.93747 0.00005 0.00020 0.00006 0.00026 1.93773 A11 1.88798 -0.00002 0.00018 -0.00017 0.00001 1.88799 A12 1.85732 0.00002 0.00038 0.00038 0.00076 1.85808 A13 1.94341 0.00003 0.00056 -0.00019 0.00037 1.94377 A14 1.92968 -0.00004 -0.00000 -0.00027 -0.00027 1.92940 A15 1.93299 -0.00002 -0.00030 -0.00001 -0.00030 1.93269 A16 1.89227 0.00003 0.00018 0.00038 0.00056 1.89282 A17 1.88598 -0.00003 -0.00039 -0.00008 -0.00046 1.88551 A18 1.87747 0.00002 -0.00008 0.00020 0.00012 1.87759 A19 1.99465 -0.00007 -0.00032 -0.00039 -0.00071 1.99394 A20 1.88494 -0.00003 -0.00012 -0.00023 -0.00035 1.88459 A21 1.85888 0.00009 0.00072 -0.00005 0.00067 1.85955 A22 1.90127 0.00007 0.00019 0.00052 0.00071 1.90198 A23 1.92182 -0.00006 -0.00044 -0.00004 -0.00047 1.92135 A24 1.89996 -0.00001 -0.00001 0.00019 0.00018 1.90015 A25 1.92552 -0.00001 -0.00019 0.00022 0.00003 1.92555 A26 1.95057 0.00005 0.00038 0.00004 0.00042 1.95099 A27 1.93168 -0.00011 -0.00075 -0.00012 -0.00086 1.93082 A28 1.87063 -0.00001 -0.00004 -0.00009 -0.00013 1.87050 A29 1.88488 0.00006 0.00059 -0.00006 0.00053 1.88541 A30 1.89832 0.00003 0.00005 -0.00000 0.00004 1.89837 A31 1.89581 -0.00001 0.00018 -0.00026 -0.00008 1.89574 D1 3.00513 -0.00000 0.00163 0.00004 0.00166 3.00679 D2 -1.10760 0.00001 0.00132 -0.00013 0.00118 -1.10641 D3 0.93807 0.00001 0.00162 0.00019 0.00181 0.93988 D4 -1.16211 -0.00001 0.00176 -0.00023 0.00154 -1.16057 D5 1.00835 0.00000 0.00145 -0.00039 0.00106 1.00941 D6 3.05402 0.00001 0.00176 -0.00007 0.00169 3.05570 D7 0.91224 -0.00001 0.00165 -0.00008 0.00156 0.91380 D8 3.08270 0.00000 0.00134 -0.00025 0.00108 3.08379 D9 -1.15482 0.00001 0.00164 0.00007 0.00171 -1.15311 D10 -3.12576 -0.00003 0.00329 -0.00028 0.00302 -3.12274 D11 -1.02100 0.00000 0.00389 -0.00011 0.00378 -1.01722 D12 1.05838 -0.00001 0.00361 -0.00004 0.00357 1.06194 D13 0.97648 0.00002 0.00390 0.00012 0.00401 0.98049 D14 3.08124 0.00005 0.00450 0.00028 0.00478 3.08601 D15 -1.12257 0.00004 0.00421 0.00035 0.00456 -1.11801 D16 -1.05517 -0.00002 0.00322 -0.00027 0.00295 -1.05222 D17 1.04959 0.00001 0.00382 -0.00011 0.00371 1.05331 D18 3.12897 -0.00000 0.00353 -0.00004 0.00350 3.13247 D19 0.99126 0.00004 0.00544 0.00034 0.00578 0.99704 D20 -1.12745 0.00002 0.00550 0.00010 0.00560 -1.12185 D21 3.11730 -0.00001 0.00520 0.00002 0.00522 3.12252 D22 -3.12655 0.00002 0.00477 0.00014 0.00491 -3.12164 D23 1.03792 -0.00000 0.00483 -0.00010 0.00473 1.04265 D24 -1.00050 -0.00003 0.00453 -0.00018 0.00434 -0.99616 D25 -1.07613 0.00004 0.00532 0.00019 0.00550 -1.07062 D26 3.08835 0.00001 0.00538 -0.00005 0.00532 3.09367 D27 1.04992 -0.00001 0.00508 -0.00014 0.00494 1.05486 D28 3.05730 0.00001 0.00010 0.00003 0.00013 3.05743 D29 -1.14647 0.00002 0.00016 0.00009 0.00026 -1.14621 D30 0.97220 0.00001 -0.00004 0.00003 -0.00001 0.97220 D31 -1.11620 -0.00002 -0.00014 -0.00015 -0.00029 -1.11649 D32 0.96321 -0.00001 -0.00007 -0.00009 -0.00016 0.96306 D33 3.08189 -0.00002 -0.00027 -0.00015 -0.00042 3.08147 D34 0.96618 -0.00001 -0.00030 0.00038 0.00009 0.96627 D35 3.04560 -0.00000 -0.00023 0.00045 0.00022 3.04582 D36 -1.11891 -0.00001 -0.00043 0.00039 -0.00005 -1.11896 D37 -3.12244 0.00004 0.00682 0.00010 0.00692 -3.11552 D38 -0.95083 -0.00003 0.00663 -0.00043 0.00620 -0.94463 D39 1.13235 0.00002 0.00659 0.00030 0.00689 1.13925 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011807 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-8.371953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002449 -0.038229 -0.013513 2 6 0 -0.016560 0.000342 1.519499 3 6 0 1.415150 0.019696 2.068428 4 1 0 1.422549 0.028041 3.157518 5 1 0 1.969332 -0.857623 1.725476 6 1 0 1.952397 0.907660 1.718975 7 6 0 -0.829138 1.186636 2.058160 8 6 0 -2.277419 1.223490 1.578539 9 1 0 -2.818353 2.040685 2.065344 10 1 0 -2.343402 1.389679 0.502037 11 1 0 -2.787511 0.288033 1.821846 12 1 0 -0.324754 2.113987 1.745453 13 8 0 -0.786187 1.094859 3.491235 14 1 0 -1.308409 1.814421 3.861170 15 1 0 -0.511387 -0.907467 1.886253 16 1 0 -0.996474 -0.188217 -0.437930 17 1 0 0.404912 0.889905 -0.427581 18 1 0 0.630199 -0.856613 -0.364403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533563 0.000000 3 C 2.519409 1.533457 0.000000 4 H 3.477132 2.180574 1.089147 0.000000 5 H 2.753799 2.173084 1.092895 1.770343 0.000000 6 H 2.778064 2.177110 1.095094 1.767448 1.765376 7 C 2.544708 1.535490 2.529562 2.760620 3.481537 8 C 3.049927 2.571198 3.914611 4.196669 4.731544 9 H 4.070976 3.508702 4.691157 4.819629 5.606926 10 H 2.790121 2.894768 4.296179 4.804999 5.014663 11 H 3.351352 2.802204 4.218432 4.424501 4.893809 12 H 2.798192 2.147913 2.741830 3.065642 3.754156 13 O 3.765819 2.382862 2.833062 2.475476 3.810902 14 H 4.488988 3.231591 3.721927 3.338324 4.737572 15 H 2.150280 1.097032 2.145778 2.496276 2.486422 16 H 1.091197 2.197115 3.484392 4.338857 3.731546 17 H 1.094910 2.181761 2.829825 3.825092 3.183853 18 H 1.092300 2.168354 2.702357 3.716767 2.482110 6 7 8 9 10 6 H 0.000000 7 C 2.815992 0.000000 8 C 4.243915 1.526078 0.000000 9 H 4.915666 2.164816 1.094256 0.000000 10 H 4.490787 2.180766 1.091251 1.758783 0.000000 11 H 4.781343 2.167615 1.092919 1.769755 1.775599 12 H 2.577080 1.100985 2.152614 2.515102 2.479042 13 O 3.267383 1.436653 2.428729 2.656586 3.383362 14 H 4.005506 1.968416 2.549232 2.357142 3.540536 15 H 3.064783 2.125038 2.784697 3.747769 3.247955 16 H 3.814318 2.854591 2.774867 3.814922 2.277611 17 H 2.646267 2.791028 3.366110 4.234195 2.944010 18 H 3.033369 3.489031 4.068918 5.117667 3.826075 11 12 13 14 15 11 H 0.000000 12 H 3.066776 0.000000 13 O 2.728209 2.073474 0.000000 14 H 2.945580 2.352356 0.962983 0.000000 15 H 2.571791 3.030485 2.580851 3.456041 0.000000 16 H 2.922536 3.243226 4.138701 4.752907 2.480818 17 H 3.951422 2.598628 4.100956 4.709946 3.069850 18 H 4.215523 3.766681 4.547563 5.361725 2.524134 16 17 18 16 H 0.000000 17 H 1.768145 0.000000 18 H 1.760177 1.762121 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381160 1.359251 0.050653 2 6 0 0.691979 0.040616 -0.320892 3 6 0 1.573152 -1.152776 0.067490 4 1 0 1.105665 -2.097340 -0.207271 5 1 0 2.544519 -1.090139 -0.429445 6 1 0 1.754353 -1.165722 1.147412 7 6 0 -0.703537 -0.077054 0.308727 8 6 0 -1.652458 1.061949 -0.053394 9 1 0 -2.648879 0.871503 0.356816 10 1 0 -1.313576 2.016173 0.353353 11 1 0 -1.745547 1.155340 -1.138330 12 1 0 -0.581432 -0.107243 1.402504 13 8 0 -1.247161 -1.331403 -0.132922 14 1 0 -2.135345 -1.425361 0.227132 15 1 0 0.545458 0.018347 -1.407867 16 1 0 0.848349 2.232141 -0.329986 17 1 0 1.470292 1.465233 1.136770 18 1 0 2.391656 1.386374 -0.363210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715343 2.9693277 1.9224502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8284800718 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000013 -0.000022 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077304014 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002010 0.000001646 -0.000023468 2 6 -0.000018249 -0.000005743 0.000012118 3 6 0.000029899 -0.000014280 0.000002562 4 1 -0.000005086 0.000009463 -0.000000271 5 1 -0.000014897 0.000007334 -0.000005404 6 1 -0.000000957 0.000001699 0.000005528 7 6 0.000023840 -0.000005547 0.000048471 8 6 -0.000034116 -0.000002389 -0.000033429 9 1 0.000003453 -0.000002582 -0.000000040 10 1 -0.000002943 0.000002242 0.000000759 11 1 0.000019393 0.000002718 0.000009214 12 1 0.000000217 -0.000015049 -0.000003611 13 8 -0.000002196 0.000007287 -0.000018799 14 1 0.000002376 0.000001122 0.000005318 15 1 0.000007652 0.000005189 -0.000000569 16 1 0.000001044 0.000000121 -0.000000268 17 1 -0.000000660 0.000002696 0.000005283 18 1 -0.000006759 0.000004073 -0.000003394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048471 RMS 0.000013087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027748 RMS 0.000008181 Search for a local minimum. Step number 9 out of a maximum of 97 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 2 3 4 5 6 7 8 9 DE= -9.92D-07 DEPred=-8.37D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.31D-02 DXMaxT set to 8.87D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00262 0.00291 0.00388 Eigenvalues --- 0.03367 0.04267 0.04708 0.04997 0.05240 Eigenvalues --- 0.05333 0.05359 0.05460 0.05525 0.05556 Eigenvalues --- 0.05577 0.08081 0.14565 0.15536 0.15999 Eigenvalues --- 0.16000 0.16009 0.16023 0.16028 0.16129 Eigenvalues --- 0.16150 0.16429 0.16982 0.17931 0.19541 Eigenvalues --- 0.23593 0.28439 0.28639 0.30376 0.30995 Eigenvalues --- 0.31600 0.31756 0.32127 0.32141 0.32198 Eigenvalues --- 0.32210 0.32220 0.32246 0.32820 0.33287 Eigenvalues --- 0.34222 0.42514 0.58917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-4.32061945D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.11355 -0.19004 0.09043 -0.03034 0.00865 RFO-DIIS coefs: 0.00775 0.00000 Iteration 1 RMS(Cart)= 0.00043055 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89801 0.00002 -0.00001 0.00009 0.00007 2.89809 R2 2.06206 -0.00000 0.00001 -0.00001 -0.00000 2.06206 R3 2.06908 -0.00000 -0.00000 0.00000 -0.00000 2.06908 R4 2.06415 -0.00001 -0.00001 -0.00001 -0.00001 2.06413 R5 2.89781 0.00001 0.00005 0.00000 0.00005 2.89787 R6 2.90166 -0.00001 -0.00004 0.00003 -0.00001 2.90165 R7 2.07309 -0.00001 -0.00000 -0.00002 -0.00002 2.07307 R8 2.05819 0.00000 -0.00001 0.00000 -0.00000 2.05818 R9 2.06527 -0.00001 -0.00001 -0.00003 -0.00004 2.06524 R10 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 R11 2.88387 0.00002 0.00001 0.00008 0.00009 2.88396 R12 2.08056 -0.00001 -0.00001 -0.00003 -0.00004 2.08052 R13 2.71488 -0.00002 -0.00005 -0.00001 -0.00006 2.71482 R14 2.06784 -0.00000 -0.00001 -0.00001 -0.00001 2.06783 R15 2.06217 0.00000 -0.00000 0.00000 -0.00000 2.06216 R16 2.06532 -0.00001 -0.00000 -0.00003 -0.00003 2.06529 R17 1.81977 0.00000 0.00001 0.00000 0.00001 1.81978 A1 1.96479 0.00000 0.00002 -0.00000 0.00002 1.96481 A2 1.93922 -0.00001 -0.00002 -0.00006 -0.00008 1.93914 A3 1.92335 0.00001 -0.00003 0.00009 0.00006 1.92341 A4 1.88425 0.00000 -0.00001 0.00001 0.00000 1.88425 A5 1.87516 -0.00000 0.00001 -0.00004 -0.00002 1.87513 A6 1.87354 0.00000 0.00002 0.00001 0.00003 1.87356 A7 1.92790 0.00001 0.00001 -0.00001 -0.00001 1.92790 A8 1.95517 -0.00002 -0.00009 -0.00003 -0.00012 1.95505 A9 1.89392 0.00000 0.00002 0.00003 0.00005 1.89397 A10 1.93773 0.00001 0.00001 0.00003 0.00004 1.93778 A11 1.88799 -0.00001 0.00002 -0.00005 -0.00003 1.88796 A12 1.85808 0.00000 0.00004 0.00004 0.00008 1.85815 A13 1.94377 -0.00001 0.00001 -0.00005 -0.00004 1.94373 A14 1.92940 -0.00002 -0.00001 -0.00007 -0.00008 1.92932 A15 1.93269 0.00001 -0.00001 0.00003 0.00002 1.93271 A16 1.89282 0.00001 0.00004 0.00007 0.00012 1.89294 A17 1.88551 -0.00000 -0.00004 -0.00002 -0.00006 1.88545 A18 1.87759 0.00001 0.00001 0.00005 0.00006 1.87765 A19 1.99394 -0.00002 -0.00006 -0.00006 -0.00012 1.99381 A20 1.88459 -0.00000 -0.00001 -0.00012 -0.00012 1.88446 A21 1.85955 0.00002 -0.00001 0.00019 0.00018 1.85973 A22 1.90198 0.00001 0.00008 -0.00007 0.00002 1.90200 A23 1.92135 0.00001 -0.00005 0.00008 0.00003 1.92137 A24 1.90015 -0.00000 0.00004 -0.00002 0.00002 1.90017 A25 1.92555 0.00000 -0.00000 0.00001 0.00001 1.92555 A26 1.95099 0.00001 0.00001 0.00010 0.00010 1.95109 A27 1.93082 -0.00003 -0.00007 -0.00018 -0.00025 1.93057 A28 1.87050 -0.00000 0.00002 0.00000 0.00003 1.87053 A29 1.88541 0.00001 0.00004 0.00001 0.00004 1.88545 A30 1.89837 0.00001 0.00001 0.00007 0.00008 1.89845 A31 1.89574 0.00001 -0.00003 0.00010 0.00007 1.89580 D1 3.00679 0.00000 0.00019 -0.00005 0.00014 3.00693 D2 -1.10641 0.00000 0.00014 -0.00004 0.00010 -1.10631 D3 0.93988 0.00000 0.00015 0.00001 0.00015 0.94003 D4 -1.16057 -0.00000 0.00018 -0.00009 0.00009 -1.16048 D5 1.00941 0.00000 0.00013 -0.00008 0.00006 1.00947 D6 3.05570 -0.00000 0.00014 -0.00003 0.00011 3.05581 D7 0.91380 -0.00000 0.00018 -0.00006 0.00011 0.91392 D8 3.08379 0.00000 0.00013 -0.00005 0.00008 3.08387 D9 -1.15311 -0.00000 0.00014 -0.00001 0.00013 -1.15298 D10 -3.12274 -0.00001 0.00004 -0.00006 -0.00001 -3.12276 D11 -1.01722 -0.00001 0.00010 -0.00005 0.00005 -1.01717 D12 1.06194 -0.00000 0.00009 -0.00001 0.00008 1.06202 D13 0.98049 0.00000 0.00014 -0.00003 0.00012 0.98061 D14 3.08601 0.00001 0.00020 -0.00002 0.00018 3.08619 D15 -1.11801 0.00001 0.00019 0.00001 0.00021 -1.11780 D16 -1.05222 -0.00000 0.00008 -0.00006 0.00002 -1.05220 D17 1.05331 0.00000 0.00013 -0.00005 0.00008 1.05339 D18 3.13247 0.00000 0.00013 -0.00002 0.00011 3.13258 D19 0.99704 -0.00000 0.00055 -0.00008 0.00047 0.99751 D20 -1.12185 0.00000 0.00049 0.00013 0.00062 -1.12124 D21 3.12252 0.00000 0.00044 0.00011 0.00056 3.12308 D22 -3.12164 -0.00000 0.00050 -0.00010 0.00040 -3.12124 D23 1.04265 0.00000 0.00044 0.00011 0.00055 1.04320 D24 -0.99616 0.00000 0.00039 0.00010 0.00049 -0.99567 D25 -1.07062 -0.00000 0.00055 -0.00012 0.00043 -1.07019 D26 3.09367 0.00000 0.00049 0.00009 0.00058 3.09425 D27 1.05486 0.00000 0.00045 0.00007 0.00052 1.05538 D28 3.05743 0.00000 -0.00005 0.00017 0.00013 3.05756 D29 -1.14621 0.00001 -0.00002 0.00025 0.00023 -1.14598 D30 0.97220 0.00001 -0.00004 0.00027 0.00023 0.97243 D31 -1.11649 -0.00001 -0.00003 -0.00007 -0.00010 -1.11659 D32 0.96306 -0.00000 -0.00000 0.00001 0.00000 0.96306 D33 3.08147 -0.00000 -0.00003 0.00003 0.00000 3.08147 D34 0.96627 -0.00000 0.00004 -0.00009 -0.00005 0.96623 D35 3.04582 0.00000 0.00007 -0.00001 0.00006 3.04588 D36 -1.11896 0.00000 0.00005 0.00001 0.00006 -1.11890 D37 -3.11552 0.00000 -0.00033 -0.00007 -0.00040 -3.11592 D38 -0.94463 -0.00001 -0.00044 0.00002 -0.00042 -0.94505 D39 1.13925 0.00000 -0.00034 -0.00002 -0.00036 1.13888 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-2.136989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5335 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0929 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0951 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5261 -DE/DX = 0.0 ! ! R12 R(7,12) 1.101 -DE/DX = 0.0 ! ! R13 R(7,13) 1.4367 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0943 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0929 -DE/DX = 0.0 ! ! R17 R(13,14) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.5743 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.109 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.2 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.9595 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.4386 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.3457 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4608 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.0232 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.5137 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.0238 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.1738 -DE/DX = 0.0 ! ! A12 A(7,2,15) 106.4599 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3699 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.5466 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.7349 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.4509 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.0319 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5782 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.2441 -DE/DX = 0.0 ! ! A20 A(2,7,12) 107.9789 -DE/DX = 0.0 ! ! A21 A(2,7,13) 106.5444 -DE/DX = 0.0 ! ! A22 A(8,7,12) 108.9754 -DE/DX = 0.0 ! ! A23 A(8,7,13) 110.0851 -DE/DX = 0.0 ! ! A24 A(12,7,13) 108.8704 -DE/DX = 0.0 ! ! A25 A(7,8,9) 110.3258 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.7833 -DE/DX = 0.0 ! ! A27 A(7,8,11) 110.6277 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.1718 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.0261 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.7683 -DE/DX = 0.0 ! ! A31 A(7,13,14) 108.6177 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 172.2763 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -63.3927 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 53.8512 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -66.4959 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 57.8351 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 175.0789 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 52.357 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) 176.688 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -66.0681 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.92 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -58.2824 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.8449 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 56.178 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 176.8156 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -64.0571 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -60.2875 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 60.35 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) 179.4774 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 57.126 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) -64.2775 -DE/DX = 0.0 ! ! D21 D(1,2,7,13) 178.9072 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -178.857 -DE/DX = 0.0 ! ! D23 D(3,2,7,12) 59.7394 -DE/DX = 0.0 ! ! D24 D(3,2,7,13) -57.0759 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) -61.3422 -DE/DX = 0.0 ! ! D26 D(15,2,7,12) 177.2542 -DE/DX = 0.0 ! ! D27 D(15,2,7,13) 60.4389 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) 175.1777 -DE/DX = 0.0 ! ! D29 D(2,7,8,10) -65.6731 -DE/DX = 0.0 ! ! D30 D(2,7,8,11) 55.7029 -DE/DX = 0.0 ! ! D31 D(12,7,8,9) -63.9701 -DE/DX = 0.0 ! ! D32 D(12,7,8,10) 55.1791 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) 176.555 -DE/DX = 0.0 ! ! D34 D(13,7,8,9) 55.3633 -DE/DX = 0.0 ! ! D35 D(13,7,8,10) 174.5124 -DE/DX = 0.0 ! ! D36 D(13,7,8,11) -64.1116 -DE/DX = 0.0 ! ! D37 D(2,7,13,14) -178.506 -DE/DX = 0.0 ! ! D38 D(8,7,13,14) -54.1234 -DE/DX = 0.0 ! ! D39 D(12,7,13,14) 65.2739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002449 -0.038229 -0.013513 2 6 0 -0.016560 0.000342 1.519499 3 6 0 1.415150 0.019696 2.068428 4 1 0 1.422549 0.028041 3.157518 5 1 0 1.969332 -0.857623 1.725476 6 1 0 1.952397 0.907660 1.718975 7 6 0 -0.829138 1.186636 2.058160 8 6 0 -2.277419 1.223490 1.578539 9 1 0 -2.818353 2.040685 2.065344 10 1 0 -2.343402 1.389679 0.502037 11 1 0 -2.787511 0.288033 1.821846 12 1 0 -0.324754 2.113987 1.745453 13 8 0 -0.786187 1.094859 3.491235 14 1 0 -1.308409 1.814421 3.861170 15 1 0 -0.511387 -0.907467 1.886253 16 1 0 -0.996474 -0.188217 -0.437930 17 1 0 0.404912 0.889905 -0.427581 18 1 0 0.630199 -0.856613 -0.364403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533563 0.000000 3 C 2.519409 1.533457 0.000000 4 H 3.477132 2.180574 1.089147 0.000000 5 H 2.753799 2.173084 1.092895 1.770343 0.000000 6 H 2.778064 2.177110 1.095094 1.767448 1.765376 7 C 2.544708 1.535490 2.529562 2.760620 3.481537 8 C 3.049927 2.571198 3.914611 4.196669 4.731544 9 H 4.070976 3.508702 4.691157 4.819629 5.606926 10 H 2.790121 2.894768 4.296179 4.804999 5.014663 11 H 3.351352 2.802204 4.218432 4.424501 4.893809 12 H 2.798192 2.147913 2.741830 3.065642 3.754156 13 O 3.765819 2.382862 2.833062 2.475476 3.810902 14 H 4.488988 3.231591 3.721927 3.338324 4.737572 15 H 2.150280 1.097032 2.145778 2.496276 2.486422 16 H 1.091197 2.197115 3.484392 4.338857 3.731546 17 H 1.094910 2.181761 2.829825 3.825092 3.183853 18 H 1.092300 2.168354 2.702357 3.716767 2.482110 6 7 8 9 10 6 H 0.000000 7 C 2.815992 0.000000 8 C 4.243915 1.526078 0.000000 9 H 4.915666 2.164816 1.094256 0.000000 10 H 4.490787 2.180766 1.091251 1.758783 0.000000 11 H 4.781343 2.167615 1.092919 1.769755 1.775599 12 H 2.577080 1.100985 2.152614 2.515102 2.479042 13 O 3.267383 1.436653 2.428729 2.656586 3.383362 14 H 4.005506 1.968416 2.549232 2.357142 3.540536 15 H 3.064783 2.125038 2.784697 3.747769 3.247955 16 H 3.814318 2.854591 2.774867 3.814922 2.277611 17 H 2.646267 2.791028 3.366110 4.234195 2.944010 18 H 3.033369 3.489031 4.068918 5.117667 3.826075 11 12 13 14 15 11 H 0.000000 12 H 3.066776 0.000000 13 O 2.728209 2.073474 0.000000 14 H 2.945580 2.352356 0.962983 0.000000 15 H 2.571791 3.030485 2.580851 3.456041 0.000000 16 H 2.922536 3.243226 4.138701 4.752907 2.480818 17 H 3.951422 2.598628 4.100956 4.709946 3.069850 18 H 4.215523 3.766681 4.547563 5.361725 2.524134 16 17 18 16 H 0.000000 17 H 1.768145 0.000000 18 H 1.760177 1.762121 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381160 1.359251 0.050653 2 6 0 0.691979 0.040616 -0.320892 3 6 0 1.573152 -1.152776 0.067490 4 1 0 1.105665 -2.097340 -0.207271 5 1 0 2.544519 -1.090139 -0.429445 6 1 0 1.754353 -1.165722 1.147412 7 6 0 -0.703537 -0.077054 0.308727 8 6 0 -1.652458 1.061949 -0.053394 9 1 0 -2.648879 0.871503 0.356816 10 1 0 -1.313576 2.016173 0.353353 11 1 0 -1.745547 1.155340 -1.138330 12 1 0 -0.581432 -0.107243 1.402504 13 8 0 -1.247161 -1.331403 -0.132922 14 1 0 -2.135345 -1.425361 0.227132 15 1 0 0.545458 0.018347 -1.407867 16 1 0 0.848349 2.232141 -0.329986 17 1 0 1.470292 1.465233 1.136770 18 1 0 2.391656 1.386374 -0.363210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715343 2.9693277 1.9224502 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12106 -10.22108 -10.17160 -10.16342 -10.15862 Alpha occ. eigenvalues -- -10.14841 -1.02227 -0.80654 -0.73562 -0.68272 Alpha occ. eigenvalues -- -0.63635 -0.56082 -0.51365 -0.46288 -0.45179 Alpha occ. eigenvalues -- -0.43280 -0.40391 -0.38961 -0.38765 -0.37587 Alpha occ. eigenvalues -- -0.35766 -0.33776 -0.33186 -0.31488 -0.27768 Alpha virt. eigenvalues -- -0.00051 0.01394 0.02255 0.02755 0.04759 Alpha virt. eigenvalues -- 0.05065 0.05815 0.06244 0.07056 0.08199 Alpha virt. eigenvalues -- 0.08403 0.09357 0.09771 0.10545 0.11192 Alpha virt. eigenvalues -- 0.11981 0.13634 0.14148 0.16327 0.16605 Alpha virt. eigenvalues -- 0.17402 0.18004 0.18815 0.20184 0.21129 Alpha virt. eigenvalues -- 0.21888 0.22020 0.22731 0.22862 0.24555 Alpha virt. eigenvalues -- 0.24733 0.25580 0.26127 0.27001 0.28108 Alpha virt. eigenvalues -- 0.28732 0.29208 0.30096 0.33813 0.34395 Alpha virt. eigenvalues -- 0.37376 0.38497 0.40605 0.41275 0.42901 Alpha virt. eigenvalues -- 0.43791 0.47303 0.50172 0.50946 0.52055 Alpha virt. eigenvalues -- 0.53584 0.54949 0.56552 0.58189 0.58729 Alpha virt. eigenvalues -- 0.60277 0.60461 0.60750 0.62322 0.63626 Alpha virt. eigenvalues -- 0.64411 0.65306 0.66034 0.68030 0.70633 Alpha virt. eigenvalues -- 0.71143 0.73263 0.74282 0.74604 0.76397 Alpha virt. eigenvalues -- 0.79402 0.84405 0.86574 0.87005 0.91130 Alpha virt. eigenvalues -- 0.92439 0.96338 0.97497 0.98615 1.02108 Alpha virt. eigenvalues -- 1.03312 1.06795 1.10003 1.10250 1.12619 Alpha virt. eigenvalues -- 1.14614 1.17968 1.19376 1.21793 1.22489 Alpha virt. eigenvalues -- 1.23290 1.24849 1.26057 1.29256 1.30090 Alpha virt. eigenvalues -- 1.30994 1.34789 1.37747 1.44473 1.46289 Alpha virt. eigenvalues -- 1.47670 1.49444 1.50786 1.53727 1.55232 Alpha virt. eigenvalues -- 1.56983 1.65984 1.72062 1.73227 1.76644 Alpha virt. eigenvalues -- 1.79861 1.82584 1.85112 1.88041 1.89891 Alpha virt. eigenvalues -- 1.92598 1.97174 1.99047 2.01257 2.10516 Alpha virt. eigenvalues -- 2.12050 2.13908 2.16894 2.19959 2.21684 Alpha virt. eigenvalues -- 2.23049 2.26017 2.27913 2.28638 2.33477 Alpha virt. eigenvalues -- 2.34196 2.35252 2.36355 2.38165 2.39541 Alpha virt. eigenvalues -- 2.41041 2.43769 2.45814 2.47772 2.49036 Alpha virt. eigenvalues -- 2.51774 2.53595 2.62273 2.65433 2.67373 Alpha virt. eigenvalues -- 2.69058 2.70583 2.70949 2.73831 2.77589 Alpha virt. eigenvalues -- 2.83969 2.86320 2.89425 2.93931 2.99074 Alpha virt. eigenvalues -- 3.04085 3.07571 3.19112 3.20819 3.24145 Alpha virt. eigenvalues -- 3.26337 3.30274 3.31330 3.34331 3.39263 Alpha virt. eigenvalues -- 3.39713 3.44400 3.45629 3.47485 3.49720 Alpha virt. eigenvalues -- 3.53797 3.55608 3.56153 3.61113 3.63603 Alpha virt. eigenvalues -- 3.66132 3.66928 3.69146 3.73380 3.77354 Alpha virt. eigenvalues -- 3.81975 3.85799 3.91058 3.94588 4.07238 Alpha virt. eigenvalues -- 4.21802 4.22810 4.23906 4.25974 4.29171 Alpha virt. eigenvalues -- 4.29777 4.32252 4.44091 4.52575 4.57319 Alpha virt. eigenvalues -- 5.09692 5.43133 5.81760 6.91818 7.03213 Alpha virt. eigenvalues -- 7.07046 7.18662 7.34922 23.85429 23.92080 Alpha virt. eigenvalues -- 23.98374 24.03320 24.07461 49.98375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222170 0.167460 -0.112275 0.012504 -0.012315 -0.006723 2 C 0.167460 5.177259 0.193667 -0.041252 -0.072411 0.010851 3 C -0.112275 0.193667 5.277894 0.427529 0.421912 0.394682 4 H 0.012504 -0.041252 0.427529 0.531192 -0.026916 -0.030351 5 H -0.012315 -0.072411 0.421912 -0.026916 0.581528 -0.033071 6 H -0.006723 0.010851 0.394682 -0.030351 -0.033071 0.577106 7 C -0.001049 0.065096 0.076787 -0.005378 0.032003 -0.040025 8 C 0.008930 0.055004 -0.095651 -0.003305 -0.000592 0.003989 9 H -0.000565 0.018406 0.001074 -0.000043 0.000017 -0.000022 10 H -0.002173 -0.008398 -0.000842 0.000023 -0.000032 0.000014 11 H -0.004565 -0.003046 0.000185 0.000021 -0.000002 0.000026 12 H -0.000536 -0.085376 -0.011424 0.000704 -0.000302 0.004077 13 O 0.031099 -0.125768 -0.024075 -0.002727 0.000912 0.000767 14 H -0.006984 0.016903 0.003246 -0.000681 0.000055 -0.000241 15 H -0.044448 0.422771 -0.030787 -0.005579 -0.006361 0.008013 16 H 0.403226 -0.022604 0.011285 -0.000361 0.000121 -0.000314 17 H 0.422815 -0.031720 -0.008104 -0.000289 -0.000062 0.003095 18 H 0.418237 -0.046212 -0.013636 0.000219 0.003916 -0.000661 7 8 9 10 11 12 1 C -0.001049 0.008930 -0.000565 -0.002173 -0.004565 -0.000536 2 C 0.065096 0.055004 0.018406 -0.008398 -0.003046 -0.085376 3 C 0.076787 -0.095651 0.001074 -0.000842 0.000185 -0.011424 4 H -0.005378 -0.003305 -0.000043 0.000023 0.000021 0.000704 5 H 0.032003 -0.000592 0.000017 -0.000032 -0.000002 -0.000302 6 H -0.040025 0.003989 -0.000022 0.000014 0.000026 0.004077 7 C 5.057029 0.090646 -0.033244 -0.043869 -0.056455 0.449203 8 C 0.090646 5.303321 0.391954 0.421538 0.437680 -0.025780 9 H -0.033244 0.391954 0.586261 -0.027494 -0.030001 -0.008114 10 H -0.043869 0.421538 -0.027494 0.566247 -0.031709 -0.003567 11 H -0.056455 0.437680 -0.030001 -0.031709 0.548062 0.006969 12 H 0.449203 -0.025780 -0.008114 -0.003567 0.006969 0.649767 13 O 0.225509 -0.012131 -0.012498 0.008211 -0.001862 -0.052469 14 H 0.019997 -0.024809 0.007797 0.000284 -0.001369 -0.007814 15 H -0.027053 -0.017426 -0.000468 0.000475 0.003579 0.009258 16 H -0.018766 0.006854 0.000197 -0.002746 0.000273 -0.000262 17 H 0.001120 -0.012626 -0.000118 0.000303 0.000202 0.003123 18 H 0.015315 0.003277 0.000003 0.000218 -0.000138 -0.000444 13 14 15 16 17 18 1 C 0.031099 -0.006984 -0.044448 0.403226 0.422815 0.418237 2 C -0.125768 0.016903 0.422771 -0.022604 -0.031720 -0.046212 3 C -0.024075 0.003246 -0.030787 0.011285 -0.008104 -0.013636 4 H -0.002727 -0.000681 -0.005579 -0.000361 -0.000289 0.000219 5 H 0.000912 0.000055 -0.006361 0.000121 -0.000062 0.003916 6 H 0.000767 -0.000241 0.008013 -0.000314 0.003095 -0.000661 7 C 0.225509 0.019997 -0.027053 -0.018766 0.001120 0.015315 8 C -0.012131 -0.024809 -0.017426 0.006854 -0.012626 0.003277 9 H -0.012498 0.007797 -0.000468 0.000197 -0.000118 0.000003 10 H 0.008211 0.000284 0.000475 -0.002746 0.000303 0.000218 11 H -0.001862 -0.001369 0.003579 0.000273 0.000202 -0.000138 12 H -0.052469 -0.007814 0.009258 -0.000262 0.003123 -0.000444 13 O 8.185293 0.219515 0.000184 -0.000393 -0.000116 -0.000430 14 H 0.219515 0.520077 -0.000588 -0.000041 -0.000044 0.000031 15 H 0.000184 -0.000588 0.623459 -0.007773 0.007548 -0.005705 16 H -0.000393 -0.000041 -0.007773 0.577985 -0.034162 -0.027219 17 H -0.000116 -0.000044 0.007548 -0.034162 0.562526 -0.031016 18 H -0.000430 0.000031 -0.005705 -0.027219 -0.031016 0.568960 Mulliken charges: 1 1 C -0.494807 2 C 0.309371 3 C -0.511469 4 H 0.144690 5 H 0.111600 6 H 0.108788 7 C 0.193135 8 C -0.530873 9 H 0.106859 10 H 0.123517 11 H 0.132150 12 H 0.072987 13 O -0.439022 14 H 0.254664 15 H 0.070900 16 H 0.114700 17 H 0.117525 18 H 0.115286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147297 2 C 0.380271 3 C -0.146391 7 C 0.266122 8 C -0.168347 13 O -0.184358 Electronic spatial extent (au): = 702.4236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7527 Y= 1.1174 Z= 0.7861 Tot= 1.5598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1212 YY= -42.9334 ZZ= -40.5309 XY= 0.5866 XZ= -2.0221 YZ= -1.1955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0739 YY= -2.7383 ZZ= -0.3357 XY= 0.5866 XZ= -2.0221 YZ= -1.1955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0924 YYY= -2.5543 ZZZ= 0.0890 XYY= -3.9581 XXY= -7.4413 XXZ= 2.1928 XZZ= -1.5038 YZZ= -1.1159 YYZ= 0.9228 XYZ= 2.3945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.8483 YYYY= -359.7829 ZZZZ= -90.2902 XXXY= 29.5415 XXXZ= -13.6892 YYYX= 9.0373 YYYZ= -0.3751 ZZZX= 0.9321 ZZZY= -1.1481 XXYY= -143.3259 XXZZ= -102.1613 YYZZ= -76.3974 XXYZ= -4.4428 YYXZ= -3.6657 ZZXY= 1.8408 N-N= 2.638284800718D+02 E-N=-1.163276301683D+03 KE= 2.718342712568D+02 B after Tr= 0.006883 0.008380 0.017495 Rot= 0.999994 -0.000191 0.002456 -0.002530 Ang= -0.40 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 H,7,B11,2,A10,1,D9,0 O,7,B12,2,A11,1,D10,0 H,13,B13,7,A12,2,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53356258 B2=1.53345735 B3=1.08914657 B4=1.09289545 B5=1.09509449 B6=1.53549021 B7=1.52607761 B8=1.09425616 B9=1.09125099 B10=1.09291941 B11=1.10098504 B12=1.43665307 B13=0.9629834 B14=1.09703219 B15=1.09119729 B16=1.09491003 B17=1.09229967 A1=110.46078177 A2=111.36993206 A3=110.54660216 A4=110.73493688 A5=112.02320634 A6=114.24410724 A7=110.3257875 A8=111.78326281 A9=110.6277449 A10=107.9788759 A11=106.54435047 A12=108.61769795 A13=108.51369315 A14=112.57433482 A15=111.1089616 A16=110.1999881 D1=-178.91997994 D2=-58.28239471 D3=60.84491817 D4=124.33103237 D5=57.12602115 D6=175.17775 D7=-65.6730642 D8=55.70286371 D9=-64.27752427 D10=178.90716954 D11=-178.5059948 D12=-118.42513602 D13=172.27631344 D14=-66.49591515 D15=52.35700829 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\12-Ma y-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H12O\\0 ,1\C,-0.002448766,-0.0382293216,-0.0135131327\C,-0.0165599157,0.000342 4138,1.5194993563\C,1.4151502408,0.0196955466,2.0684282387\H,1.4225485 487,0.0280411796,3.1575177099\H,1.9693316831,-0.8576227564,1.725476357 8\H,1.9523969135,0.9076595938,1.7189746443\C,-0.8291376006,1.186636147 7,2.0581596161\C,-2.2774188929,1.2234903379,1.5785390085\H,-2.81835270 11,2.0406854552,2.0653442082\H,-2.3434022308,1.3896789608,0.5020371404 \H,-2.7875105734,0.2880327492,1.8218462583\H,-0.3247535172,2.113986833 2,1.7454529609\O,-0.7861870332,1.0948591398,3.4912347263\H,-1.30840923 46,1.8144205588,3.8611703547\H,-0.5113865507,-0.9074671322,1.886252755 6\H,-0.9964735646,-0.1882172506,-0.4379301988\H,0.4049120928,0.8899046 175,-0.4275813571\H,0.6301990709,-0.8566129233,-0.364402799\\Version=E S64L-G16RevC.01\State=1-A\HF=-273.077304\RMSD=3.544e-09\RMSF=1.309e-05 \Dipole=-0.3424061,0.3854916,-0.3328092\Quadrupole=-0.0042637,1.530291 8,-1.5260281,-1.2522784,-1.1342497,1.6629511\PG=C01 [X(C5H12O1)]\\@ The archive entry for this job was punched. BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 1 hours 2 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 15.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 17:08:06 2021. 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-13362/611590/Gau-10275.chk" ------ C5H12O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.002448766,-0.0382293216,-0.0135131327 C,0,-0.0165599157,0.0003424138,1.5194993563 C,0,1.4151502408,0.0196955466,2.0684282387 H,0,1.4225485487,0.0280411796,3.1575177099 H,0,1.9693316831,-0.8576227564,1.7254763578 H,0,1.9523969135,0.9076595938,1.7189746443 C,0,-0.8291376006,1.1866361477,2.0581596161 C,0,-2.2774188929,1.2234903379,1.5785390085 H,0,-2.8183527011,2.0406854552,2.0653442082 H,0,-2.3434022308,1.3896789608,0.5020371404 H,0,-2.7875105734,0.2880327492,1.8218462583 H,0,-0.3247535172,2.1139868332,1.7454529609 O,0,-0.7861870332,1.0948591398,3.4912347263 H,0,-1.3084092346,1.8144205588,3.8611703547 H,0,-0.5113865507,-0.9074671322,1.8862527556 H,0,-0.9964735646,-0.1882172506,-0.4379301988 H,0,0.4049120928,0.8899046175,-0.4275813571 H,0,0.6301990709,-0.8566129233,-0.364402799 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5335 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5355 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.5261 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.101 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.4367 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 0.963 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 112.5743 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.109 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.2 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.9595 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.4386 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.3457 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4608 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 112.0232 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.5137 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 111.0238 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.1738 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 106.4599 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3699 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.5466 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.7349 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.4509 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 108.0319 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.5782 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.2441 calculate D2E/DX2 analytically ! ! A20 A(2,7,12) 107.9789 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 106.5444 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 108.9754 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 110.0851 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 108.8704 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 110.3258 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 111.7833 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 110.6277 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.1718 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 108.0261 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.7683 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 108.6177 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 172.2763 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -63.3927 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 53.8512 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -66.4959 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,7) 57.8351 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 175.0789 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 52.357 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,7) 176.688 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -66.0681 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.92 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -58.2824 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 60.8449 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 56.178 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 176.8156 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -64.0571 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) -60.2875 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) 60.35 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,6) 179.4774 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 57.126 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,12) -64.2775 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,13) 178.9072 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) -178.857 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,12) 59.7394 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,13) -57.0759 calculate D2E/DX2 analytically ! ! D25 D(15,2,7,8) -61.3422 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,12) 177.2542 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,13) 60.4389 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,9) 175.1777 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,10) -65.6731 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,11) 55.7029 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,9) -63.9701 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,10) 55.1791 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,11) 176.555 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,9) 55.3633 calculate D2E/DX2 analytically ! ! D35 D(13,7,8,10) 174.5124 calculate D2E/DX2 analytically ! ! D36 D(13,7,8,11) -64.1116 calculate D2E/DX2 analytically ! ! D37 D(2,7,13,14) -178.506 calculate D2E/DX2 analytically ! ! D38 D(8,7,13,14) -54.1234 calculate D2E/DX2 analytically ! ! D39 D(12,7,13,14) 65.2739 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 -0.002449 -0.038229 -0.013513 2 6 0 -0.016560 0.000342 1.519499 3 6 0 1.415150 0.019696 2.068428 4 1 0 1.422549 0.028041 3.157518 5 1 0 1.969332 -0.857623 1.725476 6 1 0 1.952397 0.907660 1.718975 7 6 0 -0.829138 1.186636 2.058160 8 6 0 -2.277419 1.223490 1.578539 9 1 0 -2.818353 2.040685 2.065344 10 1 0 -2.343402 1.389679 0.502037 11 1 0 -2.787511 0.288033 1.821846 12 1 0 -0.324754 2.113987 1.745453 13 8 0 -0.786187 1.094859 3.491235 14 1 0 -1.308409 1.814421 3.861170 15 1 0 -0.511387 -0.907467 1.886253 16 1 0 -0.996474 -0.188217 -0.437930 17 1 0 0.404912 0.889905 -0.427581 18 1 0 0.630199 -0.856613 -0.364403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533563 0.000000 3 C 2.519409 1.533457 0.000000 4 H 3.477132 2.180574 1.089147 0.000000 5 H 2.753799 2.173084 1.092895 1.770343 0.000000 6 H 2.778064 2.177110 1.095094 1.767448 1.765376 7 C 2.544708 1.535490 2.529562 2.760620 3.481537 8 C 3.049927 2.571198 3.914611 4.196669 4.731544 9 H 4.070976 3.508702 4.691157 4.819629 5.606926 10 H 2.790121 2.894768 4.296179 4.804999 5.014663 11 H 3.351352 2.802204 4.218432 4.424501 4.893809 12 H 2.798192 2.147913 2.741830 3.065642 3.754156 13 O 3.765819 2.382862 2.833062 2.475476 3.810902 14 H 4.488988 3.231591 3.721927 3.338324 4.737572 15 H 2.150280 1.097032 2.145778 2.496276 2.486422 16 H 1.091197 2.197115 3.484392 4.338857 3.731546 17 H 1.094910 2.181761 2.829825 3.825092 3.183853 18 H 1.092300 2.168354 2.702357 3.716767 2.482110 6 7 8 9 10 6 H 0.000000 7 C 2.815992 0.000000 8 C 4.243915 1.526078 0.000000 9 H 4.915666 2.164816 1.094256 0.000000 10 H 4.490787 2.180766 1.091251 1.758783 0.000000 11 H 4.781343 2.167615 1.092919 1.769755 1.775599 12 H 2.577080 1.100985 2.152614 2.515102 2.479042 13 O 3.267383 1.436653 2.428729 2.656586 3.383362 14 H 4.005506 1.968416 2.549232 2.357142 3.540536 15 H 3.064783 2.125038 2.784697 3.747769 3.247955 16 H 3.814318 2.854591 2.774867 3.814922 2.277611 17 H 2.646267 2.791028 3.366110 4.234195 2.944010 18 H 3.033369 3.489031 4.068918 5.117667 3.826075 11 12 13 14 15 11 H 0.000000 12 H 3.066776 0.000000 13 O 2.728209 2.073474 0.000000 14 H 2.945580 2.352356 0.962983 0.000000 15 H 2.571791 3.030485 2.580851 3.456041 0.000000 16 H 2.922536 3.243226 4.138701 4.752907 2.480818 17 H 3.951422 2.598628 4.100956 4.709946 3.069850 18 H 4.215523 3.766681 4.547563 5.361725 2.524134 16 17 18 16 H 0.000000 17 H 1.768145 0.000000 18 H 1.760177 1.762121 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381160 1.359251 0.050653 2 6 0 0.691979 0.040616 -0.320892 3 6 0 1.573152 -1.152776 0.067490 4 1 0 1.105665 -2.097340 -0.207271 5 1 0 2.544519 -1.090139 -0.429445 6 1 0 1.754353 -1.165722 1.147412 7 6 0 -0.703537 -0.077054 0.308727 8 6 0 -1.652458 1.061949 -0.053394 9 1 0 -2.648879 0.871503 0.356816 10 1 0 -1.313576 2.016173 0.353353 11 1 0 -1.745547 1.155340 -1.138330 12 1 0 -0.581432 -0.107243 1.402504 13 8 0 -1.247161 -1.331403 -0.132922 14 1 0 -2.135345 -1.425361 0.227132 15 1 0 0.545458 0.018347 -1.407867 16 1 0 0.848349 2.232141 -0.329986 17 1 0 1.470292 1.465233 1.136770 18 1 0 2.391656 1.386374 -0.363210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715343 2.9693277 1.9224502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8284800718 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611590/Gau-10275.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077304014 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 234 NOA= 25 NOB= 25 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.52529995D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=390895035. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 4.23D+01 1.42D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 3.22D+00 2.97D-01. 54 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 3.75D-02 2.19D-02. 54 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 9.88D-05 2.11D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.27D-07 5.38D-05. 27 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 1.18D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 8.61D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.46D-15 Solved reduced A of dimension 300 with 57 vectors. Isotropic polarizability for W= 0.000000 67.89 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12106 -10.22108 -10.17160 -10.16342 -10.15862 Alpha occ. eigenvalues -- -10.14841 -1.02227 -0.80654 -0.73562 -0.68272 Alpha occ. eigenvalues -- -0.63635 -0.56082 -0.51365 -0.46288 -0.45179 Alpha occ. eigenvalues -- -0.43280 -0.40391 -0.38961 -0.38765 -0.37587 Alpha occ. eigenvalues -- -0.35766 -0.33776 -0.33186 -0.31488 -0.27768 Alpha virt. eigenvalues -- -0.00051 0.01394 0.02255 0.02755 0.04759 Alpha virt. eigenvalues -- 0.05065 0.05815 0.06244 0.07056 0.08199 Alpha virt. eigenvalues -- 0.08403 0.09357 0.09771 0.10545 0.11192 Alpha virt. eigenvalues -- 0.11981 0.13634 0.14148 0.16327 0.16605 Alpha virt. eigenvalues -- 0.17402 0.18004 0.18815 0.20184 0.21129 Alpha virt. eigenvalues -- 0.21888 0.22020 0.22731 0.22862 0.24555 Alpha virt. eigenvalues -- 0.24733 0.25580 0.26127 0.27001 0.28108 Alpha virt. eigenvalues -- 0.28732 0.29208 0.30096 0.33813 0.34395 Alpha virt. eigenvalues -- 0.37376 0.38497 0.40605 0.41275 0.42901 Alpha virt. eigenvalues -- 0.43791 0.47303 0.50172 0.50946 0.52055 Alpha virt. eigenvalues -- 0.53584 0.54949 0.56552 0.58189 0.58729 Alpha virt. eigenvalues -- 0.60277 0.60461 0.60750 0.62322 0.63626 Alpha virt. eigenvalues -- 0.64411 0.65306 0.66034 0.68030 0.70633 Alpha virt. eigenvalues -- 0.71143 0.73263 0.74282 0.74604 0.76397 Alpha virt. eigenvalues -- 0.79402 0.84405 0.86574 0.87005 0.91130 Alpha virt. eigenvalues -- 0.92439 0.96338 0.97497 0.98615 1.02108 Alpha virt. eigenvalues -- 1.03312 1.06795 1.10003 1.10250 1.12619 Alpha virt. eigenvalues -- 1.14614 1.17968 1.19376 1.21793 1.22489 Alpha virt. eigenvalues -- 1.23290 1.24849 1.26057 1.29256 1.30090 Alpha virt. eigenvalues -- 1.30994 1.34789 1.37747 1.44473 1.46289 Alpha virt. eigenvalues -- 1.47670 1.49444 1.50786 1.53727 1.55232 Alpha virt. eigenvalues -- 1.56983 1.65984 1.72062 1.73227 1.76644 Alpha virt. eigenvalues -- 1.79861 1.82584 1.85112 1.88041 1.89891 Alpha virt. eigenvalues -- 1.92598 1.97174 1.99047 2.01257 2.10516 Alpha virt. eigenvalues -- 2.12050 2.13908 2.16894 2.19959 2.21684 Alpha virt. eigenvalues -- 2.23049 2.26017 2.27913 2.28638 2.33477 Alpha virt. eigenvalues -- 2.34196 2.35252 2.36355 2.38165 2.39541 Alpha virt. eigenvalues -- 2.41041 2.43769 2.45814 2.47772 2.49036 Alpha virt. eigenvalues -- 2.51774 2.53595 2.62273 2.65433 2.67373 Alpha virt. eigenvalues -- 2.69058 2.70583 2.70949 2.73831 2.77589 Alpha virt. eigenvalues -- 2.83969 2.86320 2.89425 2.93931 2.99074 Alpha virt. eigenvalues -- 3.04085 3.07571 3.19112 3.20819 3.24145 Alpha virt. eigenvalues -- 3.26337 3.30274 3.31330 3.34331 3.39263 Alpha virt. eigenvalues -- 3.39713 3.44400 3.45629 3.47485 3.49720 Alpha virt. eigenvalues -- 3.53797 3.55608 3.56153 3.61113 3.63603 Alpha virt. eigenvalues -- 3.66132 3.66928 3.69146 3.73380 3.77354 Alpha virt. eigenvalues -- 3.81975 3.85799 3.91058 3.94588 4.07238 Alpha virt. eigenvalues -- 4.21802 4.22810 4.23906 4.25974 4.29171 Alpha virt. eigenvalues -- 4.29777 4.32252 4.44091 4.52575 4.57319 Alpha virt. eigenvalues -- 5.09692 5.43133 5.81760 6.91818 7.03213 Alpha virt. eigenvalues -- 7.07046 7.18662 7.34922 23.85429 23.92080 Alpha virt. eigenvalues -- 23.98374 24.03320 24.07461 49.98375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222170 0.167460 -0.112275 0.012504 -0.012315 -0.006723 2 C 0.167460 5.177259 0.193667 -0.041252 -0.072411 0.010851 3 C -0.112275 0.193667 5.277894 0.427529 0.421912 0.394682 4 H 0.012504 -0.041252 0.427529 0.531192 -0.026917 -0.030351 5 H -0.012315 -0.072411 0.421912 -0.026917 0.581528 -0.033071 6 H -0.006723 0.010851 0.394682 -0.030351 -0.033071 0.577106 7 C -0.001049 0.065096 0.076787 -0.005378 0.032003 -0.040025 8 C 0.008930 0.055004 -0.095651 -0.003305 -0.000592 0.003989 9 H -0.000565 0.018406 0.001074 -0.000043 0.000017 -0.000022 10 H -0.002173 -0.008398 -0.000842 0.000023 -0.000032 0.000014 11 H -0.004565 -0.003046 0.000185 0.000021 -0.000002 0.000026 12 H -0.000536 -0.085376 -0.011424 0.000704 -0.000302 0.004077 13 O 0.031099 -0.125768 -0.024075 -0.002727 0.000912 0.000767 14 H -0.006984 0.016903 0.003246 -0.000681 0.000055 -0.000241 15 H -0.044448 0.422771 -0.030787 -0.005579 -0.006361 0.008013 16 H 0.403226 -0.022604 0.011285 -0.000361 0.000121 -0.000314 17 H 0.422815 -0.031720 -0.008104 -0.000289 -0.000062 0.003095 18 H 0.418237 -0.046212 -0.013636 0.000219 0.003916 -0.000661 7 8 9 10 11 12 1 C -0.001049 0.008930 -0.000565 -0.002173 -0.004565 -0.000536 2 C 0.065096 0.055004 0.018406 -0.008398 -0.003046 -0.085376 3 C 0.076787 -0.095651 0.001074 -0.000842 0.000185 -0.011424 4 H -0.005378 -0.003305 -0.000043 0.000023 0.000021 0.000704 5 H 0.032003 -0.000592 0.000017 -0.000032 -0.000002 -0.000302 6 H -0.040025 0.003989 -0.000022 0.000014 0.000026 0.004077 7 C 5.057028 0.090646 -0.033244 -0.043869 -0.056455 0.449203 8 C 0.090646 5.303321 0.391954 0.421538 0.437680 -0.025780 9 H -0.033244 0.391954 0.586261 -0.027494 -0.030001 -0.008114 10 H -0.043869 0.421538 -0.027494 0.566247 -0.031709 -0.003567 11 H -0.056455 0.437680 -0.030001 -0.031709 0.548062 0.006969 12 H 0.449203 -0.025780 -0.008114 -0.003567 0.006969 0.649767 13 O 0.225509 -0.012131 -0.012498 0.008211 -0.001862 -0.052469 14 H 0.019997 -0.024809 0.007797 0.000284 -0.001369 -0.007813 15 H -0.027053 -0.017426 -0.000468 0.000475 0.003579 0.009258 16 H -0.018766 0.006854 0.000197 -0.002746 0.000273 -0.000262 17 H 0.001120 -0.012626 -0.000118 0.000303 0.000202 0.003123 18 H 0.015315 0.003277 0.000003 0.000218 -0.000138 -0.000444 13 14 15 16 17 18 1 C 0.031099 -0.006984 -0.044448 0.403226 0.422815 0.418237 2 C -0.125768 0.016903 0.422771 -0.022604 -0.031720 -0.046212 3 C -0.024075 0.003246 -0.030787 0.011285 -0.008104 -0.013636 4 H -0.002727 -0.000681 -0.005579 -0.000361 -0.000289 0.000219 5 H 0.000912 0.000055 -0.006361 0.000121 -0.000062 0.003916 6 H 0.000767 -0.000241 0.008013 -0.000314 0.003095 -0.000661 7 C 0.225509 0.019997 -0.027053 -0.018766 0.001120 0.015315 8 C -0.012131 -0.024809 -0.017426 0.006854 -0.012626 0.003277 9 H -0.012498 0.007797 -0.000468 0.000197 -0.000118 0.000003 10 H 0.008211 0.000284 0.000475 -0.002746 0.000303 0.000218 11 H -0.001862 -0.001369 0.003579 0.000273 0.000202 -0.000138 12 H -0.052469 -0.007813 0.009258 -0.000262 0.003123 -0.000444 13 O 8.185294 0.219515 0.000184 -0.000393 -0.000116 -0.000430 14 H 0.219515 0.520077 -0.000588 -0.000041 -0.000044 0.000031 15 H 0.000184 -0.000588 0.623459 -0.007773 0.007548 -0.005705 16 H -0.000393 -0.000041 -0.007773 0.577985 -0.034162 -0.027219 17 H -0.000116 -0.000044 0.007548 -0.034162 0.562526 -0.031016 18 H -0.000430 0.000031 -0.005705 -0.027219 -0.031016 0.568960 Mulliken charges: 1 1 C -0.494807 2 C 0.309371 3 C -0.511469 4 H 0.144690 5 H 0.111600 6 H 0.108788 7 C 0.193135 8 C -0.530873 9 H 0.106859 10 H 0.123517 11 H 0.132150 12 H 0.072987 13 O -0.439022 14 H 0.254664 15 H 0.070900 16 H 0.114700 17 H 0.117525 18 H 0.115286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147297 2 C 0.380271 3 C -0.146391 7 C 0.266122 8 C -0.168348 13 O -0.184359 APT charges: 1 1 C 0.054579 2 C 0.096259 3 C 0.046311 4 H 0.006996 5 H -0.031014 6 H -0.024901 7 C 0.497628 8 C 0.005174 9 H -0.034767 10 H -0.004256 11 H -0.008380 12 H -0.091378 13 O -0.624331 14 H 0.230459 15 H -0.055038 16 H -0.022254 17 H -0.020675 18 H -0.020413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008763 2 C 0.041221 3 C -0.002609 7 C 0.406251 8 C -0.042229 13 O -0.393872 Electronic spatial extent (au): = 702.4236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7527 Y= 1.1174 Z= 0.7861 Tot= 1.5598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1212 YY= -42.9334 ZZ= -40.5309 XY= 0.5866 XZ= -2.0221 YZ= -1.1955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0739 YY= -2.7383 ZZ= -0.3357 XY= 0.5866 XZ= -2.0221 YZ= -1.1955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0924 YYY= -2.5543 ZZZ= 0.0890 XYY= -3.9581 XXY= -7.4413 XXZ= 2.1928 XZZ= -1.5038 YZZ= -1.1159 YYZ= 0.9228 XYZ= 2.3945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.8483 YYYY= -359.7829 ZZZZ= -90.2902 XXXY= 29.5415 XXXZ= -13.6892 YYYX= 9.0373 YYYZ= -0.3751 ZZZX= 0.9321 ZZZY= -1.1481 XXYY= -143.3259 XXZZ= -102.1613 YYZZ= -76.3974 XXYZ= -4.4428 YYXZ= -3.6657 ZZXY= 1.8408 N-N= 2.638284800718D+02 E-N=-1.163276299873D+03 KE= 2.718342709602D+02 Exact polarizability: 73.941 -0.744 69.749 0.140 0.018 59.969 Approx polarizability: 92.394 1.100 91.210 -0.191 0.917 90.319 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.9328 -5.3116 0.0003 0.0005 0.0008 1.6786 Low frequencies --- 78.2003 206.9946 223.6910 Diagonal vibrational polarizability: 9.2528055 19.1078253 33.8011884 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 -- 78.1989 206.9944 223.6909 Red. masses -- 2.8048 1.1713 1.1067 Frc consts -- 0.0101 0.0296 0.0326 IR Inten -- 1.8295 0.3254 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.17 0.05 -0.01 -0.05 0.02 0.01 -0.01 2 6 -0.01 0.06 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.03 3 6 -0.04 -0.03 -0.18 -0.04 -0.01 0.05 -0.04 -0.01 0.02 4 1 -0.04 0.03 -0.36 0.09 0.01 -0.25 0.06 0.01 -0.20 5 1 -0.02 0.05 -0.13 0.10 0.13 0.35 0.08 0.08 0.26 6 1 -0.09 -0.22 -0.17 -0.36 -0.18 0.10 -0.29 -0.14 0.06 7 6 -0.00 0.06 -0.00 -0.00 0.02 0.00 0.02 0.01 -0.03 8 6 -0.05 -0.03 -0.19 -0.05 -0.01 0.02 -0.03 -0.02 0.04 9 1 -0.03 0.02 -0.13 -0.05 -0.08 -0.02 0.09 0.13 0.42 10 1 -0.07 0.05 -0.38 -0.11 -0.01 0.08 0.15 0.05 -0.28 11 1 -0.07 -0.25 -0.20 -0.02 0.04 0.02 -0.39 -0.25 0.05 12 1 -0.00 0.23 0.00 -0.01 0.01 0.00 0.06 -0.00 -0.03 13 8 0.05 -0.03 0.19 0.03 0.01 -0.02 0.02 0.01 -0.02 14 1 0.01 0.04 0.12 0.05 -0.04 -0.01 0.03 -0.01 0.00 15 1 -0.01 0.21 -0.01 -0.00 -0.01 0.00 0.05 0.01 -0.03 16 1 0.06 0.06 0.34 -0.14 0.02 0.29 0.16 -0.00 -0.23 17 1 0.10 -0.21 0.18 0.46 -0.17 -0.07 -0.23 0.12 0.00 18 1 0.03 0.02 0.12 -0.11 0.11 -0.43 0.12 -0.10 0.23 4 5 6 A A A Frequencies -- 231.8475 258.1107 278.2861 Red. masses -- 1.2732 1.0671 1.6971 Frc consts -- 0.0403 0.0419 0.0774 IR Inten -- 1.9247 107.2140 2.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.01 0.01 -0.01 0.02 0.07 0.02 -0.03 2 6 -0.00 0.03 0.02 0.00 0.00 -0.01 -0.00 0.05 -0.00 3 6 -0.03 0.01 0.03 -0.00 0.00 0.01 -0.14 -0.05 -0.00 4 1 -0.23 0.00 0.40 -0.03 -0.00 0.07 -0.29 0.02 0.03 5 1 -0.17 -0.23 -0.27 -0.02 -0.04 -0.04 -0.14 -0.20 -0.03 6 1 0.29 0.26 -0.02 0.04 0.05 0.00 -0.12 -0.05 -0.01 7 6 -0.01 0.02 0.00 -0.01 0.01 -0.02 0.01 0.04 0.00 8 6 -0.08 -0.04 0.01 -0.01 0.01 -0.01 -0.07 -0.02 0.03 9 1 0.01 0.03 0.26 0.00 0.02 0.00 -0.14 -0.26 -0.26 10 1 0.00 0.03 -0.23 0.01 0.02 -0.04 -0.30 -0.07 0.34 11 1 -0.31 -0.24 0.01 -0.03 -0.02 -0.01 0.17 0.24 0.03 12 1 -0.03 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.05 0.00 13 8 0.04 0.01 -0.05 -0.02 0.02 -0.05 0.13 -0.01 0.01 14 1 -0.02 0.03 -0.19 0.37 -0.45 0.79 0.13 -0.10 -0.02 15 1 -0.00 0.03 0.02 0.02 0.01 -0.01 -0.01 0.05 -0.00 16 1 0.05 0.04 0.17 0.00 0.00 0.05 0.24 0.02 -0.29 17 1 0.28 -0.11 0.00 0.02 -0.05 0.02 -0.17 0.18 -0.03 18 1 0.02 -0.02 -0.16 0.00 0.00 0.01 0.17 -0.16 0.20 7 8 9 A A A Frequencies -- 359.2029 366.3462 412.1638 Red. masses -- 2.2181 2.1392 2.4384 Frc consts -- 0.1686 0.1692 0.2441 IR Inten -- 2.1594 2.8159 1.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.10 -0.02 0.10 0.02 -0.06 -0.07 0.06 -0.00 2 6 -0.02 0.01 0.08 -0.05 0.01 0.19 0.13 -0.05 0.04 3 6 -0.13 -0.09 -0.02 0.06 0.01 -0.06 0.07 -0.16 -0.01 4 1 -0.31 0.01 -0.05 0.15 0.02 -0.27 -0.06 -0.08 -0.07 5 1 -0.15 -0.24 -0.09 0.02 0.23 -0.12 0.05 -0.24 -0.06 6 1 -0.06 -0.20 -0.03 0.15 -0.24 -0.08 0.13 -0.28 -0.02 7 6 0.02 -0.02 0.07 -0.08 -0.02 0.15 0.09 0.07 0.01 8 6 0.14 0.04 -0.02 -0.03 -0.03 -0.04 -0.09 -0.08 -0.00 9 1 0.14 0.30 0.08 -0.08 0.06 -0.13 -0.04 -0.38 -0.00 10 1 0.34 0.05 -0.22 -0.03 0.03 -0.17 -0.41 0.04 -0.04 11 1 0.10 -0.14 -0.03 0.10 -0.22 -0.07 -0.14 -0.18 -0.01 12 1 -0.04 -0.05 0.07 -0.25 -0.09 0.16 0.09 0.07 0.01 13 8 0.12 -0.02 -0.03 -0.03 0.03 -0.07 -0.05 0.16 -0.02 14 1 0.11 -0.14 -0.07 0.01 -0.13 -0.02 -0.02 0.22 0.08 15 1 -0.08 0.01 0.08 -0.17 -0.00 0.21 0.15 -0.07 0.04 16 1 -0.34 -0.01 0.03 0.23 -0.01 -0.31 -0.30 -0.10 -0.05 17 1 0.00 0.15 -0.04 0.12 0.31 -0.09 -0.10 0.16 -0.01 18 1 -0.21 0.27 -0.18 0.10 -0.25 -0.08 -0.08 0.30 -0.01 10 11 12 A A A Frequencies -- 458.0489 524.0146 782.9793 Red. masses -- 3.4519 2.7464 1.9894 Frc consts -- 0.4267 0.4443 0.7186 IR Inten -- 8.9710 2.9337 1.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.18 -0.01 -0.07 -0.13 -0.01 0.05 0.08 -0.02 2 6 -0.07 -0.13 0.02 -0.10 -0.01 -0.08 0.04 0.00 -0.15 3 6 0.11 -0.05 -0.01 -0.08 0.10 -0.00 0.07 -0.08 -0.01 4 1 0.33 -0.15 -0.01 0.05 0.02 0.08 0.04 -0.11 0.14 5 1 0.06 0.21 -0.09 -0.03 0.15 0.10 0.18 -0.27 0.19 6 1 0.22 -0.03 -0.03 -0.18 0.27 0.02 -0.15 0.13 0.03 7 6 -0.07 0.12 0.01 0.10 0.01 0.15 -0.06 -0.02 0.16 8 6 -0.12 0.18 0.00 0.10 -0.14 -0.00 -0.08 0.08 0.03 9 1 -0.08 0.18 0.10 0.04 -0.22 -0.17 -0.22 0.28 -0.23 10 1 -0.08 0.17 0.00 -0.13 0.01 -0.17 -0.07 0.16 -0.19 11 1 -0.23 0.22 0.01 0.28 -0.43 -0.05 0.23 -0.20 -0.03 12 1 -0.14 0.20 0.02 0.20 -0.06 0.14 0.03 -0.15 0.14 13 8 0.22 0.05 -0.01 0.04 0.17 -0.05 -0.01 -0.04 -0.02 14 1 0.17 -0.17 -0.20 0.06 0.10 -0.02 -0.03 -0.19 -0.11 15 1 -0.11 -0.21 0.03 -0.28 -0.04 -0.05 -0.16 -0.03 -0.11 16 1 -0.15 -0.20 0.01 0.04 -0.03 0.08 0.02 0.14 0.15 17 1 -0.17 -0.21 0.00 -0.15 -0.30 0.02 -0.15 -0.18 0.03 18 1 -0.10 -0.12 0.04 -0.02 -0.17 0.10 0.13 0.28 0.18 13 14 15 A A A Frequencies -- 883.9734 933.8177 939.4494 Red. masses -- 2.5377 1.3735 1.5966 Frc consts -- 1.1683 0.7056 0.8302 IR Inten -- 10.6452 9.0066 12.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 0.02 0.04 0.08 -0.04 0.08 -0.03 2 6 -0.14 -0.00 -0.06 -0.08 -0.04 -0.01 -0.10 0.01 0.00 3 6 0.05 -0.14 0.02 -0.03 -0.08 -0.04 0.02 -0.05 0.07 4 1 0.27 -0.28 0.11 0.34 -0.34 0.24 0.01 0.01 -0.12 5 1 0.05 0.02 0.04 0.04 0.16 0.12 -0.09 0.08 -0.13 6 1 0.09 -0.00 0.02 -0.10 0.37 -0.02 0.21 -0.30 0.03 7 6 -0.12 -0.02 -0.06 0.06 0.02 -0.01 0.09 0.05 -0.01 8 6 0.04 -0.15 -0.01 0.02 0.05 0.00 0.04 0.06 0.01 9 1 0.05 0.07 0.11 0.07 -0.17 0.01 0.11 -0.25 0.02 10 1 0.41 -0.37 0.21 -0.21 0.16 -0.06 -0.28 0.21 -0.08 11 1 -0.00 0.16 0.02 -0.05 -0.06 -0.00 -0.06 -0.09 0.00 12 1 -0.13 0.16 -0.04 0.09 -0.02 -0.02 0.11 -0.02 -0.02 13 8 0.05 0.13 0.04 -0.01 -0.04 -0.01 -0.02 -0.08 -0.03 14 1 0.05 -0.02 -0.01 -0.00 0.03 0.02 -0.02 0.05 0.03 15 1 -0.17 -0.04 -0.05 -0.11 0.31 -0.01 -0.12 -0.27 0.01 16 1 0.25 0.34 0.14 -0.03 -0.09 -0.16 0.31 0.40 0.21 17 1 0.07 -0.04 0.03 0.19 0.40 0.02 -0.00 -0.29 0.00 18 1 0.04 -0.04 0.05 -0.07 -0.05 -0.15 0.02 -0.22 0.09 16 17 18 A A A Frequencies -- 966.0481 993.8954 1058.9261 Red. masses -- 1.4637 1.2485 3.1620 Frc consts -- 0.8048 0.7266 2.0890 IR Inten -- 2.0154 3.6692 19.3806 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.02 0.00 0.01 0.02 -0.02 -0.10 -0.01 2 6 0.01 -0.09 0.00 -0.01 -0.01 -0.02 0.01 0.16 -0.04 3 6 -0.11 0.03 0.00 -0.05 -0.01 0.05 0.04 -0.07 0.05 4 1 0.20 -0.11 -0.04 0.14 -0.07 -0.09 0.12 -0.09 -0.01 5 1 -0.21 0.42 -0.15 -0.18 0.29 -0.18 -0.00 0.06 -0.03 6 1 0.13 0.05 -0.04 0.24 -0.14 -0.00 0.18 -0.12 0.02 7 6 -0.01 0.04 0.01 0.01 -0.04 -0.05 -0.10 0.30 -0.01 8 6 0.03 -0.02 -0.01 -0.07 0.00 0.06 0.09 -0.11 0.10 9 1 0.08 -0.09 0.07 -0.25 0.32 -0.24 0.04 -0.07 -0.05 10 1 -0.01 -0.03 0.05 0.10 0.03 -0.16 0.12 -0.08 -0.02 11 1 -0.06 0.04 0.01 0.31 -0.20 0.01 0.33 -0.32 0.06 12 1 -0.11 0.07 0.02 0.37 -0.17 -0.09 -0.02 0.33 -0.03 13 8 -0.01 -0.02 -0.01 0.02 0.03 0.01 -0.05 -0.10 -0.03 14 1 -0.01 -0.05 -0.02 0.02 0.11 0.03 -0.08 -0.32 -0.14 15 1 -0.07 -0.30 0.02 0.32 -0.05 -0.07 0.21 0.32 -0.07 16 1 -0.22 -0.11 0.10 0.01 -0.01 -0.04 -0.16 -0.21 -0.09 17 1 -0.22 -0.08 0.02 0.08 0.11 0.01 -0.09 0.01 -0.02 18 1 0.19 0.55 0.20 -0.03 -0.03 -0.07 -0.04 0.06 -0.05 19 20 21 A A A Frequencies -- 1091.2111 1142.4261 1176.7950 Red. masses -- 1.6988 2.0174 1.9268 Frc consts -- 1.1918 1.5513 1.5721 IR Inten -- 69.1369 6.4242 12.7392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.05 0.04 -0.06 -0.08 -0.00 -0.04 0.01 2 6 -0.02 0.10 0.05 -0.04 0.15 0.06 0.01 0.11 -0.11 3 6 -0.00 -0.06 0.01 0.02 -0.05 0.02 -0.03 -0.04 0.09 4 1 0.13 -0.13 0.07 0.11 -0.11 0.05 0.14 -0.06 -0.13 5 1 0.01 0.08 0.04 0.02 0.00 0.04 -0.15 0.18 -0.14 6 1 0.03 0.05 0.01 0.07 -0.03 0.01 0.30 -0.23 0.03 7 6 0.14 0.03 0.04 -0.07 -0.12 -0.11 0.01 -0.11 0.14 8 6 -0.09 -0.04 -0.05 0.06 0.06 0.04 0.01 0.03 -0.11 9 1 -0.13 0.35 0.02 0.05 -0.21 -0.08 0.14 -0.10 0.17 10 1 0.29 -0.22 0.09 -0.25 0.23 -0.12 -0.09 -0.04 0.15 11 1 -0.01 0.28 -0.03 -0.00 -0.24 0.02 -0.33 0.30 -0.05 12 1 0.05 0.00 0.05 -0.24 -0.37 -0.10 0.19 0.00 0.12 13 8 -0.01 -0.06 -0.05 0.04 0.04 0.05 -0.02 0.03 0.00 14 1 0.05 0.51 0.27 0.04 0.21 0.11 -0.05 -0.33 -0.16 15 1 -0.30 0.14 0.09 -0.12 0.30 0.06 0.17 0.31 -0.13 16 1 -0.08 -0.05 0.05 -0.18 -0.12 0.08 -0.06 -0.11 -0.08 17 1 -0.15 -0.16 -0.02 -0.27 -0.22 -0.04 -0.01 0.05 -0.01 18 1 0.03 0.08 0.07 0.11 0.25 0.12 -0.03 0.00 -0.07 22 23 24 A A A Frequencies -- 1191.0816 1268.1265 1336.9034 Red. masses -- 1.7157 1.3343 1.3689 Frc consts -- 1.4341 1.2643 1.4415 IR Inten -- 3.4015 26.7816 9.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.08 0.03 -0.00 -0.05 0.02 0.00 -0.04 2 6 0.17 0.02 0.07 -0.06 0.00 0.12 -0.12 -0.05 0.02 3 6 -0.09 -0.05 -0.06 0.02 -0.00 -0.04 0.03 0.02 -0.03 4 1 0.24 -0.25 0.12 -0.05 -0.01 0.10 -0.04 0.01 0.09 5 1 -0.04 0.29 0.07 0.08 -0.06 0.08 0.05 -0.12 0.02 6 1 -0.02 0.35 -0.06 -0.10 0.07 -0.01 -0.11 -0.03 -0.00 7 6 -0.01 -0.01 0.02 0.04 -0.02 -0.05 -0.05 0.00 0.07 8 6 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.01 -0.03 9 1 0.00 -0.00 0.01 -0.02 0.03 -0.01 0.06 -0.04 0.08 10 1 -0.01 0.00 0.01 0.05 -0.02 -0.01 -0.05 -0.03 0.11 11 1 -0.00 -0.01 0.00 0.01 0.06 -0.01 -0.04 -0.03 -0.02 12 1 -0.18 -0.00 0.05 0.67 0.15 -0.10 0.14 0.10 0.06 13 8 -0.01 0.01 0.01 -0.03 0.02 0.01 0.02 -0.02 -0.03 14 1 -0.02 -0.12 -0.06 -0.08 -0.51 -0.26 0.06 0.37 0.17 15 1 0.40 0.09 0.04 -0.03 0.08 0.12 0.78 0.19 -0.10 16 1 0.20 0.28 0.12 -0.07 0.01 0.12 -0.03 0.05 0.12 17 1 0.02 -0.36 -0.04 -0.13 -0.12 -0.02 -0.09 -0.02 -0.03 18 1 -0.02 -0.29 0.08 0.08 0.09 0.10 0.07 0.11 0.08 25 26 27 A A A Frequencies -- 1346.3583 1367.9026 1401.2851 Red. masses -- 1.3081 1.2520 1.2446 Frc consts -- 1.3971 1.3803 1.4399 IR Inten -- 4.6785 4.5455 2.5870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.00 0.02 -0.04 -0.08 -0.02 2 6 0.02 -0.13 -0.01 -0.00 0.07 -0.00 -0.01 0.03 -0.00 3 6 0.00 0.03 0.06 -0.01 -0.00 -0.02 0.06 -0.09 0.02 4 1 -0.06 0.10 -0.11 0.07 -0.06 0.04 -0.36 0.19 -0.15 5 1 -0.10 0.03 -0.14 0.03 -0.04 0.05 -0.09 0.39 -0.17 6 1 0.02 -0.11 0.05 0.02 0.00 -0.02 -0.22 0.36 0.06 7 6 0.03 -0.03 -0.02 0.01 -0.11 -0.00 0.01 -0.02 0.00 8 6 -0.01 0.00 0.04 0.02 0.01 0.05 -0.01 0.02 0.00 9 1 -0.07 0.04 -0.08 -0.08 0.07 -0.14 0.01 -0.08 0.01 10 1 0.02 0.03 -0.07 -0.11 0.11 -0.09 0.05 -0.01 0.00 11 1 0.05 -0.04 0.02 -0.03 -0.05 0.04 0.03 -0.04 -0.01 12 1 -0.18 0.34 0.02 -0.08 0.88 0.05 -0.04 0.09 0.01 13 8 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 14 1 -0.00 -0.02 -0.01 0.01 0.08 0.04 -0.00 -0.01 -0.00 15 1 -0.20 0.81 0.00 0.02 -0.28 0.00 0.03 -0.08 -0.01 16 1 0.05 0.10 0.06 -0.05 -0.07 -0.04 0.25 0.18 0.14 17 1 0.01 -0.10 -0.03 -0.03 0.00 0.02 0.15 0.33 -0.06 18 1 0.05 0.02 0.10 -0.02 -0.03 -0.05 0.03 0.33 0.13 28 29 30 A A A Frequencies -- 1409.4406 1409.9434 1426.7726 Red. masses -- 1.3456 1.3399 1.2745 Frc consts -- 1.5750 1.5694 1.5286 IR Inten -- 3.4549 16.7024 7.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.01 0.02 0.02 0.01 -0.03 -0.08 -0.03 2 6 0.08 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.01 0.00 3 6 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.04 0.06 -0.02 4 1 0.18 -0.09 0.02 0.01 -0.01 0.02 0.25 -0.15 0.15 5 1 0.04 -0.15 0.12 -0.00 -0.01 -0.01 0.08 -0.27 0.14 6 1 0.19 -0.13 -0.04 -0.02 -0.02 0.00 0.14 -0.26 -0.05 7 6 -0.10 -0.01 0.01 0.08 -0.03 -0.01 0.09 0.00 -0.01 8 6 -0.01 0.06 -0.03 -0.10 0.10 -0.02 -0.02 -0.02 0.02 9 1 0.08 -0.23 0.05 0.11 -0.41 0.21 -0.03 0.02 -0.01 10 1 0.14 -0.12 0.24 0.44 -0.20 0.19 0.03 0.06 -0.20 11 1 0.01 -0.31 -0.05 0.38 -0.38 -0.09 0.09 0.19 0.03 12 1 0.44 0.13 -0.04 -0.27 0.07 0.04 -0.33 -0.06 0.02 13 8 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.02 14 1 0.03 0.24 0.11 -0.02 -0.13 -0.07 -0.03 -0.20 -0.09 15 1 -0.30 0.03 0.05 0.12 -0.04 -0.03 0.16 -0.03 -0.02 16 1 0.20 0.13 0.03 -0.08 -0.07 -0.05 0.23 0.20 0.20 17 1 0.24 0.16 -0.04 -0.11 -0.10 0.03 0.12 0.35 -0.07 18 1 0.03 0.20 0.16 -0.03 -0.06 -0.10 0.04 0.32 0.15 31 32 33 A A A Frequencies -- 1489.5714 1490.0078 1495.8958 Red. masses -- 1.0518 1.0447 1.0584 Frc consts -- 1.3750 1.3665 1.3954 IR Inten -- 4.7121 3.3770 3.5929 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.02 2 6 0.01 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 3 6 -0.03 -0.02 -0.00 0.01 0.01 0.03 0.01 -0.00 -0.01 4 1 -0.15 0.12 -0.25 0.25 -0.05 -0.18 -0.09 -0.01 0.18 5 1 0.17 0.01 0.37 -0.13 -0.23 -0.28 0.00 0.15 0.01 6 1 0.45 0.22 -0.08 -0.21 0.11 0.05 -0.05 -0.13 0.00 7 6 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 -0.02 0.00 8 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.02 -0.01 9 1 0.08 0.03 0.22 0.10 0.25 0.36 0.17 -0.10 0.41 10 1 -0.11 0.05 -0.06 -0.30 0.03 0.16 -0.11 0.15 -0.31 11 1 0.23 0.09 -0.02 0.30 -0.07 -0.05 0.47 0.33 -0.01 12 1 0.03 0.04 -0.01 -0.01 0.03 -0.01 0.09 0.06 -0.01 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 14 1 0.01 0.05 0.02 0.00 -0.02 -0.00 0.01 0.08 0.04 15 1 -0.04 0.05 -0.00 -0.05 -0.06 0.01 -0.03 0.02 0.00 16 1 0.03 0.11 0.26 -0.22 -0.03 0.25 0.10 -0.06 -0.30 17 1 -0.36 0.19 0.01 0.09 0.20 -0.04 0.18 -0.24 0.02 18 1 -0.08 -0.09 -0.25 0.10 -0.23 0.21 -0.00 0.16 0.04 34 35 36 A A A Frequencies -- 1500.0759 1507.2878 1518.7565 Red. masses -- 1.0567 1.0517 1.0624 Frc consts -- 1.4010 1.4078 1.4439 IR Inten -- 12.7387 3.7424 8.4327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.03 -0.02 0.02 0.00 -0.03 2 6 -0.02 -0.00 -0.01 -0.03 0.00 -0.01 0.04 0.00 -0.03 3 6 -0.00 -0.01 -0.03 -0.02 -0.02 0.01 0.01 0.00 -0.02 4 1 -0.28 0.05 0.28 -0.07 0.09 -0.26 -0.16 -0.04 0.41 5 1 0.13 0.28 0.28 0.11 -0.06 0.21 -0.01 0.30 -0.00 6 1 0.19 -0.20 -0.05 0.29 0.23 -0.04 -0.11 -0.32 0.00 7 6 0.04 -0.00 -0.02 0.01 0.00 0.01 -0.03 -0.00 0.01 8 6 0.01 -0.00 -0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 9 1 -0.01 0.37 0.13 -0.02 -0.17 -0.10 0.01 -0.19 -0.05 10 1 -0.29 -0.06 0.38 0.17 0.01 -0.17 0.15 0.02 -0.17 11 1 0.01 -0.30 -0.04 -0.03 0.11 0.02 0.01 0.12 0.02 12 1 -0.13 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.01 0.01 13 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.08 -0.03 0.00 0.01 0.00 0.01 0.06 0.03 15 1 -0.00 0.02 -0.02 0.06 -0.03 -0.02 -0.09 -0.01 -0.01 16 1 -0.04 -0.05 -0.07 -0.31 -0.18 -0.04 -0.28 0.01 0.40 17 1 0.19 -0.03 -0.02 0.43 -0.04 -0.04 -0.09 0.31 -0.04 18 1 0.06 0.03 0.16 0.19 -0.16 0.47 0.06 -0.36 0.10 37 38 39 A A A Frequencies -- 2947.7688 3001.3983 3015.3173 Red. masses -- 1.0820 1.0815 1.0406 Frc consts -- 5.5395 5.7404 5.5745 IR Inten -- 37.6834 10.6011 20.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.02 2 6 0.00 0.00 0.01 -0.01 -0.00 -0.08 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.03 0.02 -0.03 4 1 0.00 0.01 0.00 0.01 0.02 0.01 -0.11 -0.21 -0.07 5 1 -0.01 -0.00 0.01 -0.01 0.00 0.01 0.34 0.03 -0.19 6 1 -0.00 -0.00 -0.02 -0.04 -0.00 -0.24 0.09 0.00 0.59 7 6 -0.01 0.01 -0.08 -0.00 0.00 -0.01 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.05 0.01 -0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.01 10 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 0.01 0.03 0.01 11 1 -0.00 0.00 -0.05 -0.00 0.00 -0.07 -0.00 0.00 -0.02 12 1 0.10 -0.04 0.97 0.01 -0.01 0.13 0.00 0.00 0.01 13 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.02 -0.00 -0.15 0.12 0.02 0.92 0.01 0.00 0.04 16 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.14 -0.20 0.10 17 1 0.00 0.00 -0.02 -0.01 -0.02 -0.21 -0.04 -0.04 -0.51 18 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.28 0.00 0.12 40 41 42 A A A Frequencies -- 3019.6297 3022.0197 3069.9659 Red. masses -- 1.0388 1.0413 1.0984 Frc consts -- 5.5805 5.6031 6.0990 IR Inten -- 45.5304 29.5200 9.8274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.02 0.01 -0.04 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.01 3 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.00 0.07 4 1 -0.05 -0.09 -0.03 -0.09 -0.17 -0.05 -0.06 -0.10 -0.01 5 1 0.14 0.01 -0.08 0.27 0.02 -0.15 0.63 0.05 -0.32 6 1 0.03 -0.00 0.20 0.06 -0.00 0.42 -0.09 0.00 -0.49 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 8 6 -0.04 0.02 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.00 9 1 0.59 0.13 -0.25 -0.26 -0.05 0.11 -0.01 -0.00 0.00 10 1 -0.13 -0.34 -0.15 0.05 0.13 0.06 0.00 0.00 0.00 11 1 0.03 -0.04 0.49 -0.01 0.02 -0.25 0.00 -0.00 0.01 12 1 -0.00 0.00 0.02 0.00 -0.00 0.07 0.00 -0.00 -0.01 13 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.02 0.00 0.15 0.02 0.00 0.19 -0.01 0.00 -0.06 16 1 -0.08 0.12 -0.05 -0.15 0.23 -0.11 0.08 -0.11 0.04 17 1 0.01 0.02 0.18 0.04 0.04 0.52 0.03 0.02 0.27 18 1 0.13 -0.00 -0.05 0.31 0.00 -0.13 -0.33 -0.00 0.13 43 44 45 A A A Frequencies -- 3075.1511 3078.8152 3092.1621 Red. masses -- 1.0992 1.0972 1.1012 Frc consts -- 6.1246 6.1276 6.2038 IR Inten -- 11.3096 86.5966 35.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.04 -0.01 0.06 0.06 -0.05 0.02 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 3 6 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.00 -0.00 -0.00 4 1 0.00 0.01 -0.00 -0.03 -0.05 -0.01 0.01 0.02 0.01 5 1 -0.10 -0.01 0.05 0.31 0.02 -0.16 -0.01 0.00 0.00 6 1 0.01 -0.00 0.07 -0.05 0.00 -0.25 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.05 -0.04 0.05 -0.02 -0.01 0.02 0.01 0.02 0.04 9 1 0.59 0.11 -0.24 0.18 0.04 -0.07 0.05 0.02 -0.01 10 1 0.11 0.31 0.15 0.04 0.10 0.05 -0.09 -0.26 -0.10 11 1 -0.06 0.04 -0.56 -0.02 0.01 -0.20 -0.02 0.03 -0.32 12 1 -0.00 0.00 -0.04 -0.00 0.00 -0.04 -0.00 0.00 -0.04 13 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.01 0.00 0.04 -0.02 -0.00 -0.16 -0.01 -0.00 -0.05 16 1 0.10 -0.15 0.06 -0.11 0.16 -0.06 -0.38 0.61 -0.27 17 1 0.02 0.02 0.19 -0.05 -0.05 -0.47 0.00 -0.02 -0.16 18 1 -0.14 0.00 0.05 0.59 0.01 -0.23 -0.39 -0.02 0.18 46 47 48 A A A Frequencies -- 3103.2431 3117.2242 3830.8413 Red. masses -- 1.0998 1.0976 1.0664 Frc consts -- 6.2403 6.2839 9.2208 IR Inten -- 25.1613 15.7583 20.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 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 0.00 0.00 -0.00 -0.06 -0.07 -0.02 0.00 -0.00 0.00 4 1 -0.00 -0.00 -0.00 0.41 0.81 0.24 0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 0.24 0.01 -0.14 0.00 0.00 -0.00 6 1 0.00 0.00 -0.00 0.02 -0.01 0.18 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.03 -0.05 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 0.06 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.25 0.67 0.28 0.00 0.01 0.00 -0.00 0.00 -0.00 11 1 0.03 -0.05 0.46 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 0.01 -0.00 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 0.02 14 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.92 0.11 -0.37 15 1 -0.00 0.00 -0.00 0.01 0.00 0.03 0.00 0.00 -0.00 16 1 -0.19 0.30 -0.13 0.00 -0.01 0.00 0.00 -0.00 0.00 17 1 0.00 -0.01 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.16 -0.01 0.07 0.01 0.00 -0.01 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.839309 607.794555 938.771349 X 0.997914 -0.064537 -0.001540 Y 0.064522 0.997883 -0.008193 Z 0.002066 0.008077 0.999965 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20980 0.14251 0.09226 Rotational constants (GHZ): 4.37153 2.96933 1.92245 Zero-point vibrational energy 430053.8 (Joules/Mol) 102.78531 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.51 297.82 321.84 333.58 371.36 (Kelvin) 400.39 516.81 527.09 593.01 659.03 753.94 1126.53 1271.84 1343.56 1351.66 1389.93 1429.99 1523.56 1570.01 1643.70 1693.15 1713.70 1824.55 1923.51 1937.11 1968.11 2016.14 2027.87 2028.59 2052.81 2143.16 2143.79 2152.26 2158.27 2168.65 2185.15 4241.18 4318.34 4338.37 4344.57 4348.01 4417.00 4424.46 4429.73 4448.93 4464.87 4484.99 5511.73 Zero-point correction= 0.163799 (Hartree/Particle) Thermal correction to Energy= 0.171900 Thermal correction to Enthalpy= 0.172844 Thermal correction to Gibbs Free Energy= 0.132383 Sum of electronic and zero-point Energies= -272.913505 Sum of electronic and thermal Energies= -272.905404 Sum of electronic and thermal Enthalpies= -272.904460 Sum of electronic and thermal Free Energies= -272.944921 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.869 29.482 85.158 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.957 Vibrational 106.091 23.520 18.861 Vibration 1 0.599 1.964 3.936 Vibration 2 0.641 1.830 2.070 Vibration 3 0.649 1.805 1.929 Vibration 4 0.653 1.792 1.865 Vibration 5 0.667 1.749 1.675 Vibration 6 0.679 1.714 1.544 Vibration 7 0.734 1.556 1.126 Vibration 8 0.739 1.541 1.095 Vibration 9 0.776 1.444 0.919 Vibration 10 0.816 1.343 0.772 Vibration 11 0.879 1.197 0.601 Q Log10(Q) Ln(Q) Total Bot 0.128321D-60 -60.891701 -140.208322 Total V=0 0.282138D+15 14.450461 33.273416 Vib (Bot) 0.227285D-73 -73.643430 -169.570264 Vib (Bot) 1 0.263431D+01 0.420667 0.968621 Vib (Bot) 2 0.960672D+00 -0.017425 -0.040122 Vib (Bot) 3 0.882894D+00 -0.054092 -0.124551 Vib (Bot) 4 0.848827D+00 -0.071181 -0.163900 Vib (Bot) 5 0.753209D+00 -0.123084 -0.283412 Vib (Bot) 6 0.691501D+00 -0.160207 -0.368891 Vib (Bot) 7 0.510540D+00 -0.291970 -0.672286 Vib (Bot) 8 0.498194D+00 -0.302602 -0.696766 Vib (Bot) 9 0.428555D+00 -0.367993 -0.847335 Vib (Bot) 10 0.371930D+00 -0.429539 -0.989051 Vib (Bot) 11 0.306897D+00 -0.513007 -1.181242 Vib (V=0) 0.499726D+02 1.698732 3.911474 Vib (V=0) 1 0.318134D+01 0.502610 1.157303 Vib (V=0) 2 0.158300D+01 0.199481 0.459322 Vib (V=0) 3 0.151464D+01 0.180310 0.415180 Vib (V=0) 4 0.148514D+01 0.171768 0.395511 Vib (V=0) 5 0.140406D+01 0.147386 0.339368 Vib (V=0) 6 0.135333D+01 0.131404 0.302569 Vib (V=0) 7 0.121460D+01 0.084433 0.194414 Vib (V=0) 8 0.120583D+01 0.081286 0.187169 Vib (V=0) 9 0.115853D+01 0.063907 0.147151 Vib (V=0) 10 0.112316D+01 0.050443 0.116148 Vib (V=0) 11 0.108667D+01 0.036099 0.083121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324964D+08 7.511835 17.296639 Rotational 0.173738D+06 5.239894 12.065303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002003 0.000001646 -0.000023453 2 6 -0.000018245 -0.000005733 0.000012152 3 6 0.000029885 -0.000014286 0.000002569 4 1 -0.000005086 0.000009462 -0.000000296 5 1 -0.000014904 0.000007345 -0.000005400 6 1 -0.000000962 0.000001692 0.000005531 7 6 0.000023889 -0.000005564 0.000048482 8 6 -0.000034103 -0.000002391 -0.000033416 9 1 0.000003441 -0.000002571 -0.000000036 10 1 -0.000002947 0.000002244 0.000000740 11 1 0.000019384 0.000002710 0.000009214 12 1 0.000000206 -0.000015059 -0.000003608 13 8 -0.000002199 0.000007285 -0.000018828 14 1 0.000002371 0.000001126 0.000005321 15 1 0.000007660 0.000005203 -0.000000577 16 1 0.000001031 0.000000120 -0.000000277 17 1 -0.000000659 0.000002700 0.000005278 18 1 -0.000006760 0.000004073 -0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048482 RMS 0.000013089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027744 RMS 0.000008183 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 --- 0.00179 0.00215 0.00253 0.00280 0.00378 Eigenvalues --- 0.03438 0.03871 0.04210 0.04338 0.04460 Eigenvalues --- 0.04501 0.04574 0.04606 0.04710 0.04865 Eigenvalues --- 0.05679 0.06994 0.11822 0.11988 0.12152 Eigenvalues --- 0.12256 0.13131 0.13709 0.14127 0.14543 Eigenvalues --- 0.14945 0.15651 0.17721 0.18524 0.20116 Eigenvalues --- 0.21304 0.27499 0.27860 0.28444 0.29934 Eigenvalues --- 0.30262 0.32433 0.32651 0.32817 0.32863 Eigenvalues --- 0.33214 0.33395 0.33547 0.34132 0.34387 Eigenvalues --- 0.34586 0.35368 0.52812 Angle between quadratic step and forces= 69.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043732 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89801 0.00002 0.00000 0.00009 0.00009 2.89810 R2 2.06206 -0.00000 0.00000 -0.00001 -0.00001 2.06205 R3 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 R4 2.06415 -0.00001 0.00000 -0.00002 -0.00002 2.06413 R5 2.89781 0.00001 0.00000 0.00005 0.00005 2.89786 R6 2.90166 -0.00001 0.00000 -0.00002 -0.00002 2.90163 R7 2.07309 -0.00001 0.00000 -0.00002 -0.00002 2.07307 R8 2.05819 0.00000 0.00000 -0.00000 -0.00000 2.05819 R9 2.06527 -0.00001 0.00000 -0.00004 -0.00004 2.06523 R10 2.06943 -0.00000 0.00000 -0.00001 -0.00001 2.06942 R11 2.88387 0.00002 0.00000 0.00013 0.00013 2.88400 R12 2.08056 -0.00001 0.00000 -0.00003 -0.00003 2.08053 R13 2.71488 -0.00002 0.00000 -0.00011 -0.00011 2.71477 R14 2.06784 -0.00000 0.00000 -0.00002 -0.00002 2.06783 R15 2.06217 0.00000 0.00000 -0.00002 -0.00002 2.06215 R16 2.06532 -0.00001 0.00000 -0.00003 -0.00003 2.06529 R17 1.81977 0.00000 0.00000 0.00000 0.00000 1.81978 A1 1.96479 0.00000 0.00000 0.00001 0.00001 1.96480 A2 1.93922 -0.00001 0.00000 -0.00010 -0.00010 1.93912 A3 1.92335 0.00001 0.00000 0.00007 0.00007 1.92342 A4 1.88425 0.00000 0.00000 0.00002 0.00002 1.88427 A5 1.87516 -0.00000 0.00000 -0.00002 -0.00002 1.87513 A6 1.87354 0.00000 0.00000 0.00003 0.00003 1.87357 A7 1.92790 0.00001 0.00000 0.00001 0.00001 1.92791 A8 1.95517 -0.00002 0.00000 -0.00016 -0.00016 1.95501 A9 1.89392 0.00000 0.00000 0.00005 0.00005 1.89398 A10 1.93773 0.00001 0.00000 0.00005 0.00005 1.93778 A11 1.88799 -0.00001 0.00000 -0.00005 -0.00005 1.88794 A12 1.85808 0.00000 0.00000 0.00011 0.00011 1.85818 A13 1.94377 -0.00001 0.00000 -0.00007 -0.00007 1.94371 A14 1.92940 -0.00002 0.00000 -0.00010 -0.00010 1.92930 A15 1.93269 0.00001 0.00000 0.00003 0.00003 1.93272 A16 1.89282 0.00001 0.00000 0.00013 0.00013 1.89295 A17 1.88551 -0.00000 0.00000 -0.00006 -0.00006 1.88545 A18 1.87759 0.00001 0.00000 0.00007 0.00007 1.87767 A19 1.99394 -0.00002 0.00000 -0.00015 -0.00015 1.99379 A20 1.88459 -0.00000 0.00000 -0.00013 -0.00013 1.88446 A21 1.85955 0.00002 0.00000 0.00015 0.00015 1.85970 A22 1.90198 0.00001 0.00000 0.00005 0.00005 1.90203 A23 1.92135 0.00001 0.00000 0.00002 0.00002 1.92137 A24 1.90015 -0.00000 0.00000 0.00006 0.00006 1.90021 A25 1.92555 0.00000 0.00000 -0.00001 -0.00001 1.92554 A26 1.95099 0.00001 0.00000 0.00010 0.00010 1.95108 A27 1.93082 -0.00003 0.00000 -0.00026 -0.00026 1.93056 A28 1.87050 -0.00000 0.00000 0.00004 0.00004 1.87054 A29 1.88541 0.00001 0.00000 0.00003 0.00003 1.88544 A30 1.89837 0.00001 0.00000 0.00011 0.00011 1.89847 A31 1.89574 0.00001 0.00000 0.00006 0.00006 1.89580 D1 3.00679 0.00000 0.00000 0.00004 0.00004 3.00683 D2 -1.10641 0.00000 0.00000 -0.00001 -0.00001 -1.10642 D3 0.93988 0.00000 0.00000 0.00006 0.00006 0.93994 D4 -1.16057 -0.00000 0.00000 -0.00000 -0.00000 -1.16058 D5 1.00941 0.00000 0.00000 -0.00005 -0.00005 1.00936 D6 3.05570 -0.00000 0.00000 0.00002 0.00002 3.05572 D7 0.91380 -0.00000 0.00000 0.00001 0.00001 0.91382 D8 3.08379 0.00000 0.00000 -0.00004 -0.00004 3.08375 D9 -1.15311 -0.00000 0.00000 0.00004 0.00004 -1.15307 D10 -3.12274 -0.00001 0.00000 -0.00014 -0.00014 -3.12288 D11 -1.01722 -0.00001 0.00000 -0.00009 -0.00009 -1.01731 D12 1.06194 -0.00000 0.00000 -0.00005 -0.00005 1.06190 D13 0.98049 0.00000 0.00000 0.00003 0.00003 0.98052 D14 3.08601 0.00001 0.00000 0.00008 0.00008 3.08609 D15 -1.11801 0.00001 0.00000 0.00012 0.00012 -1.11789 D16 -1.05222 -0.00000 0.00000 -0.00010 -0.00010 -1.05232 D17 1.05331 0.00000 0.00000 -0.00005 -0.00005 1.05326 D18 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D19 0.99704 -0.00000 0.00000 0.00047 0.00047 0.99750 D20 -1.12185 0.00000 0.00000 0.00060 0.00060 -1.12126 D21 3.12252 0.00000 0.00000 0.00051 0.00051 3.12303 D22 -3.12164 -0.00000 0.00000 0.00039 0.00039 -3.12125 D23 1.04265 0.00000 0.00000 0.00053 0.00053 1.04318 D24 -0.99616 0.00000 0.00000 0.00044 0.00044 -0.99572 D25 -1.07062 -0.00000 0.00000 0.00042 0.00042 -1.07020 D26 3.09367 0.00000 0.00000 0.00055 0.00055 3.09422 D27 1.05486 0.00000 0.00000 0.00047 0.00047 1.05533 D28 3.05743 0.00000 0.00000 0.00015 0.00015 3.05758 D29 -1.14621 0.00001 0.00000 0.00026 0.00026 -1.14595 D30 0.97220 0.00001 0.00000 0.00028 0.00028 0.97248 D31 -1.11649 -0.00001 0.00000 -0.00008 -0.00008 -1.11657 D32 0.96306 -0.00000 0.00000 0.00003 0.00003 0.96309 D33 3.08147 -0.00000 0.00000 0.00005 0.00005 3.08152 D34 0.96627 -0.00000 0.00000 0.00004 0.00004 0.96631 D35 3.04582 0.00000 0.00000 0.00014 0.00014 3.04596 D36 -1.11896 0.00000 0.00000 0.00017 0.00017 -1.11879 D37 -3.11552 0.00000 0.00000 -0.00050 -0.00050 -3.11602 D38 -0.94463 -0.00001 0.00000 -0.00057 -0.00057 -0.94520 D39 1.13925 0.00000 0.00000 -0.00046 -0.00046 1.13878 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-2.557609D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5335 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0929 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0951 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5261 -DE/DX = 0.0 ! ! R12 R(7,12) 1.101 -DE/DX = 0.0 ! ! R13 R(7,13) 1.4367 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0943 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0929 -DE/DX = 0.0 ! ! R17 R(13,14) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,16) 112.5743 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.109 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.2 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.9595 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.4386 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.3457 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4608 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.0232 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.5137 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.0238 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.1738 -DE/DX = 0.0 ! ! A12 A(7,2,15) 106.4599 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3699 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.5466 -DE/DX = 0.0 ! ! A15 A(2,3,6) 110.7349 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.4509 -DE/DX = 0.0 ! ! A17 A(4,3,6) 108.0319 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.5782 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.2441 -DE/DX = 0.0 ! ! A20 A(2,7,12) 107.9789 -DE/DX = 0.0 ! ! A21 A(2,7,13) 106.5444 -DE/DX = 0.0 ! ! A22 A(8,7,12) 108.9754 -DE/DX = 0.0 ! ! A23 A(8,7,13) 110.0851 -DE/DX = 0.0 ! ! A24 A(12,7,13) 108.8704 -DE/DX = 0.0 ! ! A25 A(7,8,9) 110.3258 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.7833 -DE/DX = 0.0 ! ! A27 A(7,8,11) 110.6277 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.1718 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.0261 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.7683 -DE/DX = 0.0 ! ! A31 A(7,13,14) 108.6177 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 172.2763 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -63.3927 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 53.8512 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -66.4959 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 57.8351 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 175.0789 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 52.357 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) 176.688 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -66.0681 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.92 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -58.2824 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 60.8449 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 56.178 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 176.8156 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -64.0571 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -60.2875 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 60.35 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) 179.4774 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 57.126 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) -64.2775 -DE/DX = 0.0 ! ! D21 D(1,2,7,13) 178.9072 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -178.857 -DE/DX = 0.0 ! ! D23 D(3,2,7,12) 59.7394 -DE/DX = 0.0 ! ! D24 D(3,2,7,13) -57.0759 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) -61.3422 -DE/DX = 0.0 ! ! D26 D(15,2,7,12) 177.2542 -DE/DX = 0.0 ! ! D27 D(15,2,7,13) 60.4389 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) 175.1777 -DE/DX = 0.0 ! ! D29 D(2,7,8,10) -65.6731 -DE/DX = 0.0 ! ! D30 D(2,7,8,11) 55.7029 -DE/DX = 0.0 ! ! D31 D(12,7,8,9) -63.9701 -DE/DX = 0.0 ! ! D32 D(12,7,8,10) 55.1791 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) 176.555 -DE/DX = 0.0 ! ! D34 D(13,7,8,9) 55.3633 -DE/DX = 0.0 ! ! D35 D(13,7,8,10) 174.5124 -DE/DX = 0.0 ! ! D36 D(13,7,8,11) -64.1116 -DE/DX = 0.0 ! ! D37 D(2,7,13,14) -178.506 -DE/DX = 0.0 ! ! D38 D(8,7,13,14) -54.1234 -DE/DX = 0.0 ! ! D39 D(12,7,13,14) 65.2739 -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 0.613683D+00 0.155983D+01 0.520302D+01 x -0.342406D+00 -0.870308D+00 -0.290304D+01 y 0.385491D+00 0.979821D+00 0.326833D+01 z -0.332809D+00 -0.845916D+00 -0.282167D+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 0.678861D+02 0.100597D+02 0.111929D+02 aniso 0.124876D+02 0.185047D+01 0.205892D+01 xx 0.717403D+02 0.106308D+02 0.118284D+02 yx -0.467287D+01 -0.692447D+00 -0.770452D+00 yy 0.625734D+02 0.927241D+01 0.103170D+02 zx -0.211625D+00 -0.313597D-01 -0.348923D-01 zy 0.273778D+01 0.405698D+00 0.451400D+00 zz 0.693447D+02 0.102758D+02 0.114334D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00586238 0.07085267 -0.02894964 6 -1.62695436 -1.79709335 -1.53935336 6 -0.03798441 -3.09073619 -3.58849735 1 -1.17155193 -4.39845407 -4.70251686 1 0.78273560 -1.68788094 -4.86276920 1 1.52211529 -4.15533462 -2.74277035 6 -2.91107796 -3.75580047 0.17356822 6 -4.57398186 -2.61635597 2.23587655 1 -5.55221487 -4.11111262 3.27738672 1 -3.46709931 -1.54386232 3.60594771 1 -6.00160091 -1.37062941 1.41392210 1 -1.42237590 -4.90529498 1.06303953 8 -4.39670840 -5.34631574 -1.44931235 1 -5.26542127 -6.57307935 -0.42365664 1 -3.14983504 -0.74333925 -2.47109393 1 -1.12205602 1.21244430 1.27603632 1 1.44370994 -0.91775716 1.06762825 1 0.96688565 1.36655713 -1.30786128 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.613683D+00 0.155983D+01 0.520302D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.613683D+00 0.155983D+01 0.520302D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.678861D+02 0.100597D+02 0.111929D+02 aniso 0.124876D+02 0.185047D+01 0.205892D+01 xx 0.683203D+02 0.101240D+02 0.112645D+02 yx 0.455257D+01 0.674621D+00 0.750617D+00 yy 0.666373D+02 0.987464D+01 0.109870D+02 zx -0.505498D+01 -0.749070D+00 -0.833453D+00 zy 0.212020D+01 0.314182D+00 0.349574D+00 zz 0.687008D+02 0.101804D+02 0.113272D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\12-Ma y-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H12O\\0,1\C,-0.002448766,-0.0382293216,-0.0135131327\ C,-0.0165599157,0.0003424138,1.5194993563\C,1.4151502408,0.0196955466, 2.0684282387\H,1.4225485487,0.0280411796,3.1575177099\H,1.9693316831,- 0.8576227564,1.7254763578\H,1.9523969135,0.9076595938,1.7189746443\C,- 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THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 54 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 34.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 17:12:41 2021.