Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379206/Gau-17379.inp" -scrdir="/scratch/webmo-13362/379206/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ---------------------- C4H10O tert-butanol C1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 O 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 Variables: B1 1.53355 B2 1.09637 B3 1.09898 B4 1.09539 B5 1.53731 B6 1.09743 B7 1.09642 B8 1.09492 B9 1.53152 B10 1.09263 B11 1.09624 B12 1.09657 B13 1.44524 B14 1.07791 A1 110.5598 A2 110.86151 A3 111.34567 A4 110.8703 A5 109.6272 A6 111.69673 A7 110.6166 A8 110.81674 A9 110.2629 A10 110.25049 A11 111.26085 A12 110.0492 A13 105.58308 D1 120.42223 D2 -120.39528 D3 -177.81052 D4 176.81222 D5 -63.08931 D6 57.83576 D7 58.68783 D8 -175.67009 D9 -56.64024 D10 63.92634 D11 -57.51006 D12 -28.76818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 estimate D2E/DX2 ! ! R2 R(1,6) 1.5373 estimate D2E/DX2 ! ! R3 R(1,10) 1.5315 estimate D2E/DX2 ! ! R4 R(1,14) 1.4452 estimate D2E/DX2 ! ! R5 R(2,3) 1.0964 estimate D2E/DX2 ! ! R6 R(2,4) 1.099 estimate D2E/DX2 ! ! R7 R(2,5) 1.0954 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.0964 estimate D2E/DX2 ! ! R10 R(6,9) 1.0949 estimate D2E/DX2 ! ! R11 R(10,11) 1.0926 estimate D2E/DX2 ! ! R12 R(10,12) 1.0962 estimate D2E/DX2 ! ! R13 R(10,13) 1.0966 estimate D2E/DX2 ! ! R14 R(14,15) 1.0779 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8703 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.8167 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.0492 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.8225 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.707 estimate D2E/DX2 ! ! A6 A(10,1,14) 105.4153 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5598 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.8615 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.3457 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.5405 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.2648 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.1426 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.6272 estimate D2E/DX2 ! ! A14 A(1,6,8) 111.6967 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.6166 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.3431 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.9873 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.4667 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.2629 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.2505 estimate D2E/DX2 ! ! A21 A(1,10,13) 111.2608 estimate D2E/DX2 ! ! A22 A(11,10,12) 107.8919 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.4738 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.6099 estimate D2E/DX2 ! ! A25 A(1,14,15) 105.5831 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -177.8105 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -57.3883 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 61.7942 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 58.6878 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.1101 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -61.7075 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -57.5101 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 62.9122 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -177.9053 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 176.8122 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -63.0893 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 57.8358 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -59.6894 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.409 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -178.6659 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 55.7166 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 175.8151 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -63.2599 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -175.6701 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -56.6402 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 63.9263 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.8008 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.8306 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -59.6028 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -56.6387 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 62.3912 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -177.0422 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -28.7682 estimate D2E/DX2 ! ! D29 D(6,1,14,15) 92.8304 estimate D2E/DX2 ! ! D30 D(10,1,14,15) -148.3094 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533547 3 1 0 1.026541 0.000000 1.918576 4 1 0 -0.520006 0.885542 1.924904 5 1 0 -0.516208 -0.880022 1.932263 6 6 0 -1.435397 0.054879 -0.547672 7 1 0 -1.409979 0.111429 -1.643347 8 1 0 -2.012713 -0.832137 -0.261245 9 1 0 -1.956444 0.942953 -0.175264 10 6 0 0.743977 -1.223042 -0.544273 11 1 0 0.805144 -1.174688 -1.634116 12 1 0 1.766656 -1.251330 -0.150480 13 1 0 0.235859 -2.154008 -0.265736 14 8 0 0.729265 1.145161 -0.495466 15 1 0 0.621497 1.906199 0.260245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533547 0.000000 3 H 2.175942 1.096373 0.000000 4 H 2.181707 1.098978 1.782143 0.000000 5 H 2.185074 1.095392 1.776148 1.765583 0.000000 6 C 1.537309 2.528804 3.485188 2.764340 2.805178 7 H 2.168190 3.477516 4.316984 3.758154 3.816646 8 H 2.193562 2.822187 3.831597 3.155605 2.655804 9 H 2.178888 2.763489 3.764509 2.545065 3.136748 10 C 1.531524 2.523226 2.764290 3.484338 2.799814 11 H 2.167599 3.473073 3.748404 4.320555 3.814689 12 H 2.170149 2.742781 2.528753 3.755298 3.112419 13 H 2.183116 2.816523 3.167989 3.822186 2.649499 14 O 1.445237 2.441335 2.688376 2.736106 3.398005 15 H 2.021776 2.375111 2.558851 2.261827 3.442825 6 7 8 9 10 6 C 0.000000 7 H 1.097428 0.000000 8 H 1.096418 1.778711 0.000000 9 H 1.094922 1.773506 1.778062 0.000000 10 C 2.526413 2.761939 2.798616 3.481376 0.000000 11 H 2.777088 2.561436 3.153163 3.773463 1.092628 12 H 3.480960 3.765206 3.804158 4.321686 1.096242 13 H 2.784199 3.120706 2.608340 3.795464 1.096570 14 O 2.424295 2.638674 3.388659 2.712278 2.368751 15 H 2.882868 3.312364 3.835296 2.786268 3.233326 11 12 13 14 15 11 H 0.000000 12 H 1.769620 0.000000 13 H 1.776405 1.780857 0.000000 14 O 2.585340 2.634078 3.343762 0.000000 15 H 3.621353 3.383796 4.112257 1.077911 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.008565 0.001488 0.014642 2 6 0 -1.262594 -0.523310 -0.663967 3 1 0 -1.468101 -1.554071 -0.351986 4 1 0 -2.130128 0.099692 -0.405114 5 1 0 -1.167693 -0.507332 -1.755123 6 6 0 0.273533 1.464652 -0.375568 7 1 0 1.153544 1.836601 0.164415 8 1 0 0.458579 1.570190 -1.451092 9 1 0 -0.579799 2.095912 -0.106886 10 6 0 1.212708 -0.880247 -0.329085 11 1 0 2.096337 -0.544393 0.218855 12 1 0 1.015020 -1.920257 -0.044403 13 1 0 1.436056 -0.847575 -1.402171 14 8 0 -0.127938 -0.077686 1.451238 15 1 0 -1.183579 0.017216 1.647470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6683859 4.6362415 4.4656989 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.0969451762 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.47D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.661200113 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14105 -10.23807 -10.17965 -10.16855 -10.16823 Alpha occ. eigenvalues -- -0.98989 -0.77782 -0.69146 -0.68310 -0.55187 Alpha occ. eigenvalues -- -0.47631 -0.44659 -0.44409 -0.40872 -0.39253 Alpha occ. eigenvalues -- -0.37480 -0.36448 -0.34740 -0.34263 -0.31172 Alpha occ. eigenvalues -- -0.25586 Alpha virt. eigenvalues -- 0.04904 0.10405 0.12587 0.15007 0.15509 Alpha virt. eigenvalues -- 0.16214 0.16581 0.19261 0.20188 0.21607 Alpha virt. eigenvalues -- 0.22458 0.23730 0.25732 0.26480 0.50520 Alpha virt. eigenvalues -- 0.50621 0.55595 0.57620 0.57985 0.61194 Alpha virt. eigenvalues -- 0.65074 0.69721 0.70553 0.73454 0.73883 Alpha virt. eigenvalues -- 0.78126 0.85821 0.87553 0.89301 0.90055 Alpha virt. eigenvalues -- 0.90336 0.91051 0.93430 0.93910 0.96113 Alpha virt. eigenvalues -- 0.97797 0.98376 1.01583 1.06202 1.19596 Alpha virt. eigenvalues -- 1.37008 1.38799 1.40943 1.43722 1.52764 Alpha virt. eigenvalues -- 1.72801 1.74262 1.75822 1.81084 1.84051 Alpha virt. eigenvalues -- 1.86143 1.90364 1.92376 2.08334 2.09995 Alpha virt. eigenvalues -- 2.14460 2.21544 2.22111 2.22644 2.25475 Alpha virt. eigenvalues -- 2.26241 2.27637 2.34366 2.35976 2.59306 Alpha virt. eigenvalues -- 2.61056 2.71029 2.72659 2.89842 3.75907 Alpha virt. eigenvalues -- 4.18086 4.29913 4.31408 4.62992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.552846 0.383642 -0.027454 -0.028243 -0.022199 0.373899 2 C 0.383642 5.211149 0.362445 0.358297 0.350930 -0.072898 3 H -0.027454 0.362445 0.566769 -0.033294 -0.025868 0.006589 4 H -0.028243 0.358297 -0.033294 0.591754 -0.028664 -0.007909 5 H -0.022199 0.350930 -0.025868 -0.028664 0.573456 0.000170 6 C 0.373899 -0.072898 0.006589 -0.007909 0.000170 5.210628 7 H -0.025526 0.005855 -0.000197 -0.000067 -0.000116 0.366014 8 H -0.022419 -0.000829 -0.000157 0.000392 0.000662 0.341353 9 H -0.024120 -0.006394 -0.000110 0.004768 0.000001 0.358015 10 C 0.389648 -0.059404 -0.007940 0.006224 -0.003249 -0.081167 11 H -0.024851 0.005846 -0.000079 -0.000199 -0.000121 -0.006082 12 H -0.023803 -0.007043 0.004856 -0.000087 0.000220 0.006109 13 H -0.026821 -0.003393 0.000311 -0.000086 0.001924 0.000583 14 O 0.233504 -0.041396 0.001307 -0.002787 0.003420 -0.062791 15 H -0.027467 -0.010496 0.000008 0.007165 0.000296 -0.000088 7 8 9 10 11 12 1 C -0.025526 -0.022419 -0.024120 0.389648 -0.024851 -0.023803 2 C 0.005855 -0.000829 -0.006394 -0.059404 0.005846 -0.007043 3 H -0.000197 -0.000157 -0.000110 -0.007940 -0.000079 0.004856 4 H -0.000067 0.000392 0.004768 0.006224 -0.000199 -0.000087 5 H -0.000116 0.000662 0.000001 -0.003249 -0.000121 0.000220 6 C 0.366014 0.341353 0.358015 -0.081167 -0.006082 0.006109 7 H 0.559755 -0.028317 -0.028685 -0.005346 0.004194 -0.000071 8 H -0.028317 0.600131 -0.028460 0.000204 0.000247 -0.000139 9 H -0.028685 -0.028460 0.584957 0.005846 -0.000059 -0.000210 10 C -0.005346 0.000204 0.005846 5.162553 0.367218 0.360450 11 H 0.004194 0.000247 -0.000059 0.367218 0.558373 -0.028519 12 H -0.000071 -0.000139 -0.000210 0.360450 -0.028519 0.567532 13 H 0.000046 0.000562 -0.000072 0.355594 -0.029383 -0.027965 14 O 0.000979 0.003792 0.000354 -0.063274 -0.000226 0.001959 15 H -0.000455 -0.000209 0.002153 0.008212 -0.000246 -0.000083 13 14 15 1 C -0.026821 0.233504 -0.027467 2 C -0.003393 -0.041396 -0.010496 3 H 0.000311 0.001307 0.000008 4 H -0.000086 -0.002787 0.007165 5 H 0.001924 0.003420 0.000296 6 C 0.000583 -0.062791 -0.000088 7 H 0.000046 0.000979 -0.000455 8 H 0.000562 0.003792 -0.000209 9 H -0.000072 0.000354 0.002153 10 C 0.355594 -0.063274 0.008212 11 H -0.029383 -0.000226 -0.000246 12 H -0.027965 0.001959 -0.000083 13 H 0.590376 0.003561 -0.000313 14 O 0.003561 8.329777 0.215644 15 H -0.000313 0.215644 0.444696 Mulliken charges: 1 1 C 0.319365 2 C -0.476311 3 H 0.152813 4 H 0.132737 5 H 0.149138 6 C -0.432426 7 H 0.151935 8 H 0.133188 9 H 0.132015 10 C -0.435571 11 H 0.153886 12 H 0.146794 13 H 0.135076 14 O -0.623823 15 H 0.361183 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319365 2 C -0.041623 6 C -0.015288 10 C 0.000186 14 O -0.262640 Electronic spatial extent (au): = 451.4561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2494 Y= 0.0953 Z= -1.0763 Tot= 1.6518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6943 YY= -33.4211 ZZ= -34.6775 XY= -0.0567 XZ= -2.4652 YZ= 0.4440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2367 YY= -0.4901 ZZ= -1.7466 XY= -0.0567 XZ= -2.4652 YZ= 0.4440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8544 YYY= -2.2350 ZZZ= 2.0571 XYY= -0.8608 XXY= 1.0655 XXZ= 7.0859 XZZ= -4.6247 YZZ= 0.4709 YYZ= 2.5589 XYZ= -0.0757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.1082 YYYY= -213.3648 ZZZZ= -164.7444 XXXY= -0.3034 XXXZ= -5.5600 YYYX= 0.3321 YYYZ= 0.1878 ZZZX= -11.1926 ZZZY= 0.3583 XXYY= -71.2885 XXZZ= -57.8855 YYZZ= -65.8266 XXYZ= 0.1975 YYXZ= -0.2771 ZZXY= 0.0026 N-N= 1.980969451762D+02 E-N=-9.395495631499D+02 KE= 2.313149768595D+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 -0.001274901 0.000279517 -0.000497296 2 6 0.000454636 -0.001033607 0.000023507 3 1 -0.000260569 0.000057058 -0.000033244 4 1 0.000194267 0.000240863 -0.000277741 5 1 0.000118706 -0.000379624 0.000225050 6 6 0.001643768 -0.000468367 -0.002449636 7 1 -0.000377624 0.000072905 0.001583256 8 1 -0.000293229 0.000202935 0.000534759 9 1 -0.000768931 0.000668213 0.000390513 10 6 0.001445835 -0.000679680 0.001505024 11 1 -0.000243880 0.000132385 -0.001668452 12 1 -0.000721144 -0.000013767 -0.000219376 13 1 -0.000040321 0.000534064 -0.000193640 14 8 -0.006277044 0.048173671 0.053280687 15 1 0.006400432 -0.047786565 -0.052203412 ------------------------------------------------------------------- Cartesian Forces: Max 0.053280687 RMS 0.015110029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070972683 RMS 0.008580057 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00272 0.00322 0.00349 0.01093 0.04307 Eigenvalues --- 0.05411 0.05490 0.05513 0.05526 0.05636 Eigenvalues --- 0.05659 0.05916 0.06551 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16482 Eigenvalues --- 0.28759 0.29098 0.29283 0.33795 0.33968 Eigenvalues --- 0.34064 0.34081 0.34086 0.34101 0.34197 Eigenvalues --- 0.34250 0.34511 0.36248 0.38876 RFO step: Lambda=-1.38845141D-02 EMin= 2.72414728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02607848 RMS(Int)= 0.00152065 Iteration 2 RMS(Cart)= 0.00142650 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89798 -0.00006 0.00000 -0.00020 -0.00020 2.89779 R2 2.90509 -0.00020 0.00000 -0.00065 -0.00065 2.90445 R3 2.89416 0.00044 0.00000 0.00143 0.00143 2.89559 R4 2.73110 0.00000 0.00000 -0.00001 -0.00001 2.73109 R5 2.07185 -0.00026 0.00000 -0.00073 -0.00073 2.07112 R6 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R7 2.06999 0.00034 0.00000 0.00094 0.00094 2.07093 R8 2.07384 -0.00158 0.00000 -0.00448 -0.00448 2.06936 R9 2.07193 0.00013 0.00000 0.00036 0.00036 2.07229 R10 2.06910 0.00104 0.00000 0.00292 0.00292 2.07202 R11 2.06477 0.00166 0.00000 0.00462 0.00462 2.06939 R12 2.07160 -0.00075 0.00000 -0.00211 -0.00211 2.06948 R13 2.07222 -0.00049 0.00000 -0.00138 -0.00138 2.07084 R14 2.03696 -0.07097 0.00000 -0.18857 -0.18857 1.84838 A1 1.93505 -0.00001 0.00000 0.00134 0.00134 1.93639 A2 1.93412 -0.00026 0.00000 -0.00152 -0.00151 1.93260 A3 1.92072 0.00050 0.00000 0.00420 0.00420 1.92492 A4 1.93422 0.00030 0.00000 0.00078 0.00078 1.93499 A5 1.89730 -0.00018 0.00000 -0.00101 -0.00101 1.89628 A6 1.83984 -0.00036 0.00000 -0.00398 -0.00398 1.83586 A7 1.92963 0.00006 0.00000 -0.00022 -0.00022 1.92941 A8 1.93490 -0.00046 0.00000 -0.00266 -0.00266 1.93224 A9 1.94335 0.00027 0.00000 0.00216 0.00217 1.94551 A10 1.89439 0.00004 0.00000 -0.00094 -0.00095 1.89344 A11 1.88958 -0.00017 0.00000 -0.00090 -0.00090 1.88868 A12 1.86999 0.00026 0.00000 0.00259 0.00259 1.87259 A13 1.91336 0.00056 0.00000 0.00447 0.00446 1.91782 A14 1.94948 -0.00010 0.00000 -0.00087 -0.00087 1.94861 A15 1.93062 0.00018 0.00000 0.00006 0.00006 1.93068 A16 1.89094 0.00001 0.00000 0.00181 0.00180 1.89275 A17 1.88473 -0.00029 0.00000 -0.00112 -0.00112 1.88361 A18 1.89310 -0.00037 0.00000 -0.00441 -0.00441 1.88869 A19 1.92445 -0.00030 0.00000 -0.00202 -0.00203 1.92242 A20 1.92423 0.00017 0.00000 0.00175 0.00175 1.92598 A21 1.94187 -0.00031 0.00000 -0.00223 -0.00223 1.93964 A22 1.88307 0.00020 0.00000 0.00205 0.00205 1.88512 A23 1.89322 0.00011 0.00000 -0.00081 -0.00082 1.89241 A24 1.89560 0.00015 0.00000 0.00140 0.00140 1.89700 A25 1.84277 0.00492 0.00000 0.02827 0.02827 1.87104 D1 -3.10338 0.00012 0.00000 0.00138 0.00138 -3.10200 D2 -1.00161 -0.00009 0.00000 -0.00170 -0.00170 -1.00331 D3 1.07851 0.00011 0.00000 0.00123 0.00122 1.07973 D4 1.02430 -0.00008 0.00000 0.00051 0.00051 1.02480 D5 3.12606 -0.00029 0.00000 -0.00257 -0.00257 3.12349 D6 -1.07700 -0.00009 0.00000 0.00035 0.00035 -1.07665 D7 -1.00374 0.00022 0.00000 0.00375 0.00375 -0.99999 D8 1.09802 0.00000 0.00000 0.00066 0.00067 1.09869 D9 -3.10503 0.00021 0.00000 0.00359 0.00359 -3.10144 D10 3.08596 0.00019 0.00000 0.00420 0.00420 3.09015 D11 -1.10112 0.00051 0.00000 0.00889 0.00889 -1.09223 D12 1.00942 0.00009 0.00000 0.00274 0.00274 1.01216 D13 -1.04178 0.00007 0.00000 0.00376 0.00376 -1.03802 D14 1.05434 0.00039 0.00000 0.00845 0.00845 1.06279 D15 -3.11831 -0.00003 0.00000 0.00230 0.00230 -3.11601 D16 0.97244 -0.00031 0.00000 -0.00119 -0.00119 0.97124 D17 3.06855 0.00001 0.00000 0.00349 0.00350 3.07205 D18 -1.10409 -0.00041 0.00000 -0.00266 -0.00266 -1.10675 D19 -3.06602 -0.00022 0.00000 -0.00211 -0.00211 -3.06813 D20 -0.98856 -0.00005 0.00000 0.00025 0.00025 -0.98831 D21 1.11573 0.00005 0.00000 0.00172 0.00172 1.11744 D22 1.06117 -0.00024 0.00000 -0.00331 -0.00331 1.05786 D23 3.13864 -0.00007 0.00000 -0.00095 -0.00095 3.13769 D24 -1.04027 0.00003 0.00000 0.00052 0.00052 -1.03975 D25 -0.98853 0.00003 0.00000 -0.00024 -0.00024 -0.98877 D26 1.08893 0.00020 0.00000 0.00212 0.00213 1.09106 D27 -3.08997 0.00030 0.00000 0.00359 0.00359 -3.08638 D28 -0.50210 -0.00175 0.00000 -0.06642 -0.06642 -0.56852 D29 1.62020 -0.00156 0.00000 -0.06279 -0.06279 1.55740 D30 -2.58849 -0.00150 0.00000 -0.06453 -0.06453 -2.65301 Item Value Threshold Converged? Maximum Force 0.070973 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.180291 0.001800 NO RMS Displacement 0.026037 0.001200 NO Predicted change in Energy=-7.284887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001492 0.003285 0.010175 2 6 0 -0.003456 -0.009563 1.543556 3 1 0 1.021563 -0.011398 1.931530 4 1 0 -0.523732 0.874486 1.937925 5 1 0 -0.519679 -0.893182 1.935609 6 6 0 -1.431068 0.062767 -0.543449 7 1 0 -1.405680 0.124077 -1.636493 8 1 0 -2.011779 -0.822903 -0.258990 9 1 0 -1.953685 0.950439 -0.167749 10 6 0 0.749077 -1.215846 -0.540023 11 1 0 0.811740 -1.158747 -1.631809 12 1 0 1.769404 -1.247780 -0.143528 13 1 0 0.238327 -2.147201 -0.270613 14 8 0 0.733951 1.149088 -0.479044 15 1 0 0.601717 1.873415 0.164839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533443 0.000000 3 H 2.175400 1.095989 0.000000 4 H 2.179696 1.098980 1.781227 0.000000 5 H 2.186909 1.095890 1.775665 1.767675 0.000000 6 C 1.536967 2.529604 3.485172 2.763940 2.808949 7 H 2.169387 3.478045 4.317482 3.757314 3.818341 8 H 2.192783 2.818519 3.828587 3.149896 2.654725 9 H 2.179788 2.766507 3.766193 2.546448 3.143156 10 C 1.532279 2.522445 2.762882 3.482780 2.800466 11 H 2.168624 3.473919 3.749376 4.319783 3.817025 12 H 2.171244 2.742712 2.528591 3.754322 3.112628 13 H 2.181633 2.814101 3.166157 3.819551 2.648500 14 O 1.445232 2.444821 2.690784 2.738414 3.401912 15 H 1.970172 2.410954 2.617249 2.325581 3.470910 6 7 8 9 10 6 C 0.000000 7 H 1.095056 0.000000 8 H 1.096610 1.778101 0.000000 9 H 1.096467 1.772115 1.776638 0.000000 10 C 2.527429 2.764167 2.802803 3.483719 0.000000 11 H 2.776115 2.561759 3.157480 3.773554 1.095073 12 H 3.481450 3.767240 3.806730 4.323673 1.095124 13 H 2.783034 3.118828 2.610914 3.796165 1.095842 14 O 2.423128 2.639765 3.387655 2.712887 2.365768 15 H 2.812887 3.214751 3.778905 2.737257 3.172078 11 12 13 14 15 11 H 0.000000 12 H 1.772013 0.000000 13 H 1.777273 1.780255 0.000000 14 O 2.580895 2.632434 3.339851 0.000000 15 H 3.530731 3.346706 4.060422 0.978121 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.004918 0.001471 0.013738 2 6 0 -1.246139 -0.635070 -0.603611 3 1 0 -1.357831 -1.671233 -0.264371 4 1 0 -2.148001 -0.075762 -0.317996 5 1 0 -1.196819 -0.636509 -1.698390 6 6 0 0.139818 1.472311 -0.411348 7 1 0 1.008009 1.923878 0.080059 8 1 0 0.265517 1.569917 -1.496349 9 1 0 -0.749154 2.042512 -0.116660 10 6 0 1.259852 -0.792881 -0.363127 11 1 0 2.136739 -0.374967 0.142444 12 1 0 1.156384 -1.838084 -0.053061 13 1 0 1.436416 -0.763140 -1.444242 14 8 0 -0.062111 -0.058423 1.456172 15 1 0 -1.005064 0.015784 1.705279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6669591 4.6461474 4.4730523 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.5652910180 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.48D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998953 0.010190 -0.022199 -0.038678 Ang= 5.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.669751804 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0096 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 0.000353927 -0.000105423 -0.002489436 2 6 0.000494042 0.000676213 0.000266127 3 1 -0.000104233 0.000160135 0.000046931 4 1 0.000253219 -0.000012491 0.000217370 5 1 0.000043885 0.000047296 -0.000363034 6 6 0.000453238 -0.000037344 -0.000189264 7 1 -0.000003334 -0.000035906 0.000174660 8 1 -0.000198869 0.000156866 0.000304779 9 1 -0.000263646 0.000075936 0.000167700 10 6 -0.000195889 -0.000041247 -0.000289708 11 1 -0.000079979 0.000063582 -0.000040047 12 1 -0.000121102 0.000097564 -0.000022083 13 1 -0.000024068 0.000089995 -0.000018807 14 8 -0.000344790 0.003600732 0.008852170 15 1 -0.000262401 -0.004735909 -0.006617357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008852170 RMS 0.001919658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007822912 RMS 0.001039696 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.55D-03 DEPred=-7.28D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6648D-01 Trust test= 1.17D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00322 0.00349 0.01082 0.04300 Eigenvalues --- 0.05415 0.05478 0.05529 0.05543 0.05606 Eigenvalues --- 0.05661 0.05893 0.06591 0.15915 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16106 0.16496 Eigenvalues --- 0.28757 0.29097 0.29281 0.33523 0.33798 Eigenvalues --- 0.33974 0.34065 0.34082 0.34088 0.34105 Eigenvalues --- 0.34210 0.34268 0.34513 0.39104 RFO step: Lambda=-1.34552215D-04 EMin= 2.72413410D-03 Quartic linear search produced a step of 0.10062. Iteration 1 RMS(Cart)= 0.01017242 RMS(Int)= 0.00031020 Iteration 2 RMS(Cart)= 0.00029477 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 0.00016 -0.00002 0.00063 0.00061 2.89840 R2 2.90445 -0.00015 -0.00007 -0.00048 -0.00054 2.90390 R3 2.89559 -0.00024 0.00014 -0.00110 -0.00096 2.89463 R4 2.73109 -0.00197 0.00000 -0.00556 -0.00557 2.72553 R5 2.07112 -0.00008 -0.00007 -0.00016 -0.00024 2.07088 R6 2.07677 -0.00006 0.00000 -0.00019 -0.00019 2.07658 R7 2.07093 -0.00018 0.00009 -0.00071 -0.00062 2.07031 R8 2.06936 -0.00018 -0.00045 0.00000 -0.00045 2.06890 R9 2.07229 0.00006 0.00004 0.00013 0.00017 2.07246 R10 2.07202 0.00025 0.00029 0.00042 0.00072 2.07274 R11 2.06939 0.00004 0.00046 -0.00045 0.00002 2.06940 R12 2.06948 -0.00013 -0.00021 -0.00014 -0.00035 2.06913 R13 2.07084 -0.00007 -0.00014 -0.00006 -0.00020 2.07064 R14 1.84838 -0.00782 -0.01897 0.00000 -0.01898 1.82940 A1 1.93639 0.00008 0.00014 -0.00023 -0.00010 1.93629 A2 1.93260 0.00040 -0.00015 0.00354 0.00339 1.93600 A3 1.92492 -0.00074 0.00042 -0.01015 -0.00973 1.91519 A4 1.93499 -0.00030 0.00008 0.00120 0.00127 1.93627 A5 1.89628 0.00035 -0.00010 0.00240 0.00229 1.89857 A6 1.83586 0.00020 -0.00040 0.00322 0.00283 1.83869 A7 1.92941 0.00010 -0.00002 0.00060 0.00057 1.92998 A8 1.93224 0.00044 -0.00027 0.00370 0.00343 1.93567 A9 1.94551 -0.00052 0.00022 -0.00406 -0.00384 1.94167 A10 1.89344 -0.00029 -0.00010 -0.00164 -0.00174 1.89170 A11 1.88868 0.00017 -0.00009 0.00087 0.00078 1.88946 A12 1.87259 0.00010 0.00026 0.00052 0.00078 1.87337 A13 1.91782 0.00004 0.00045 0.00017 0.00062 1.91844 A14 1.94861 0.00004 -0.00009 0.00017 0.00008 1.94869 A15 1.93068 0.00009 0.00001 0.00020 0.00021 1.93089 A16 1.89275 0.00007 0.00018 0.00088 0.00106 1.89381 A17 1.88361 0.00000 -0.00011 0.00075 0.00064 1.88425 A18 1.88869 -0.00024 -0.00044 -0.00217 -0.00262 1.88607 A19 1.92242 -0.00013 -0.00020 -0.00065 -0.00086 1.92156 A20 1.92598 -0.00008 0.00018 -0.00091 -0.00073 1.92525 A21 1.93964 -0.00003 -0.00022 0.00032 0.00010 1.93974 A22 1.88512 0.00010 0.00021 0.00004 0.00024 1.88536 A23 1.89241 0.00006 -0.00008 0.00062 0.00053 1.89294 A24 1.89700 0.00009 0.00014 0.00062 0.00076 1.89777 A25 1.87104 0.00128 0.00284 0.00408 0.00692 1.87796 D1 -3.10200 -0.00004 0.00014 -0.00385 -0.00371 -3.10571 D2 -1.00331 -0.00005 -0.00017 -0.00309 -0.00327 -1.00658 D3 1.07973 0.00002 0.00012 -0.00265 -0.00253 1.07720 D4 1.02480 0.00000 0.00005 -0.00775 -0.00770 1.01710 D5 3.12349 -0.00001 -0.00026 -0.00699 -0.00725 3.11623 D6 -1.07665 0.00006 0.00004 -0.00655 -0.00652 -1.08317 D7 -0.99999 -0.00004 0.00038 -0.00770 -0.00731 -1.00730 D8 1.09869 -0.00005 0.00007 -0.00694 -0.00686 1.09183 D9 -3.10144 0.00002 0.00036 -0.00650 -0.00613 -3.10757 D10 3.09015 -0.00030 0.00042 -0.00155 -0.00113 3.08903 D11 -1.09223 -0.00017 0.00089 -0.00021 0.00069 -1.09154 D12 1.01216 -0.00038 0.00028 -0.00271 -0.00244 1.00972 D13 -1.03802 0.00006 0.00038 0.00370 0.00407 -1.03394 D14 1.06279 0.00019 0.00085 0.00504 0.00588 1.06867 D15 -3.11601 -0.00003 0.00023 0.00253 0.00276 -3.11325 D16 0.97124 0.00033 -0.00012 0.00964 0.00952 0.98076 D17 3.07205 0.00047 0.00035 0.01097 0.01133 3.08338 D18 -1.10675 0.00025 -0.00027 0.00847 0.00821 -1.09854 D19 -3.06813 0.00023 -0.00021 0.00143 0.00122 -3.06691 D20 -0.98831 0.00022 0.00003 0.00050 0.00052 -0.98779 D21 1.11744 0.00026 0.00017 0.00088 0.00106 1.11850 D22 1.05786 0.00005 -0.00033 -0.00164 -0.00197 1.05589 D23 3.13769 0.00004 -0.00010 -0.00257 -0.00267 3.13502 D24 -1.03975 0.00009 0.00005 -0.00219 -0.00214 -1.04188 D25 -0.98877 -0.00033 -0.00002 -0.00692 -0.00694 -0.99570 D26 1.09106 -0.00034 0.00021 -0.00785 -0.00764 1.08342 D27 -3.08638 -0.00029 0.00036 -0.00746 -0.00710 -3.09348 D28 -0.56852 -0.00113 -0.00668 -0.04611 -0.05279 -0.62132 D29 1.55740 -0.00127 -0.00632 -0.05120 -0.05752 1.49988 D30 -2.65301 -0.00134 -0.00649 -0.04689 -0.05338 -2.70639 Item Value Threshold Converged? Maximum Force 0.007823 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.060206 0.001800 NO RMS Displacement 0.010124 0.001200 NO Predicted change in Energy=-2.812444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004254 0.000114 0.011276 2 6 0 -0.001826 -0.010066 1.544997 3 1 0 1.022544 -0.019503 1.934219 4 1 0 -0.514918 0.877332 1.940978 5 1 0 -0.524996 -0.890466 1.934160 6 6 0 -1.427435 0.064860 -0.543213 7 1 0 -1.401786 0.125337 -1.636056 8 1 0 -2.012489 -0.817499 -0.257022 9 1 0 -1.947597 0.954382 -0.167375 10 6 0 0.750609 -1.218232 -0.540919 11 1 0 0.812784 -1.158453 -1.632598 12 1 0 1.770850 -1.250589 -0.144749 13 1 0 0.239362 -2.149635 -0.273046 14 8 0 0.738979 1.146136 -0.465174 15 1 0 0.569857 1.877218 0.146455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533767 0.000000 3 H 2.176007 1.095864 0.000000 4 H 2.182384 1.098881 1.779930 0.000000 5 H 2.184198 1.095563 1.775798 1.767840 0.000000 6 C 1.536679 2.529545 3.485281 2.768393 2.804357 7 H 2.169409 3.478121 4.318011 3.761277 3.814061 8 H 2.192654 2.818153 3.827501 3.153788 2.649384 9 H 2.179970 2.765575 3.766549 2.550227 3.137468 10 C 1.531774 2.525246 2.763550 3.486081 2.803678 11 H 2.167561 3.475557 3.750119 4.321766 3.818800 12 H 2.170129 2.745272 2.529356 3.755401 3.118086 13 H 2.181178 2.818015 3.165890 3.825359 2.653584 14 O 1.442287 2.434417 2.682576 2.726551 3.391487 15 H 1.965121 2.417557 2.645482 2.323105 3.471983 6 7 8 9 10 6 C 0.000000 7 H 1.094816 0.000000 8 H 1.096700 1.778661 0.000000 9 H 1.096847 1.772639 1.775334 0.000000 10 C 2.527885 2.763568 2.806403 3.484265 0.000000 11 H 2.775218 2.559776 3.160796 3.772354 1.095081 12 H 3.481121 3.766004 3.809702 4.323107 1.094938 13 H 2.784814 3.118759 2.616425 3.798537 1.095737 14 O 2.422519 2.644971 3.386705 2.709824 2.365610 15 H 2.783785 3.183365 3.754039 2.699572 3.175999 11 12 13 14 15 11 H 0.000000 12 H 1.772025 0.000000 13 H 1.777536 1.780506 0.000000 14 O 2.584464 2.629015 3.338958 0.000000 15 H 3.526945 3.363088 4.062112 0.968078 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.007200 0.001215 0.013050 2 6 0 -1.192208 -0.717139 -0.617687 3 1 0 -1.235533 -1.760116 -0.284164 4 1 0 -2.134567 -0.224931 -0.339782 5 1 0 -1.129757 -0.708850 -1.711437 6 6 0 0.046771 1.478297 -0.408906 7 1 0 0.876578 1.987232 0.092120 8 1 0 0.175631 1.586217 -1.492649 9 1 0 -0.882757 1.986482 -0.124653 10 6 0 1.318209 -0.705626 -0.344666 11 1 0 2.156655 -0.228009 0.173111 12 1 0 1.281387 -1.754837 -0.033715 13 1 0 1.507745 -0.664630 -1.423108 14 8 0 -0.084271 -0.068687 1.450735 15 1 0 -1.021045 -0.009543 1.687653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6781103 4.6535818 4.4706022 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7112341234 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.47D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 0.000020 0.007203 -0.033622 Ang= 3.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.670026473 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0095 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 -0.000142226 0.001345098 -0.000588496 2 6 0.000247347 -0.000823206 0.000394041 3 1 -0.000057752 0.000108387 -0.000115148 4 1 0.000091320 -0.000020711 -0.000124856 5 1 -0.000061112 -0.000095404 0.000266396 6 6 0.000038049 -0.000186538 0.000103242 7 1 -0.000066397 -0.000012558 0.000008923 8 1 -0.000116259 0.000079180 0.000138138 9 1 -0.000119466 0.000021085 0.000019640 10 6 -0.000099778 0.000357700 -0.000295777 11 1 -0.000082364 0.000001346 -0.000029563 12 1 -0.000033603 0.000004448 0.000011139 13 1 -0.000025773 0.000169924 0.000007663 14 8 0.002236142 -0.002615004 0.000402707 15 1 -0.001808128 0.001666255 -0.000198050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615004 RMS 0.000693808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450816 RMS 0.000339661 Search for a local minimum. Step number 3 out of a maximum of 79 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= -2.75D-04 DEPred=-2.81D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0597D-01 Trust test= 9.77D-01 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00322 0.00348 0.00654 0.04326 Eigenvalues --- 0.05409 0.05498 0.05527 0.05532 0.05598 Eigenvalues --- 0.05670 0.06105 0.06596 0.15892 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16078 0.16261 0.16661 Eigenvalues --- 0.28764 0.28994 0.29223 0.33788 0.33968 Eigenvalues --- 0.34052 0.34079 0.34083 0.34100 0.34199 Eigenvalues --- 0.34243 0.34512 0.38201 0.56663 RFO step: Lambda=-8.27699194D-04 EMin= 2.72412111D-03 Quartic linear search produced a step of 0.90760. Iteration 1 RMS(Cart)= 0.03679948 RMS(Int)= 0.00491196 Iteration 2 RMS(Cart)= 0.00469091 RMS(Int)= 0.00006338 Iteration 3 RMS(Cart)= 0.00005871 RMS(Int)= 0.00000321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89840 0.00043 0.00056 0.00256 0.00312 2.90152 R2 2.90390 0.00014 -0.00049 0.00082 0.00033 2.90423 R3 2.89463 -0.00043 -0.00087 -0.00260 -0.00346 2.89117 R4 2.72553 -0.00060 -0.00505 -0.00300 -0.00805 2.71748 R5 2.07088 -0.00010 -0.00022 -0.00051 -0.00073 2.07015 R6 2.07658 -0.00010 -0.00017 -0.00054 -0.00071 2.07588 R7 2.07031 0.00020 -0.00056 0.00099 0.00043 2.07074 R8 2.06890 -0.00001 -0.00041 -0.00009 -0.00050 2.06840 R9 2.07246 0.00003 0.00015 0.00017 0.00033 2.07279 R10 2.07274 0.00008 0.00065 0.00045 0.00111 2.07385 R11 2.06940 0.00002 0.00001 0.00014 0.00015 2.06956 R12 2.06913 -0.00003 -0.00032 -0.00016 -0.00048 2.06865 R13 2.07064 -0.00013 -0.00018 -0.00068 -0.00086 2.06979 R14 1.82940 0.00145 -0.01723 0.00487 -0.01235 1.81705 A1 1.93629 -0.00010 -0.00009 0.00047 0.00038 1.93667 A2 1.93600 -0.00001 0.00308 -0.00200 0.00107 1.93707 A3 1.91519 0.00021 -0.00883 0.00342 -0.00541 1.90978 A4 1.93627 0.00001 0.00116 -0.00159 -0.00044 1.93583 A5 1.89857 0.00021 0.00207 0.00516 0.00722 1.90579 A6 1.83869 -0.00032 0.00257 -0.00550 -0.00294 1.83575 A7 1.92998 -0.00016 0.00052 -0.00208 -0.00156 1.92842 A8 1.93567 -0.00019 0.00311 -0.00228 0.00083 1.93650 A9 1.94167 0.00038 -0.00349 0.00470 0.00121 1.94289 A10 1.89170 0.00006 -0.00158 -0.00136 -0.00294 1.88877 A11 1.88946 -0.00004 0.00071 0.00079 0.00150 1.89096 A12 1.87337 -0.00005 0.00071 0.00023 0.00094 1.87430 A13 1.91844 0.00009 0.00057 0.00147 0.00203 1.92048 A14 1.94869 0.00004 0.00007 0.00024 0.00031 1.94900 A15 1.93089 0.00007 0.00019 0.00040 0.00058 1.93147 A16 1.89381 -0.00001 0.00097 0.00058 0.00155 1.89536 A17 1.88425 -0.00006 0.00058 -0.00022 0.00036 1.88461 A18 1.88607 -0.00013 -0.00238 -0.00254 -0.00492 1.88115 A19 1.92156 -0.00003 -0.00078 -0.00027 -0.00105 1.92051 A20 1.92525 0.00003 -0.00066 0.00042 -0.00024 1.92501 A21 1.93974 -0.00016 0.00009 -0.00201 -0.00193 1.93781 A22 1.88536 0.00005 0.00022 0.00114 0.00135 1.88672 A23 1.89294 0.00006 0.00048 0.00022 0.00070 1.89364 A24 1.89777 0.00007 0.00069 0.00060 0.00129 1.89906 A25 1.87796 0.00006 0.00628 0.00056 0.00684 1.88480 D1 -3.10571 -0.00004 -0.00337 -0.01003 -0.01340 -3.11911 D2 -1.00658 -0.00020 -0.00297 -0.01461 -0.01758 -1.02416 D3 1.07720 -0.00014 -0.00230 -0.01274 -0.01505 1.06216 D4 1.01710 0.00002 -0.00699 -0.00689 -0.01388 1.00323 D5 3.11623 -0.00014 -0.00658 -0.01147 -0.01805 3.09818 D6 -1.08317 -0.00007 -0.00592 -0.00960 -0.01552 -1.09869 D7 -1.00730 0.00030 -0.00664 -0.00106 -0.00769 -1.01499 D8 1.09183 0.00013 -0.00623 -0.00564 -0.01186 1.07996 D9 -3.10757 0.00020 -0.00556 -0.00378 -0.00933 -3.11691 D10 3.08903 0.00016 -0.00102 0.02110 0.02008 3.10910 D11 -1.09154 0.00022 0.00062 0.02298 0.02361 -1.06794 D12 1.00972 0.00013 -0.00221 0.02019 0.01798 1.02770 D13 -1.03394 0.00008 0.00370 0.01772 0.02142 -1.01253 D14 1.06867 0.00015 0.00534 0.01961 0.02495 1.09362 D15 -3.11325 0.00006 0.00251 0.01682 0.01932 -3.09393 D16 0.98076 -0.00018 0.00864 0.01321 0.02186 1.00262 D17 3.08338 -0.00011 0.01028 0.01510 0.02539 3.10877 D18 -1.09854 -0.00021 0.00745 0.01231 0.01976 -1.07878 D19 -3.06691 -0.00011 0.00111 -0.00941 -0.00830 -3.07521 D20 -0.98779 -0.00004 0.00047 -0.00791 -0.00744 -0.99522 D21 1.11850 -0.00005 0.00096 -0.00820 -0.00724 1.11126 D22 1.05589 0.00002 -0.00179 -0.00745 -0.00924 1.04665 D23 3.13502 0.00008 -0.00242 -0.00595 -0.00838 3.12664 D24 -1.04188 0.00007 -0.00194 -0.00624 -0.00818 -1.05006 D25 -0.99570 -0.00005 -0.00630 -0.00960 -0.01589 -1.01160 D26 1.08342 0.00001 -0.00693 -0.00810 -0.01503 1.06839 D27 -3.09348 0.00001 -0.00645 -0.00839 -0.01483 -3.10831 D28 -0.62132 -0.00123 -0.04792 -0.16763 -0.21554 -0.83685 D29 1.49988 -0.00109 -0.05221 -0.16168 -0.21390 1.28598 D30 -2.70639 -0.00115 -0.04844 -0.16392 -0.21238 -2.91876 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.208841 0.001800 NO RMS Displacement 0.038999 0.001200 NO Predicted change in Energy=-2.863682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014700 -0.003007 0.020356 2 6 0 0.001922 -0.025881 1.555549 3 1 0 1.024505 -0.058870 1.947096 4 1 0 -0.491081 0.869639 1.957676 5 1 0 -0.541519 -0.897842 1.936480 6 6 0 -1.414088 0.075566 -0.540274 7 1 0 -1.385844 0.124362 -1.633373 8 1 0 -2.013683 -0.793936 -0.244329 9 1 0 -1.924875 0.975217 -0.174101 10 6 0 0.755011 -1.219187 -0.539613 11 1 0 0.813680 -1.152921 -1.631193 12 1 0 1.775717 -1.256833 -0.145813 13 1 0 0.239954 -2.148915 -0.275101 14 8 0 0.764449 1.136615 -0.434684 15 1 0 0.459343 1.906929 0.053259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535416 0.000000 3 H 2.176040 1.095478 0.000000 4 H 2.184156 1.098506 1.777426 0.000000 5 H 2.186696 1.095788 1.776630 1.768328 0.000000 6 C 1.536852 2.531373 3.485945 2.778893 2.800573 7 H 2.170845 3.481047 4.320082 3.775139 3.808101 8 H 2.193163 2.809294 3.817492 3.151924 2.633247 9 H 2.180983 2.776046 3.777254 2.571261 3.142702 10 C 1.529941 2.526030 2.757296 3.486029 2.813413 11 H 2.165245 3.476276 3.747738 4.321242 3.824907 12 H 2.168150 2.748858 2.525807 3.752989 3.135984 13 H 2.177833 2.813399 3.149915 3.825098 2.658378 14 O 1.438028 2.427729 2.677627 2.714962 3.386294 15 H 1.961286 2.490353 2.787541 2.367716 3.523489 6 7 8 9 10 6 C 0.000000 7 H 1.094552 0.000000 8 H 1.096874 1.779578 0.000000 9 H 1.097432 1.773128 1.772772 0.000000 10 C 2.526139 2.754033 2.816682 3.482930 0.000000 11 H 2.768075 2.543495 3.169581 3.761885 1.095161 12 H 3.479331 3.757127 3.818839 4.321716 1.094685 13 H 2.784689 3.107397 2.629790 3.802222 1.095284 14 O 2.425490 2.661818 3.388404 2.706736 2.358157 15 H 2.686245 3.070340 3.674110 2.569878 3.195546 11 12 13 14 15 11 H 0.000000 12 H 1.772756 0.000000 13 H 1.777681 1.780756 0.000000 14 O 2.583803 2.614327 3.330957 0.000000 15 H 3.510786 3.432471 4.075024 0.961541 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.007433 0.000340 0.013325 2 6 0 -1.053037 -0.937032 -0.581857 3 1 0 -0.900564 -1.962450 -0.227821 4 1 0 -2.064247 -0.620454 -0.292116 5 1 0 -1.012135 -0.940586 -1.676876 6 6 0 -0.215604 1.448232 -0.451194 7 1 0 0.527623 2.107929 0.007563 8 1 0 -0.139251 1.540089 -1.541544 9 1 0 -1.211296 1.801279 -0.154021 10 6 0 1.418433 -0.474953 -0.338663 11 1 0 2.162213 0.164332 0.148663 12 1 0 1.571379 -1.501305 0.009970 13 1 0 1.586219 -0.440793 -1.420479 14 8 0 -0.060191 -0.051352 1.448832 15 1 0 -0.981767 0.043250 1.706336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6859744 4.6637741 4.4706611 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.8548383104 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.47D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996049 0.016250 -0.005872 -0.087103 Ang= 10.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.670593352 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0095 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 -0.001081661 0.001685106 0.001201873 2 6 -0.000018624 -0.001278101 0.000303641 3 1 -0.000032369 0.000208810 -0.000225684 4 1 -0.000078153 0.000046307 -0.000219962 5 1 -0.000077385 -0.000164269 0.000331442 6 6 -0.000118917 -0.000255695 0.000383533 7 1 -0.000117751 0.000003548 -0.000197214 8 1 0.000075985 0.000190939 -0.000115419 9 1 -0.000132069 0.000038453 0.000123246 10 6 0.000101496 0.000445109 -0.000692236 11 1 0.000061290 -0.000100741 0.000046164 12 1 0.000088499 -0.000148709 0.000037541 13 1 -0.000003373 0.000032322 0.000182780 14 8 0.005451469 -0.007094816 -0.005041420 15 1 -0.004118438 0.006391738 0.003881716 ------------------------------------------------------------------- Cartesian Forces: Max 0.007094816 RMS 0.002038344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008399372 RMS 0.001068451 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.67D-04 DEPred=-2.86D-04 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 8.4853D-01 1.1418D+00 Trust test= 1.98D+00 RLast= 3.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00278 0.00326 0.00357 0.04320 Eigenvalues --- 0.05406 0.05484 0.05535 0.05552 0.05579 Eigenvalues --- 0.05677 0.06114 0.06615 0.15943 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16047 0.16131 0.16356 0.16971 Eigenvalues --- 0.28765 0.29075 0.29309 0.33795 0.33970 Eigenvalues --- 0.34061 0.34081 0.34090 0.34102 0.34201 Eigenvalues --- 0.34242 0.34512 0.38479 0.87954 RFO step: Lambda=-2.34318875D-04 EMin= 2.41594212D-03 Quartic linear search produced a step of 0.43318. Iteration 1 RMS(Cart)= 0.02850190 RMS(Int)= 0.00245897 Iteration 2 RMS(Cart)= 0.00240084 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90152 0.00021 0.00135 0.00029 0.00164 2.90316 R2 2.90423 0.00020 0.00014 0.00019 0.00033 2.90456 R3 2.89117 0.00009 -0.00150 0.00080 -0.00070 2.89047 R4 2.71748 0.00050 -0.00349 -0.00073 -0.00422 2.71326 R5 2.07015 -0.00012 -0.00032 -0.00040 -0.00072 2.06943 R6 2.07588 0.00000 -0.00031 0.00007 -0.00023 2.07564 R7 2.07074 0.00028 0.00018 0.00029 0.00047 2.07121 R8 2.06840 0.00020 -0.00022 0.00033 0.00011 2.06852 R9 2.07279 -0.00022 0.00014 -0.00073 -0.00059 2.07220 R10 2.07385 0.00013 0.00048 0.00081 0.00129 2.07513 R11 2.06956 -0.00005 0.00007 -0.00009 -0.00003 2.06953 R12 2.06865 0.00011 -0.00021 0.00016 -0.00004 2.06861 R13 2.06979 0.00002 -0.00037 0.00015 -0.00023 2.06956 R14 1.81705 0.00840 -0.00535 0.00941 0.00406 1.82111 A1 1.93667 -0.00034 0.00016 -0.00087 -0.00071 1.93596 A2 1.93707 -0.00011 0.00047 0.00004 0.00050 1.93757 A3 1.90978 0.00063 -0.00234 0.00114 -0.00121 1.90857 A4 1.93583 0.00030 -0.00019 0.00083 0.00064 1.93647 A5 1.90579 0.00014 0.00313 0.00270 0.00583 1.91162 A6 1.83575 -0.00062 -0.00127 -0.00388 -0.00516 1.83059 A7 1.92842 -0.00029 -0.00068 -0.00135 -0.00203 1.92639 A8 1.93650 -0.00040 0.00036 -0.00089 -0.00053 1.93597 A9 1.94289 0.00051 0.00053 0.00081 0.00134 1.94422 A10 1.88877 0.00020 -0.00127 -0.00101 -0.00229 1.88648 A11 1.89096 0.00002 0.00065 0.00168 0.00233 1.89329 A12 1.87430 -0.00002 0.00041 0.00083 0.00123 1.87554 A13 1.92048 0.00017 0.00088 0.00167 0.00255 1.92302 A14 1.94900 0.00004 0.00014 -0.00013 0.00000 1.94900 A15 1.93147 0.00002 0.00025 0.00008 0.00033 1.93180 A16 1.89536 -0.00011 0.00067 -0.00020 0.00047 1.89583 A17 1.88461 -0.00004 0.00015 0.00074 0.00089 1.88549 A18 1.88115 -0.00008 -0.00213 -0.00221 -0.00434 1.87681 A19 1.92051 0.00022 -0.00045 0.00172 0.00126 1.92178 A20 1.92501 0.00014 -0.00010 0.00039 0.00028 1.92529 A21 1.93781 -0.00023 -0.00083 -0.00147 -0.00231 1.93550 A22 1.88672 -0.00011 0.00059 -0.00010 0.00049 1.88720 A23 1.89364 0.00004 0.00030 0.00082 0.00112 1.89476 A24 1.89906 -0.00007 0.00056 -0.00134 -0.00078 1.89828 A25 1.88480 -0.00173 0.00296 -0.00778 -0.00482 1.87998 D1 -3.11911 0.00008 -0.00580 0.02085 0.01505 -3.10406 D2 -1.02416 -0.00013 -0.00761 0.01812 0.01051 -1.01365 D3 1.06216 -0.00008 -0.00652 0.01911 0.01259 1.07475 D4 1.00323 0.00002 -0.00601 0.02038 0.01437 1.01760 D5 3.09818 -0.00019 -0.00782 0.01765 0.00983 3.10801 D6 -1.09869 -0.00015 -0.00672 0.01864 0.01191 -1.08677 D7 -1.01499 0.00046 -0.00333 0.02440 0.02107 -0.99392 D8 1.07996 0.00025 -0.00514 0.02167 0.01653 1.09649 D9 -3.11691 0.00029 -0.00404 0.02266 0.01861 -3.09830 D10 3.10910 0.00027 0.00870 -0.01338 -0.00468 3.10443 D11 -1.06794 0.00027 0.01023 -0.01258 -0.00235 -1.07029 D12 1.02770 0.00021 0.00779 -0.01541 -0.00762 1.02009 D13 -1.01253 0.00010 0.00928 -0.01336 -0.00408 -1.01661 D14 1.09362 0.00010 0.01081 -0.01256 -0.00176 1.09186 D15 -3.09393 0.00004 0.00837 -0.01539 -0.00702 -3.10095 D16 1.00262 -0.00039 0.00947 -0.01600 -0.00653 0.99609 D17 3.10877 -0.00040 0.01100 -0.01521 -0.00421 3.10456 D18 -1.07878 -0.00046 0.00856 -0.01803 -0.00947 -1.08825 D19 -3.07521 -0.00024 -0.00360 -0.00232 -0.00591 -3.08113 D20 -0.99522 -0.00015 -0.00322 -0.00112 -0.00434 -0.99957 D21 1.11126 -0.00029 -0.00314 -0.00351 -0.00665 1.10461 D22 1.04665 0.00006 -0.00400 -0.00182 -0.00582 1.04083 D23 3.12664 0.00015 -0.00363 -0.00062 -0.00425 3.12239 D24 -1.05006 0.00002 -0.00354 -0.00301 -0.00656 -1.05662 D25 -1.01160 0.00009 -0.00688 -0.00320 -0.01008 -1.02168 D26 1.06839 0.00019 -0.00651 -0.00200 -0.00851 1.05988 D27 -3.10831 0.00005 -0.00642 -0.00439 -0.01082 -3.11913 D28 -0.83685 -0.00077 -0.09337 -0.06964 -0.16300 -0.99985 D29 1.28598 -0.00071 -0.09265 -0.06831 -0.16096 1.12503 D30 -2.91876 -0.00062 -0.09200 -0.06811 -0.16012 -3.07888 Item Value Threshold Converged? Maximum Force 0.008399 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.161361 0.001800 NO RMS Displacement 0.028679 0.001200 NO Predicted change in Energy=-2.553693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022018 -0.004522 0.028091 2 6 0 0.003140 -0.036640 1.563924 3 1 0 1.024795 -0.063582 1.957287 4 1 0 -0.494763 0.854767 1.968803 5 1 0 -0.536704 -0.913711 1.938908 6 6 0 -1.404582 0.087312 -0.536563 7 1 0 -1.375126 0.147510 -1.629121 8 1 0 -2.010178 -0.780742 -0.249885 9 1 0 -1.913636 0.984613 -0.160311 10 6 0 0.756639 -1.221320 -0.536996 11 1 0 0.815060 -1.152508 -1.628416 12 1 0 1.777128 -1.265653 -0.143394 13 1 0 0.236836 -2.148543 -0.273470 14 8 0 0.787223 1.126771 -0.414793 15 1 0 0.390342 1.917184 -0.032129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536285 0.000000 3 H 2.175051 1.095097 0.000000 4 H 2.184446 1.098382 1.775543 0.000000 5 H 2.188611 1.096037 1.778014 1.769228 0.000000 6 C 1.537028 2.531618 3.484814 2.773737 2.807706 7 H 2.172896 3.482680 4.320475 3.770982 3.815753 8 H 2.193082 2.810167 3.820600 3.145465 2.641897 9 H 2.181890 2.773080 3.770585 2.561872 3.147426 10 C 1.529571 2.526873 2.762917 3.486427 2.810242 11 H 2.165825 3.477845 3.753267 4.322588 3.822314 12 H 2.168009 2.751806 2.534529 3.757531 3.132676 13 H 2.175755 2.809050 3.153446 3.818756 2.649112 14 O 1.435796 2.425620 2.664610 2.720111 3.384709 15 H 1.957612 2.552399 2.878149 2.432256 3.571886 6 7 8 9 10 6 C 0.000000 7 H 1.094611 0.000000 8 H 1.096562 1.779672 0.000000 9 H 1.098113 1.774299 1.770260 0.000000 10 C 2.526538 2.758778 2.816348 3.484021 0.000000 11 H 2.766967 2.546952 3.165521 3.764094 1.095146 12 H 3.479709 3.760468 3.819707 4.322698 1.094662 13 H 2.786130 3.115778 2.630685 3.801842 1.095164 14 O 2.428850 2.666327 3.389875 2.716544 2.351468 15 H 2.612401 2.966312 3.617833 2.488863 3.199886 11 12 13 14 15 11 H 0.000000 12 H 1.773038 0.000000 13 H 1.778288 1.780145 0.000000 14 O 2.582396 2.603317 3.324242 0.000000 15 H 3.485904 3.473615 4.075776 0.963690 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.006789 0.000391 0.013525 2 6 0 -0.829476 -1.164003 -0.538760 3 1 0 -0.457004 -2.118220 -0.151497 4 1 0 -1.883009 -1.064457 -0.244480 5 1 0 -0.795560 -1.196525 -1.633789 6 6 0 -0.538404 1.350137 -0.479838 7 1 0 0.042360 2.172084 -0.049386 8 1 0 -0.498287 1.427888 -1.572904 9 1 0 -1.586071 1.479259 -0.177229 10 6 0 1.482523 -0.161035 -0.354901 11 1 0 2.073557 0.642473 0.097206 12 1 0 1.864974 -1.116477 0.018122 13 1 0 1.620070 -0.126341 -1.440839 14 8 0 -0.020824 -0.032711 1.448674 15 1 0 -0.943026 0.009061 1.725256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6914488 4.6676585 4.4683917 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.8932206397 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.47D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993750 0.014147 -0.009167 -0.110352 Ang= 12.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.670872091 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0095 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 -0.000964078 0.000653566 0.001306198 2 6 -0.000349199 -0.000973223 0.000223053 3 1 0.000061431 0.000008113 -0.000219123 4 1 -0.000034272 0.000041151 -0.000273181 5 1 -0.000042540 -0.000096144 0.000305379 6 6 -0.000032011 0.000056903 0.000423005 7 1 -0.000055467 -0.000081807 -0.000230069 8 1 0.000210961 -0.000022289 -0.000130966 9 1 0.000017937 0.000033205 -0.000016616 10 6 -0.000219443 -0.000179669 -0.000470886 11 1 -0.000018392 -0.000030556 0.000093683 12 1 0.000109220 -0.000109638 0.000061889 13 1 0.000154693 -0.000153885 0.000153026 14 8 0.004488532 -0.004313938 -0.003822056 15 1 -0.003327372 0.005168212 0.002596665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168212 RMS 0.001513096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006644229 RMS 0.000852868 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.79D-04 DEPred=-2.55D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.4270D+00 8.5427D-01 Trust test= 1.09D+00 RLast= 2.85D-01 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00284 0.00323 0.00386 0.04326 Eigenvalues --- 0.05422 0.05475 0.05541 0.05562 0.05563 Eigenvalues --- 0.05671 0.06125 0.06627 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16041 0.16183 0.16336 0.16888 Eigenvalues --- 0.28796 0.29080 0.29328 0.33795 0.33970 Eigenvalues --- 0.34066 0.34081 0.34085 0.34102 0.34201 Eigenvalues --- 0.34239 0.34513 0.39046 0.64015 RFO step: Lambda=-8.75743496D-05 EMin= 2.72933128D-03 Quartic linear search produced a step of 0.34550. Iteration 1 RMS(Cart)= 0.01127528 RMS(Int)= 0.00031117 Iteration 2 RMS(Cart)= 0.00029807 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90316 0.00006 0.00057 -0.00032 0.00024 2.90340 R2 2.90456 -0.00015 0.00012 -0.00121 -0.00109 2.90347 R3 2.89047 0.00045 -0.00024 0.00226 0.00202 2.89249 R4 2.71326 0.00167 -0.00146 0.00489 0.00343 2.71669 R5 2.06943 -0.00003 -0.00025 0.00007 -0.00018 2.06925 R6 2.07564 -0.00005 -0.00008 -0.00013 -0.00021 2.07543 R7 2.07121 0.00021 0.00016 0.00024 0.00040 2.07161 R8 2.06852 0.00023 0.00004 0.00055 0.00059 2.06910 R9 2.07220 -0.00013 -0.00020 -0.00028 -0.00049 2.07171 R10 2.07513 0.00001 0.00044 -0.00001 0.00043 2.07556 R11 2.06953 -0.00010 -0.00001 -0.00027 -0.00028 2.06925 R12 2.06861 0.00013 -0.00001 0.00034 0.00033 2.06894 R13 2.06956 0.00009 -0.00008 0.00040 0.00033 2.06989 R14 1.82111 0.00664 0.00140 0.00900 0.01040 1.83151 A1 1.93596 -0.00008 -0.00024 -0.00073 -0.00097 1.93499 A2 1.93757 -0.00024 0.00017 -0.00164 -0.00147 1.93610 A3 1.90857 0.00048 -0.00042 0.00372 0.00330 1.91187 A4 1.93647 0.00009 0.00022 -0.00207 -0.00185 1.93462 A5 1.91162 -0.00012 0.00201 -0.00141 0.00060 1.91222 A6 1.83059 -0.00012 -0.00178 0.00238 0.00060 1.83119 A7 1.92639 -0.00033 -0.00070 -0.00186 -0.00257 1.92382 A8 1.93597 -0.00042 -0.00018 -0.00189 -0.00208 1.93389 A9 1.94422 0.00050 0.00046 0.00208 0.00254 1.94677 A10 1.88648 0.00028 -0.00079 0.00089 0.00009 1.88657 A11 1.89329 -0.00002 0.00080 0.00008 0.00088 1.89417 A12 1.87554 0.00000 0.00043 0.00079 0.00122 1.87675 A13 1.92302 0.00008 0.00088 -0.00009 0.00079 1.92381 A14 1.94900 -0.00018 0.00000 -0.00192 -0.00192 1.94708 A15 1.93180 0.00004 0.00011 0.00084 0.00096 1.93276 A16 1.89583 -0.00005 0.00016 -0.00113 -0.00096 1.89486 A17 1.88549 -0.00001 0.00031 0.00064 0.00094 1.88644 A18 1.87681 0.00012 -0.00150 0.00173 0.00023 1.87704 A19 1.92178 0.00002 0.00044 -0.00023 0.00021 1.92199 A20 1.92529 0.00004 0.00010 -0.00043 -0.00033 1.92496 A21 1.93550 0.00014 -0.00080 0.00206 0.00126 1.93676 A22 1.88720 -0.00002 0.00017 -0.00003 0.00014 1.88734 A23 1.89476 -0.00001 0.00039 0.00045 0.00083 1.89559 A24 1.89828 -0.00018 -0.00027 -0.00188 -0.00215 1.89613 A25 1.87998 -0.00101 -0.00167 -0.00244 -0.00411 1.87587 D1 -3.10406 0.00001 0.00520 -0.00498 0.00022 -3.10384 D2 -1.01365 -0.00013 0.00363 -0.00630 -0.00267 -1.01632 D3 1.07475 -0.00007 0.00435 -0.00519 -0.00084 1.07391 D4 1.01760 0.00012 0.00497 -0.00061 0.00436 1.02195 D5 3.10801 -0.00002 0.00340 -0.00193 0.00146 3.10947 D6 -1.08677 0.00004 0.00412 -0.00082 0.00329 -1.08348 D7 -0.99392 0.00012 0.00728 -0.00476 0.00252 -0.99140 D8 1.09649 -0.00002 0.00571 -0.00608 -0.00037 1.09612 D9 -3.09830 0.00004 0.00643 -0.00497 0.00146 -3.09684 D10 3.10443 0.00031 -0.00162 0.00511 0.00349 3.10792 D11 -1.07029 0.00018 -0.00081 0.00235 0.00154 -1.06875 D12 1.02009 0.00025 -0.00263 0.00384 0.00120 1.02129 D13 -1.01661 0.00001 -0.00141 0.00099 -0.00042 -1.01703 D14 1.09186 -0.00012 -0.00061 -0.00177 -0.00238 1.08948 D15 -3.10095 -0.00005 -0.00243 -0.00028 -0.00271 -3.10366 D16 0.99609 -0.00016 -0.00226 0.00186 -0.00040 0.99569 D17 3.10456 -0.00029 -0.00145 -0.00090 -0.00235 3.10220 D18 -1.08825 -0.00023 -0.00327 0.00058 -0.00269 -1.09094 D19 -3.08113 -0.00021 -0.00204 -0.01173 -0.01377 -3.09489 D20 -0.99957 -0.00019 -0.00150 -0.01217 -0.01367 -1.01324 D21 1.10461 -0.00030 -0.00230 -0.01347 -0.01577 1.08884 D22 1.04083 0.00000 -0.00201 -0.00812 -0.01013 1.03069 D23 3.12239 0.00002 -0.00147 -0.00857 -0.01004 3.11235 D24 -1.05662 -0.00009 -0.00227 -0.00987 -0.01213 -1.06875 D25 -1.02168 0.00017 -0.00348 -0.00677 -0.01026 -1.03193 D26 1.05988 0.00019 -0.00294 -0.00722 -0.01016 1.04972 D27 -3.11913 0.00009 -0.00374 -0.00852 -0.01225 -3.13138 D28 -0.99985 -0.00028 -0.05632 0.00004 -0.05628 -1.05613 D29 1.12503 -0.00016 -0.05561 0.00061 -0.05500 1.07003 D30 -3.07888 -0.00018 -0.05532 -0.00121 -0.05654 -3.13542 Item Value Threshold Converged? Maximum Force 0.006644 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.058183 0.001800 NO RMS Displacement 0.011306 0.001200 NO Predicted change in Energy=-7.186770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025308 -0.003056 0.031636 2 6 0 0.001793 -0.042659 1.567358 3 1 0 1.023173 -0.072018 1.960997 4 1 0 -0.494559 0.849129 1.972997 5 1 0 -0.540167 -0.920057 1.939131 6 6 0 -1.399539 0.092576 -0.535233 7 1 0 -1.368835 0.154621 -1.627964 8 1 0 -2.005028 -0.776288 -0.251789 9 1 0 -1.909243 0.988964 -0.157023 10 6 0 0.756515 -1.222233 -0.535642 11 1 0 0.807054 -1.156813 -1.627516 12 1 0 1.779933 -1.265003 -0.149054 13 1 0 0.240817 -2.149769 -0.264546 14 8 0 0.795411 1.128293 -0.408500 15 1 0 0.365559 1.925249 -0.062918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536413 0.000000 3 H 2.173229 1.095002 0.000000 4 H 2.182971 1.098269 1.775434 0.000000 5 H 2.190706 1.096250 1.778674 1.770099 0.000000 6 C 1.536449 2.530397 3.482498 2.771746 2.808278 7 H 2.173193 3.482474 4.318994 3.770095 3.816516 8 H 2.191000 2.806215 3.816074 3.142161 2.639435 9 H 2.182244 2.773048 3.769716 2.560834 3.148427 10 C 1.530640 2.526581 2.761758 3.485541 2.810195 11 H 2.166810 3.478075 3.755118 4.322232 3.819951 12 H 2.168839 2.757168 2.539333 3.761112 3.140441 13 H 2.177738 2.802306 3.143592 3.813236 2.641651 14 O 1.437612 2.430015 2.665922 2.722770 3.389820 15 H 1.960376 2.581238 2.918521 2.458208 3.595039 6 7 8 9 10 6 C 0.000000 7 H 1.094922 0.000000 8 H 1.096304 1.779098 0.000000 9 H 1.098341 1.775342 1.770387 0.000000 10 C 2.525330 2.757899 2.811683 3.484109 0.000000 11 H 2.760997 2.540541 3.153605 3.760981 1.094999 12 H 3.478677 3.757292 3.817765 4.323245 1.094835 13 H 2.791442 3.124116 2.632571 3.806043 1.095336 14 O 2.430345 2.668162 3.390346 2.719891 2.354284 15 H 2.587922 2.931316 3.599119 2.461749 3.206705 11 12 13 14 15 11 H 0.000000 12 H 1.773147 0.000000 13 H 1.778841 1.779053 0.000000 14 O 2.589950 2.600858 3.327760 0.000000 15 H 3.484535 3.490785 4.081909 0.969194 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.005932 -0.000423 0.014654 2 6 0 -0.741882 -1.232755 -0.517037 3 1 0 -0.302466 -2.148200 -0.107278 4 1 0 -1.800367 -1.202455 -0.225687 5 1 0 -0.701999 -1.286704 -1.611232 6 6 0 -0.632582 1.295268 -0.508949 7 1 0 -0.113293 2.166636 -0.096748 8 1 0 -0.592703 1.350456 -1.603137 9 1 0 -1.688450 1.355899 -0.212604 10 6 0 1.491003 -0.062189 -0.350873 11 1 0 2.019704 0.797203 0.074501 12 1 0 1.943537 -0.974162 0.051845 13 1 0 1.627865 -0.053861 -1.437593 14 8 0 -0.021928 -0.004112 1.451992 15 1 0 -0.951231 0.028675 1.725228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6854486 4.6595890 4.4712396 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7966222694 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.48D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 0.011503 0.000966 -0.035758 Ang= 4.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11361312. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.670953274 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0095 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 -0.000720024 -0.000063015 0.000582804 2 6 0.000102413 -0.000158973 0.000033221 3 1 -0.000004132 0.000012512 0.000019481 4 1 -0.000022111 0.000031713 -0.000063237 5 1 0.000000721 -0.000003102 0.000036401 6 6 -0.000037662 0.000143517 0.000051352 7 1 -0.000031280 -0.000021415 -0.000058363 8 1 0.000012332 -0.000015867 -0.000056007 9 1 0.000021025 -0.000058123 -0.000033310 10 6 0.000001168 0.000223190 -0.000224105 11 1 0.000056400 -0.000093599 0.000020341 12 1 0.000064186 -0.000005639 0.000010852 13 1 0.000022243 0.000099687 0.000074273 14 8 0.001408347 -0.001056008 -0.001014336 15 1 -0.000873627 0.000965122 0.000620631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408347 RMS 0.000402333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410079 RMS 0.000200785 Search for a local minimum. Step number 6 out of a maximum of 79 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 4 5 6 DE= -8.12D-05 DEPred=-7.19D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4367D+00 3.1476D-01 Trust test= 1.13D+00 RLast= 1.05D-01 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00307 0.00323 0.00431 0.04432 Eigenvalues --- 0.05430 0.05465 0.05518 0.05553 0.05580 Eigenvalues --- 0.05669 0.06079 0.06624 0.15791 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16018 0.16030 0.16147 0.16315 0.16758 Eigenvalues --- 0.28810 0.29078 0.29384 0.33795 0.33964 Eigenvalues --- 0.34072 0.34081 0.34091 0.34100 0.34202 Eigenvalues --- 0.34251 0.34513 0.38495 0.53030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.89478375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21172 -0.21172 Iteration 1 RMS(Cart)= 0.00315750 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90340 0.00003 0.00005 0.00004 0.00009 2.90349 R2 2.90347 0.00007 -0.00023 0.00034 0.00011 2.90358 R3 2.89249 -0.00007 0.00043 -0.00049 -0.00006 2.89243 R4 2.71669 0.00033 0.00073 0.00030 0.00102 2.71772 R5 2.06925 0.00000 -0.00004 0.00003 -0.00001 2.06925 R6 2.07543 0.00001 -0.00005 0.00006 0.00001 2.07544 R7 2.07161 0.00002 0.00009 -0.00007 0.00001 2.07163 R8 2.06910 0.00005 0.00012 0.00007 0.00019 2.06929 R9 2.07171 -0.00001 -0.00010 0.00005 -0.00005 2.07166 R10 2.07556 -0.00007 0.00009 -0.00024 -0.00015 2.07541 R11 2.06925 -0.00002 -0.00006 -0.00001 -0.00007 2.06918 R12 2.06894 0.00007 0.00007 0.00016 0.00023 2.06917 R13 2.06989 -0.00008 0.00007 -0.00033 -0.00026 2.06962 R14 1.83151 0.00141 0.00220 0.00060 0.00280 1.83431 A1 1.93499 -0.00001 -0.00021 0.00135 0.00115 1.93613 A2 1.93610 -0.00001 -0.00031 0.00038 0.00006 1.93616 A3 1.91187 0.00011 0.00070 -0.00026 0.00044 1.91231 A4 1.93462 0.00008 -0.00039 0.00084 0.00045 1.93507 A5 1.91222 0.00003 0.00013 0.00031 0.00044 1.91266 A6 1.83119 -0.00020 0.00013 -0.00285 -0.00272 1.82847 A7 1.92382 0.00004 -0.00054 0.00079 0.00025 1.92407 A8 1.93389 -0.00011 -0.00044 -0.00038 -0.00082 1.93307 A9 1.94677 0.00006 0.00054 -0.00031 0.00023 1.94700 A10 1.88657 0.00003 0.00002 -0.00005 -0.00003 1.88653 A11 1.89417 -0.00003 0.00019 -0.00006 0.00013 1.89429 A12 1.87675 0.00002 0.00026 0.00000 0.00026 1.87701 A13 1.92381 0.00003 0.00017 0.00013 0.00029 1.92411 A14 1.94708 0.00000 -0.00041 0.00011 -0.00030 1.94678 A15 1.93276 0.00003 0.00020 0.00023 0.00043 1.93319 A16 1.89486 -0.00005 -0.00020 -0.00042 -0.00062 1.89424 A17 1.88644 -0.00002 0.00020 -0.00004 0.00016 1.88660 A18 1.87704 0.00000 0.00005 -0.00003 0.00002 1.87706 A19 1.92199 0.00018 0.00004 0.00148 0.00153 1.92351 A20 1.92496 -0.00001 -0.00007 -0.00025 -0.00033 1.92463 A21 1.93676 -0.00013 0.00027 -0.00112 -0.00085 1.93591 A22 1.88734 -0.00007 0.00003 -0.00029 -0.00027 1.88708 A23 1.89559 0.00000 0.00018 0.00023 0.00041 1.89600 A24 1.89613 0.00002 -0.00046 -0.00003 -0.00049 1.89564 A25 1.87587 -0.00063 -0.00087 -0.00331 -0.00418 1.87169 D1 -3.10384 0.00002 0.00005 0.00233 0.00237 -3.10147 D2 -1.01632 0.00000 -0.00057 0.00253 0.00197 -1.01435 D3 1.07391 -0.00001 -0.00018 0.00207 0.00189 1.07580 D4 1.02195 -0.00007 0.00092 0.00002 0.00094 1.02289 D5 3.10947 -0.00008 0.00031 0.00022 0.00053 3.11001 D6 -1.08348 -0.00010 0.00070 -0.00024 0.00046 -1.08302 D7 -0.99140 0.00012 0.00053 0.00342 0.00395 -0.98745 D8 1.09612 0.00010 -0.00008 0.00362 0.00354 1.09966 D9 -3.09684 0.00009 0.00031 0.00316 0.00347 -3.09337 D10 3.10792 0.00004 0.00074 -0.00323 -0.00249 3.10543 D11 -1.06875 0.00001 0.00033 -0.00360 -0.00327 -1.07203 D12 1.02129 0.00003 0.00026 -0.00341 -0.00316 1.01813 D13 -1.01703 0.00008 -0.00009 -0.00119 -0.00128 -1.01830 D14 1.08948 0.00004 -0.00050 -0.00156 -0.00206 1.08743 D15 -3.10366 0.00006 -0.00057 -0.00137 -0.00194 -3.10560 D16 0.99569 -0.00010 -0.00008 -0.00398 -0.00406 0.99162 D17 3.10220 -0.00014 -0.00050 -0.00435 -0.00485 3.09735 D18 -1.09094 -0.00012 -0.00057 -0.00416 -0.00473 -1.09567 D19 -3.09489 0.00000 -0.00291 -0.00184 -0.00475 -3.09964 D20 -1.01324 0.00002 -0.00290 -0.00143 -0.00432 -1.01756 D21 1.08884 -0.00004 -0.00334 -0.00237 -0.00571 1.08313 D22 1.03069 -0.00003 -0.00215 -0.00444 -0.00659 1.02411 D23 3.11235 -0.00001 -0.00213 -0.00403 -0.00616 3.10619 D24 -1.06875 -0.00007 -0.00257 -0.00498 -0.00755 -1.07630 D25 -1.03193 0.00000 -0.00217 -0.00360 -0.00577 -1.03770 D26 1.04972 0.00003 -0.00215 -0.00319 -0.00534 1.04438 D27 -3.13138 -0.00003 -0.00259 -0.00413 -0.00673 -3.13811 D28 -1.05613 -0.00006 -0.01191 0.00082 -0.01110 -1.06723 D29 1.07003 0.00001 -0.01164 0.00252 -0.00912 1.06091 D30 -3.13542 0.00001 -0.01197 0.00209 -0.00988 3.13788 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.009678 0.001800 NO RMS Displacement 0.003161 0.001200 NO Predicted change in Energy=-5.891248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025019 -0.003370 0.032680 2 6 0 0.001661 -0.043782 1.568432 3 1 0 1.023002 -0.072177 1.962234 4 1 0 -0.495460 0.847738 1.973738 5 1 0 -0.539642 -0.921667 1.940035 6 6 0 -1.399187 0.094331 -0.535601 7 1 0 -1.367505 0.159433 -1.628227 8 1 0 -2.004792 -0.775594 -0.255794 9 1 0 -1.909617 0.989293 -0.155232 10 6 0 0.756392 -1.222040 -0.535385 11 1 0 0.803353 -1.159826 -1.627567 12 1 0 1.781314 -1.262088 -0.152164 13 1 0 0.243548 -2.149572 -0.259463 14 8 0 0.798393 1.126336 -0.407712 15 1 0 0.361713 1.923922 -0.068039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536461 0.000000 3 H 2.173449 1.094999 0.000000 4 H 2.182428 1.098276 1.775415 0.000000 5 H 2.190917 1.096257 1.778758 1.770277 0.000000 6 C 1.536506 2.531482 3.483375 2.771484 2.810666 7 H 2.173532 3.483466 4.319673 3.769401 3.819245 8 H 2.190817 2.808772 3.818635 3.143899 2.643798 9 H 2.182546 2.773309 3.769699 2.559764 3.149403 10 C 1.530607 2.526648 2.762492 3.485227 2.810273 11 H 2.167859 3.478890 3.757379 4.322803 3.819443 12 H 2.168665 2.758964 2.541968 3.762249 3.143250 13 H 2.176989 2.798939 3.139913 3.810142 2.637979 14 O 1.438154 2.430864 2.665244 2.724514 3.390659 15 H 1.959071 2.584479 2.922964 2.462067 3.597524 6 7 8 9 10 6 C 0.000000 7 H 1.095023 0.000000 8 H 1.096275 1.778759 0.000000 9 H 1.098261 1.775463 1.770310 0.000000 10 C 2.525737 2.759295 2.810982 3.484553 0.000000 11 H 2.759797 2.540289 3.148821 3.761209 1.094961 12 H 3.478862 3.756933 3.818640 4.323389 1.094955 13 H 2.794625 3.130576 2.634930 3.807815 1.095197 14 O 2.431203 2.667522 3.390909 2.723205 2.352218 15 H 2.582012 2.921952 3.594855 2.457656 3.204880 11 12 13 14 15 11 H 0.000000 12 H 1.773043 0.000000 13 H 1.778956 1.778726 0.000000 14 O 2.591256 2.595381 3.325868 0.000000 15 H 3.483773 3.488982 4.079700 0.970675 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.005259 -0.000352 0.013958 2 6 0 -0.715650 -1.252140 -0.509522 3 1 0 -0.253203 -2.155462 -0.098213 4 1 0 -1.773069 -1.244984 -0.212832 5 1 0 -0.679801 -1.309564 -1.603686 6 6 0 -0.666752 1.278870 -0.508386 7 1 0 -0.167220 2.163355 -0.099450 8 1 0 -0.631949 1.333800 -1.602731 9 1 0 -1.722679 1.314280 -0.208484 10 6 0 1.489477 -0.027922 -0.358994 11 1 0 2.000061 0.847363 0.055877 12 1 0 1.966458 -0.925345 0.048497 13 1 0 1.619525 -0.026089 -1.446441 14 8 0 -0.011338 -0.000975 1.452017 15 1 0 -0.941427 0.019713 1.728993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6851679 4.6606432 4.4688511 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7798690504 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.48D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.001560 -0.003021 -0.011831 Ang= 1.41 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.670958546 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0095 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 -0.000056612 -0.000282774 0.000006298 2 6 -0.000000858 0.000024255 -0.000060365 3 1 -0.000015345 -0.000012464 -0.000040064 4 1 -0.000002928 0.000003168 -0.000001487 5 1 -0.000027614 0.000003487 0.000014419 6 6 0.000067309 0.000046231 0.000029796 7 1 0.000026850 -0.000007003 0.000028526 8 1 -0.000013492 0.000003917 0.000007063 9 1 -0.000001592 -0.000001810 0.000006990 10 6 -0.000057077 -0.000082050 0.000045054 11 1 0.000000994 -0.000025456 0.000027274 12 1 -0.000013106 0.000030296 -0.000001394 13 1 0.000008142 -0.000073010 -0.000006176 14 8 0.000059050 0.000234721 -0.000076311 15 1 0.000026280 0.000138490 0.000020378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282774 RMS 0.000067414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352095 RMS 0.000057887 Search for a local minimum. Step number 7 out of a maximum of 79 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 4 5 6 7 DE= -5.27D-06 DEPred=-5.89D-06 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.4367D+00 8.5801D-02 Trust test= 8.95D-01 RLast= 2.86D-02 DXMaxT set to 8.54D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00297 0.00328 0.00429 0.04443 Eigenvalues --- 0.05425 0.05464 0.05497 0.05548 0.05581 Eigenvalues --- 0.05665 0.06499 0.06672 0.15410 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16028 0.16066 0.16234 0.16536 0.17917 Eigenvalues --- 0.28875 0.29081 0.29433 0.33782 0.33979 Eigenvalues --- 0.34034 0.34079 0.34089 0.34157 0.34195 Eigenvalues --- 0.34225 0.34506 0.35671 0.51572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.60134028D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81262 0.24471 -0.05733 Iteration 1 RMS(Cart)= 0.00098361 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90349 -0.00009 0.00000 -0.00026 -0.00026 2.90323 R2 2.90358 -0.00010 -0.00008 -0.00015 -0.00024 2.90334 R3 2.89243 0.00006 0.00013 0.00003 0.00016 2.89259 R4 2.71772 0.00035 0.00000 0.00080 0.00080 2.71852 R5 2.06925 -0.00003 -0.00001 -0.00005 -0.00006 2.06919 R6 2.07544 0.00000 -0.00001 0.00003 0.00001 2.07545 R7 2.07163 0.00002 0.00002 0.00002 0.00004 2.07166 R8 2.06929 -0.00003 0.00000 -0.00006 -0.00006 2.06923 R9 2.07166 0.00001 -0.00002 0.00004 0.00002 2.07168 R10 2.07541 0.00000 0.00005 -0.00008 -0.00003 2.07538 R11 2.06918 -0.00002 0.00000 -0.00005 -0.00006 2.06912 R12 2.06917 -0.00001 -0.00002 0.00001 -0.00002 2.06915 R13 2.06962 0.00005 0.00007 0.00003 0.00010 2.06972 R14 1.83431 0.00012 0.00007 0.00032 0.00039 1.83470 A1 1.93613 0.00000 -0.00027 0.00003 -0.00024 1.93589 A2 1.93616 -0.00004 -0.00010 -0.00010 -0.00020 1.93596 A3 1.91231 0.00000 0.00011 -0.00014 -0.00003 1.91228 A4 1.93507 0.00003 -0.00019 0.00045 0.00026 1.93533 A5 1.91266 -0.00004 -0.00005 -0.00026 -0.00031 1.91235 A6 1.82847 0.00006 0.00054 0.00001 0.00055 1.82902 A7 1.92407 -0.00005 -0.00019 0.00004 -0.00015 1.92392 A8 1.93307 0.00001 0.00003 -0.00001 0.00002 1.93309 A9 1.94700 0.00001 0.00010 -0.00007 0.00003 1.94703 A10 1.88653 0.00002 0.00001 0.00015 0.00016 1.88669 A11 1.89429 0.00001 0.00003 0.00000 0.00003 1.89432 A12 1.87701 -0.00001 0.00002 -0.00011 -0.00008 1.87693 A13 1.92411 -0.00004 -0.00001 -0.00020 -0.00021 1.92390 A14 1.94678 0.00001 -0.00005 0.00013 0.00008 1.94686 A15 1.93319 0.00001 -0.00003 0.00006 0.00003 1.93322 A16 1.89424 0.00001 0.00006 -0.00004 0.00002 1.89427 A17 1.88660 0.00002 0.00002 0.00006 0.00009 1.88668 A18 1.87706 -0.00001 0.00001 -0.00001 0.00000 1.87706 A19 1.92351 0.00001 -0.00027 0.00041 0.00014 1.92366 A20 1.92463 -0.00006 0.00004 -0.00042 -0.00038 1.92425 A21 1.93591 0.00009 0.00023 0.00023 0.00046 1.93637 A22 1.88708 0.00000 0.00006 -0.00022 -0.00016 1.88691 A23 1.89600 -0.00004 -0.00003 -0.00006 -0.00009 1.89591 A24 1.89564 -0.00001 -0.00003 0.00004 0.00001 1.89566 A25 1.87169 0.00015 0.00055 -0.00004 0.00051 1.87220 D1 -3.10147 0.00001 -0.00043 -0.00061 -0.00104 -3.10251 D2 -1.01435 0.00002 -0.00052 -0.00040 -0.00092 -1.01528 D3 1.07580 0.00002 -0.00040 -0.00059 -0.00099 1.07481 D4 1.02289 0.00001 0.00007 -0.00114 -0.00106 1.02183 D5 3.11001 0.00001 -0.00002 -0.00093 -0.00095 3.10906 D6 -1.08302 0.00001 0.00010 -0.00112 -0.00102 -1.08404 D7 -0.98745 -0.00004 -0.00060 -0.00101 -0.00160 -0.98906 D8 1.09966 -0.00004 -0.00069 -0.00080 -0.00149 1.09818 D9 -3.09337 -0.00004 -0.00057 -0.00099 -0.00156 -3.09492 D10 3.10543 0.00000 0.00067 -0.00118 -0.00051 3.10492 D11 -1.07203 0.00000 0.00070 -0.00127 -0.00057 -1.07260 D12 1.01813 0.00000 0.00066 -0.00117 -0.00050 1.01763 D13 -1.01830 -0.00004 0.00021 -0.00097 -0.00075 -1.01906 D14 1.08743 -0.00004 0.00025 -0.00106 -0.00081 1.08661 D15 -3.10560 -0.00004 0.00021 -0.00095 -0.00075 -3.10635 D16 0.99162 0.00003 0.00074 -0.00085 -0.00011 0.99151 D17 3.09735 0.00003 0.00077 -0.00095 -0.00017 3.09718 D18 -1.09567 0.00003 0.00073 -0.00084 -0.00011 -1.09578 D19 -3.09964 0.00000 0.00010 -0.00129 -0.00119 -3.10083 D20 -1.01756 -0.00003 0.00003 -0.00157 -0.00154 -1.01910 D21 1.08313 -0.00002 0.00017 -0.00164 -0.00147 1.08166 D22 1.02411 0.00002 0.00065 -0.00158 -0.00093 1.02318 D23 3.10619 -0.00001 0.00058 -0.00185 -0.00128 3.10491 D24 -1.07630 0.00000 0.00072 -0.00193 -0.00121 -1.07751 D25 -1.03770 0.00001 0.00049 -0.00150 -0.00101 -1.03871 D26 1.04438 -0.00001 0.00042 -0.00178 -0.00136 1.04302 D27 -3.13811 -0.00001 0.00056 -0.00185 -0.00129 -3.13940 D28 -1.06723 0.00002 -0.00115 0.00452 0.00337 -1.06385 D29 1.06091 -0.00001 -0.00144 0.00430 0.00286 1.06377 D30 3.13788 0.00004 -0.00139 0.00470 0.00331 3.14120 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003673 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-5.907163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024907 -0.003435 0.032375 2 6 0 0.001446 -0.043723 1.567991 3 1 0 1.022772 -0.073164 1.961672 4 1 0 -0.494857 0.848285 1.973243 5 1 0 -0.540759 -0.921045 1.939668 6 6 0 -1.399279 0.094229 -0.535626 7 1 0 -1.367533 0.159771 -1.628191 8 1 0 -2.004738 -0.775930 -0.256182 9 1 0 -1.909840 0.988924 -0.154850 10 6 0 0.756421 -1.222310 -0.535291 11 1 0 0.802579 -1.161106 -1.627535 12 1 0 1.781694 -1.261045 -0.152899 13 1 0 0.244688 -2.150171 -0.258204 14 8 0 0.797933 1.127003 -0.408138 15 1 0 0.362758 1.924653 -0.066096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536324 0.000000 3 H 2.173197 1.094970 0.000000 4 H 2.182327 1.098282 1.775500 0.000000 5 H 2.190834 1.096277 1.778768 1.770244 0.000000 6 C 1.536381 2.531060 3.482937 2.771462 2.809790 7 H 2.173248 3.482972 4.319136 3.769077 3.818552 8 H 2.190770 2.808649 3.818191 3.144543 2.643114 9 H 2.182447 2.772644 3.769338 2.559440 3.147915 10 C 1.530691 2.526430 2.761577 3.485083 2.810491 11 H 2.168013 3.478757 3.756929 4.322800 3.819310 12 H 2.168458 2.759098 2.541346 3.761973 3.144555 13 H 2.177433 2.798442 3.138029 3.810121 2.637862 14 O 1.438580 2.431066 2.665887 2.723962 3.390987 15 H 1.959940 2.583658 2.922111 2.460279 3.596864 6 7 8 9 10 6 C 0.000000 7 H 1.094989 0.000000 8 H 1.096288 1.778757 0.000000 9 H 1.098246 1.775479 1.770306 0.000000 10 C 2.525929 2.759667 2.810900 3.484715 0.000000 11 H 2.759766 2.540493 3.148016 3.761469 1.094931 12 H 3.478769 3.756706 3.818780 4.323169 1.094947 13 H 2.795875 3.132404 2.635993 3.808752 1.095251 14 O 2.431176 2.667080 3.391049 2.723097 2.353118 15 H 2.583735 2.923844 3.596432 2.459302 3.206009 11 12 13 14 15 11 H 0.000000 12 H 1.772909 0.000000 13 H 1.778921 1.778770 0.000000 14 O 2.592759 2.595324 3.326925 0.000000 15 H 3.486180 3.488494 4.081058 0.970884 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.005398 -0.000206 0.013919 2 6 0 -0.706267 -1.256556 -0.510876 3 1 0 -0.237788 -2.156766 -0.099648 4 1 0 -1.763997 -1.256911 -0.215186 5 1 0 -0.669076 -1.313120 -1.605061 6 6 0 -0.674360 1.274303 -0.509554 7 1 0 -0.181747 2.162007 -0.099291 8 1 0 -0.637612 1.329807 -1.603819 9 1 0 -1.731127 1.302316 -0.211895 10 6 0 1.490444 -0.018200 -0.356657 11 1 0 1.994586 0.860877 0.057999 12 1 0 1.972507 -0.911888 0.053034 13 1 0 1.622718 -0.016964 -1.443890 14 8 0 -0.014317 -0.000780 1.452364 15 1 0 -0.945223 0.010840 1.727851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6846504 4.6592743 4.4694634 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7699895651 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.48D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000011 0.000900 -0.003334 Ang= -0.40 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.670958231 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0095 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 -0.000074192 -0.000099302 0.000011239 2 6 0.000022201 0.000027253 -0.000012799 3 1 -0.000003672 -0.000003365 -0.000001618 4 1 0.000007001 0.000000484 -0.000001218 5 1 -0.000011608 0.000004824 0.000002822 6 6 0.000037564 0.000021972 -0.000017328 7 1 0.000002255 0.000001339 0.000008769 8 1 -0.000009565 0.000004577 0.000004803 9 1 0.000001682 0.000004517 0.000004705 10 6 0.000000164 0.000022782 0.000025802 11 1 -0.000002612 -0.000023212 -0.000000073 12 1 -0.000003946 0.000007827 0.000000116 13 1 -0.000009626 -0.000002205 0.000003779 14 8 -0.000006741 0.000117744 0.000006681 15 1 0.000051097 -0.000085234 -0.000035679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117744 RMS 0.000032185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097307 RMS 0.000015920 Search for a local minimum. Step number 8 out of a maximum of 79 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 4 5 6 7 8 DE= 3.15D-07 DEPred=-5.91D-07 R=-5.34D-01 Trust test=-5.34D-01 RLast= 7.95D-03 DXMaxT set to 4.27D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00291 0.00324 0.00389 0.04442 Eigenvalues --- 0.05437 0.05463 0.05503 0.05548 0.05576 Eigenvalues --- 0.05663 0.06636 0.06716 0.14867 0.15960 Eigenvalues --- 0.15989 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16026 0.16033 0.16236 0.16531 0.18216 Eigenvalues --- 0.28605 0.29042 0.30196 0.33795 0.33965 Eigenvalues --- 0.34060 0.34080 0.34093 0.34161 0.34198 Eigenvalues --- 0.34241 0.34541 0.38180 0.56266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.36710311D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25101 -0.18352 -0.09295 0.02546 Iteration 1 RMS(Cart)= 0.00075719 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90323 -0.00001 -0.00007 -0.00001 -0.00007 2.90316 R2 2.90334 -0.00003 -0.00002 -0.00011 -0.00013 2.90321 R3 2.89259 -0.00003 -0.00002 -0.00009 -0.00011 2.89248 R4 2.71852 0.00005 0.00018 0.00010 0.00028 2.71880 R5 2.06919 0.00000 -0.00001 -0.00001 -0.00002 2.06917 R6 2.07545 -0.00001 0.00001 -0.00003 -0.00002 2.07543 R7 2.07166 0.00001 0.00000 0.00003 0.00003 2.07170 R8 2.06923 -0.00001 -0.00002 -0.00002 -0.00004 2.06919 R9 2.07168 0.00001 0.00001 0.00001 0.00002 2.07171 R10 2.07538 0.00000 -0.00003 0.00003 0.00000 2.07539 R11 2.06912 0.00000 -0.00001 0.00001 0.00000 2.06912 R12 2.06915 0.00000 0.00000 -0.00001 0.00000 2.06915 R13 2.06972 0.00000 0.00000 0.00001 0.00001 2.06973 R14 1.83470 -0.00010 0.00002 -0.00013 -0.00011 1.83459 A1 1.93589 0.00000 0.00004 0.00005 0.00009 1.93599 A2 1.93596 -0.00001 -0.00001 -0.00009 -0.00010 1.93586 A3 1.91228 0.00000 -0.00006 0.00001 -0.00005 1.91223 A4 1.93533 0.00002 0.00014 0.00016 0.00030 1.93563 A5 1.91235 -0.00001 -0.00006 -0.00008 -0.00014 1.91221 A6 1.82902 0.00000 -0.00006 -0.00005 -0.00011 1.82891 A7 1.92392 0.00000 0.00004 -0.00005 0.00000 1.92392 A8 1.93309 0.00001 0.00000 0.00004 0.00004 1.93313 A9 1.94703 -0.00001 -0.00004 0.00002 -0.00002 1.94700 A10 1.88669 0.00000 0.00004 0.00001 0.00005 1.88674 A11 1.89432 0.00000 -0.00001 0.00001 0.00000 1.89432 A12 1.87693 0.00000 -0.00003 -0.00003 -0.00006 1.87687 A13 1.92390 0.00000 -0.00005 0.00005 0.00000 1.92390 A14 1.94686 0.00001 0.00005 0.00000 0.00005 1.94690 A15 1.93322 0.00000 0.00001 -0.00006 -0.00004 1.93318 A16 1.89427 0.00000 -0.00001 0.00004 0.00003 1.89429 A17 1.88668 0.00000 0.00001 0.00003 0.00004 1.88672 A18 1.87706 0.00000 -0.00001 -0.00006 -0.00007 1.87699 A19 1.92366 0.00002 0.00013 0.00005 0.00019 1.92384 A20 1.92425 -0.00002 -0.00011 -0.00009 -0.00020 1.92405 A21 1.93637 0.00000 0.00003 0.00002 0.00005 1.93641 A22 1.88691 0.00000 -0.00006 0.00001 -0.00006 1.88686 A23 1.89591 -0.00001 -0.00002 -0.00005 -0.00007 1.89585 A24 1.89566 0.00001 0.00002 0.00006 0.00009 1.89574 A25 1.87220 -0.00001 -0.00005 -0.00004 -0.00009 1.87210 D1 -3.10251 0.00001 -0.00011 -0.00066 -0.00077 -3.10328 D2 -1.01528 0.00001 -0.00003 -0.00065 -0.00069 -1.01596 D3 1.07481 0.00001 -0.00010 -0.00065 -0.00075 1.07406 D4 1.02183 -0.00001 -0.00031 -0.00083 -0.00115 1.02068 D5 3.10906 -0.00001 -0.00024 -0.00083 -0.00107 3.10800 D6 -1.08404 -0.00001 -0.00031 -0.00082 -0.00113 -1.08517 D7 -0.98906 0.00000 -0.00020 -0.00072 -0.00092 -0.98998 D8 1.09818 0.00000 -0.00012 -0.00072 -0.00084 1.09733 D9 -3.09492 0.00000 -0.00019 -0.00071 -0.00091 -3.09583 D10 3.10492 0.00000 -0.00039 -0.00058 -0.00097 3.10395 D11 -1.07260 0.00000 -0.00040 -0.00050 -0.00090 -1.07350 D12 1.01763 0.00000 -0.00037 -0.00061 -0.00099 1.01664 D13 -1.01906 0.00000 -0.00026 -0.00055 -0.00081 -1.01987 D14 1.08661 0.00000 -0.00028 -0.00047 -0.00075 1.08586 D15 -3.10635 0.00000 -0.00025 -0.00058 -0.00083 -3.10718 D16 0.99151 0.00000 -0.00029 -0.00057 -0.00086 0.99065 D17 3.09718 0.00000 -0.00031 -0.00049 -0.00080 3.09638 D18 -1.09578 0.00000 -0.00028 -0.00061 -0.00088 -1.09666 D19 -3.10083 0.00000 -0.00027 -0.00083 -0.00110 -3.10194 D20 -1.01910 0.00000 -0.00033 -0.00085 -0.00118 -1.02028 D21 1.08166 0.00000 -0.00035 -0.00082 -0.00117 1.08049 D22 1.02318 -0.00001 -0.00042 -0.00094 -0.00136 1.02181 D23 3.10491 -0.00001 -0.00048 -0.00096 -0.00144 3.10347 D24 -1.07751 -0.00001 -0.00050 -0.00093 -0.00143 -1.07895 D25 -1.03871 0.00000 -0.00038 -0.00090 -0.00128 -1.03999 D26 1.04302 0.00000 -0.00044 -0.00091 -0.00136 1.04166 D27 -3.13940 0.00000 -0.00047 -0.00088 -0.00135 -3.14075 D28 -1.06385 0.00000 0.00153 -0.00096 0.00057 -1.06328 D29 1.06377 0.00000 0.00150 -0.00094 0.00056 1.06433 D30 3.14120 0.00001 0.00160 -0.00083 0.00078 -3.14121 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002358 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-6.571602D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024745 -0.003564 0.032302 2 6 0 0.001338 -0.043756 1.567884 3 1 0 1.022650 -0.074120 1.961499 4 1 0 -0.494179 0.848666 1.973155 5 1 0 -0.541656 -0.920589 1.939615 6 6 0 -1.399331 0.094285 -0.535755 7 1 0 -1.367472 0.160739 -1.628242 8 1 0 -2.004715 -0.776185 -0.257069 9 1 0 -1.910081 0.988565 -0.154253 10 6 0 0.756512 -1.222318 -0.535145 11 1 0 0.801797 -1.162003 -1.627477 12 1 0 1.782124 -1.259924 -0.153555 13 1 0 0.245675 -2.150348 -0.256956 14 8 0 0.797850 1.126982 -0.408280 15 1 0 0.362934 1.924509 -0.065789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536286 0.000000 3 H 2.173153 1.094959 0.000000 4 H 2.182313 1.098271 1.775512 0.000000 5 H 2.190796 1.096295 1.778775 1.770209 0.000000 6 C 1.536312 2.531052 3.482906 2.771826 2.809454 7 H 2.173170 3.482912 4.319037 3.769077 3.818488 8 H 2.190750 2.809120 3.818362 3.145753 2.643259 9 H 2.182355 2.772177 3.769167 2.559339 3.146703 10 C 1.530635 2.526268 2.760873 3.484935 2.810822 11 H 2.168100 3.478727 3.756729 4.322834 3.819331 12 H 2.168264 2.759278 2.540942 3.761729 3.145865 13 H 2.177421 2.797762 3.136233 3.809838 2.637636 14 O 1.438728 2.431107 2.666278 2.723607 3.391082 15 H 1.959964 2.583352 2.922267 2.459548 3.596458 6 7 8 9 10 6 C 0.000000 7 H 1.094970 0.000000 8 H 1.096300 1.778769 0.000000 9 H 1.098248 1.775491 1.770274 0.000000 10 C 2.526085 2.760256 2.810825 3.484797 0.000000 11 H 2.759544 2.540743 3.146964 3.761598 1.094932 12 H 3.478738 3.756719 3.819014 4.322972 1.094946 13 H 2.796810 3.134292 2.636774 3.809279 1.095254 14 O 2.431114 2.666561 3.391059 2.723340 2.353086 15 H 2.583828 2.923431 3.596679 2.459760 3.205889 11 12 13 14 15 11 H 0.000000 12 H 1.772872 0.000000 13 H 1.778883 1.778826 0.000000 14 O 2.593436 2.594418 3.326964 0.000000 15 H 3.486836 3.487466 4.081024 0.970825 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.005409 -0.000078 0.013775 2 6 0 -0.697300 -1.261662 -0.510418 3 1 0 -0.221717 -2.158350 -0.099678 4 1 0 -1.754737 -1.269947 -0.213840 5 1 0 -0.660676 -1.317877 -1.604658 6 6 0 -0.683569 1.269352 -0.509781 7 1 0 -0.197822 2.160621 -0.099114 8 1 0 -0.646772 1.325345 -1.604032 9 1 0 -1.740666 1.289353 -0.212640 10 6 0 1.490479 -0.007843 -0.356833 11 1 0 1.988404 0.875466 0.056341 12 1 0 1.978875 -0.897380 0.054384 13 1 0 1.622750 -0.007418 -1.444071 14 8 0 -0.014095 -0.000325 1.452371 15 1 0 -0.944993 0.004177 1.727886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847320 4.6593203 4.4694676 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7705966363 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.48D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000160 -0.000070 -0.003574 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.670958148 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0095 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 -0.000012729 -0.000018149 -0.000011075 2 6 0.000003951 0.000013628 0.000001696 3 1 0.000001638 -0.000000264 0.000003695 4 1 0.000007861 0.000005852 -0.000002520 5 1 -0.000002193 0.000006031 -0.000001415 6 6 0.000010449 0.000004752 -0.000006782 7 1 0.000000535 0.000000388 0.000001578 8 1 -0.000005728 0.000009257 0.000002901 9 1 0.000001256 0.000007976 0.000000095 10 6 0.000002209 -0.000000706 0.000012188 11 1 -0.000005068 -0.000015324 -0.000001524 12 1 -0.000006320 -0.000004026 0.000001567 13 1 -0.000008756 -0.000000753 0.000003943 14 8 -0.000013194 0.000026190 0.000017758 15 1 0.000026088 -0.000034852 -0.000022105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034852 RMS 0.000011036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039831 RMS 0.000005582 Search for a local minimum. Step number 9 out of a maximum of 79 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 4 5 6 7 8 9 DE= 8.25D-08 DEPred=-6.57D-08 R=-1.26D+00 Trust test=-1.26D+00 RLast= 5.61D-03 DXMaxT set to 2.14D-01 ITU= -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00284 0.00327 0.00410 0.04273 Eigenvalues --- 0.05413 0.05468 0.05513 0.05551 0.05566 Eigenvalues --- 0.05678 0.06531 0.06704 0.14293 0.15903 Eigenvalues --- 0.15976 0.16000 0.16001 0.16005 0.16023 Eigenvalues --- 0.16033 0.16056 0.16313 0.16569 0.18207 Eigenvalues --- 0.28686 0.29173 0.30122 0.33771 0.33947 Eigenvalues --- 0.34077 0.34081 0.34111 0.34164 0.34196 Eigenvalues --- 0.34270 0.34528 0.39551 0.53298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.07367772D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41905 -0.50101 0.06277 0.02490 -0.00571 Iteration 1 RMS(Cart)= 0.00030222 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90316 0.00000 -0.00001 0.00002 0.00001 2.90316 R2 2.90321 0.00000 -0.00004 0.00002 -0.00003 2.90318 R3 2.89248 0.00000 -0.00004 0.00003 -0.00002 2.89246 R4 2.71880 0.00000 0.00005 -0.00001 0.00004 2.71884 R5 2.06917 0.00000 -0.00001 0.00001 0.00000 2.06918 R6 2.07543 0.00000 -0.00001 0.00000 -0.00001 2.07542 R7 2.07170 0.00000 0.00001 -0.00001 0.00000 2.07170 R8 2.06919 0.00000 -0.00001 0.00000 -0.00001 2.06918 R9 2.07171 0.00000 0.00001 -0.00001 0.00000 2.07171 R10 2.07539 0.00000 0.00001 0.00001 0.00002 2.07540 R11 2.06912 0.00000 0.00001 0.00001 0.00001 2.06914 R12 2.06915 0.00000 0.00000 -0.00001 -0.00001 2.06914 R13 2.06973 0.00000 0.00000 -0.00001 0.00000 2.06973 R14 1.83459 -0.00004 -0.00007 0.00000 -0.00007 1.83452 A1 1.93599 0.00000 0.00003 0.00000 0.00003 1.93602 A2 1.93586 0.00000 -0.00003 0.00000 -0.00004 1.93582 A3 1.91223 0.00000 -0.00001 -0.00007 -0.00007 1.91215 A4 1.93563 0.00001 0.00008 0.00004 0.00013 1.93575 A5 1.91221 0.00000 -0.00004 0.00001 -0.00003 1.91218 A6 1.82891 0.00000 -0.00004 0.00002 -0.00002 1.82889 A7 1.92392 0.00001 -0.00001 0.00004 0.00003 1.92395 A8 1.93313 0.00000 0.00002 0.00000 0.00002 1.93315 A9 1.94700 -0.00001 0.00000 -0.00005 -0.00005 1.94695 A10 1.88674 0.00000 0.00001 -0.00002 -0.00001 1.88673 A11 1.89432 0.00000 0.00000 -0.00001 -0.00001 1.89431 A12 1.87687 0.00000 -0.00002 0.00003 0.00002 1.87688 A13 1.92390 0.00000 0.00001 0.00000 0.00001 1.92391 A14 1.94690 0.00000 0.00001 0.00003 0.00004 1.94694 A15 1.93318 0.00000 -0.00002 0.00001 -0.00001 1.93317 A16 1.89429 0.00000 0.00002 -0.00001 0.00001 1.89430 A17 1.88672 0.00000 0.00001 0.00000 0.00001 1.88674 A18 1.87699 0.00000 -0.00003 -0.00004 -0.00006 1.87693 A19 1.92384 0.00001 0.00004 0.00005 0.00009 1.92393 A20 1.92405 -0.00001 -0.00005 -0.00003 -0.00007 1.92398 A21 1.93641 0.00000 0.00001 0.00000 0.00001 1.93642 A22 1.88686 0.00000 0.00000 0.00000 -0.00001 1.88685 A23 1.89585 0.00000 -0.00002 -0.00002 -0.00005 1.89580 A24 1.89574 0.00000 0.00003 0.00000 0.00003 1.89578 A25 1.87210 0.00000 -0.00002 0.00003 0.00000 1.87211 D1 -3.10328 0.00000 -0.00028 0.00004 -0.00024 -3.10352 D2 -1.01596 0.00000 -0.00026 0.00005 -0.00022 -1.01618 D3 1.07406 0.00000 -0.00028 0.00006 -0.00021 1.07384 D4 1.02068 0.00000 -0.00039 -0.00001 -0.00040 1.02028 D5 3.10800 0.00000 -0.00037 -0.00001 -0.00038 3.10762 D6 -1.08517 0.00000 -0.00038 0.00001 -0.00038 -1.08555 D7 -0.98998 0.00000 -0.00032 0.00001 -0.00031 -0.99029 D8 1.09733 0.00000 -0.00030 0.00001 -0.00029 1.09705 D9 -3.09583 0.00000 -0.00031 0.00003 -0.00028 -3.09612 D10 3.10395 0.00000 -0.00030 0.00004 -0.00026 3.10370 D11 -1.07350 0.00000 -0.00026 0.00005 -0.00021 -1.07371 D12 1.01664 0.00000 -0.00030 0.00003 -0.00027 1.01637 D13 -1.01987 0.00000 -0.00026 0.00006 -0.00019 -1.02006 D14 1.08586 0.00000 -0.00022 0.00007 -0.00015 1.08572 D15 -3.10718 0.00000 -0.00027 0.00006 -0.00021 -3.10739 D16 0.99065 0.00000 -0.00028 0.00011 -0.00016 0.99048 D17 3.09638 0.00000 -0.00024 0.00012 -0.00012 3.09626 D18 -1.09666 0.00000 -0.00029 0.00011 -0.00018 -1.09684 D19 -3.10194 0.00000 -0.00035 -0.00019 -0.00055 -3.10248 D20 -1.02028 0.00000 -0.00036 -0.00018 -0.00055 -1.02083 D21 1.08049 0.00000 -0.00035 -0.00020 -0.00055 1.07994 D22 1.02181 0.00000 -0.00043 -0.00022 -0.00065 1.02116 D23 3.10347 0.00000 -0.00044 -0.00021 -0.00065 3.10282 D24 -1.07895 0.00000 -0.00043 -0.00023 -0.00065 -1.07960 D25 -1.03999 0.00000 -0.00040 -0.00026 -0.00067 -1.04066 D26 1.04166 0.00000 -0.00041 -0.00025 -0.00067 1.04100 D27 -3.14075 0.00000 -0.00040 -0.00027 -0.00067 -3.14142 D28 -1.06328 0.00000 -0.00014 -0.00023 -0.00038 -1.06366 D29 1.06433 0.00000 -0.00014 -0.00027 -0.00041 1.06392 D30 -3.14121 0.00000 -0.00008 -0.00021 -0.00028 -3.14149 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-8.917536D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5363 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5306 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4387 -DE/DX = 0.0 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0963 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(14,15) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9239 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9167 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5625 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.9032 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5615 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.7888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2324 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7601 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.5551 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1023 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5368 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5365 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.2313 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.5492 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.763 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.535 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1013 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5436 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.2281 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.2402 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.9483 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.109 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.624 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.618 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.2635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.8046 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.2103 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.5389 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.4808 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 178.075 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.1757 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -56.7216 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8727 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -177.3781 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.8435 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.5069 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.2494 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -58.4342 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.2154 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -178.0283 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 56.7599 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.4095 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8342 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.7278 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.4578 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.9074 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 58.5457 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.8157 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -61.8191 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.5871 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.683 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9518 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9214 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 60.9817 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) -179.978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024745 -0.003564 0.032302 2 6 0 0.001338 -0.043756 1.567884 3 1 0 1.022650 -0.074120 1.961499 4 1 0 -0.494179 0.848666 1.973155 5 1 0 -0.541656 -0.920589 1.939615 6 6 0 -1.399331 0.094285 -0.535755 7 1 0 -1.367472 0.160739 -1.628242 8 1 0 -2.004715 -0.776185 -0.257069 9 1 0 -1.910081 0.988565 -0.154253 10 6 0 0.756512 -1.222318 -0.535145 11 1 0 0.801797 -1.162003 -1.627477 12 1 0 1.782124 -1.259924 -0.153555 13 1 0 0.245675 -2.150348 -0.256956 14 8 0 0.797850 1.126982 -0.408280 15 1 0 0.362934 1.924509 -0.065789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536286 0.000000 3 H 2.173153 1.094959 0.000000 4 H 2.182313 1.098271 1.775512 0.000000 5 H 2.190796 1.096295 1.778775 1.770209 0.000000 6 C 1.536312 2.531052 3.482906 2.771826 2.809454 7 H 2.173170 3.482912 4.319037 3.769077 3.818488 8 H 2.190750 2.809120 3.818362 3.145753 2.643259 9 H 2.182355 2.772177 3.769167 2.559339 3.146703 10 C 1.530635 2.526268 2.760873 3.484935 2.810822 11 H 2.168100 3.478727 3.756729 4.322834 3.819331 12 H 2.168264 2.759278 2.540942 3.761729 3.145865 13 H 2.177421 2.797762 3.136233 3.809838 2.637636 14 O 1.438728 2.431107 2.666278 2.723607 3.391082 15 H 1.959964 2.583352 2.922267 2.459548 3.596458 6 7 8 9 10 6 C 0.000000 7 H 1.094970 0.000000 8 H 1.096300 1.778769 0.000000 9 H 1.098248 1.775491 1.770274 0.000000 10 C 2.526085 2.760256 2.810825 3.484797 0.000000 11 H 2.759544 2.540743 3.146964 3.761598 1.094932 12 H 3.478738 3.756719 3.819014 4.322972 1.094946 13 H 2.796810 3.134292 2.636774 3.809279 1.095254 14 O 2.431114 2.666561 3.391059 2.723340 2.353086 15 H 2.583828 2.923431 3.596679 2.459760 3.205889 11 12 13 14 15 11 H 0.000000 12 H 1.772872 0.000000 13 H 1.778883 1.778826 0.000000 14 O 2.593436 2.594418 3.326964 0.000000 15 H 3.486836 3.487466 4.081024 0.970825 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.005409 -0.000078 0.013775 2 6 0 -0.697300 -1.261662 -0.510418 3 1 0 -0.221717 -2.158350 -0.099678 4 1 0 -1.754737 -1.269947 -0.213840 5 1 0 -0.660676 -1.317877 -1.604658 6 6 0 -0.683569 1.269352 -0.509781 7 1 0 -0.197822 2.160621 -0.099114 8 1 0 -0.646772 1.325345 -1.604032 9 1 0 -1.740666 1.289353 -0.212640 10 6 0 1.490479 -0.007843 -0.356833 11 1 0 1.988404 0.875466 0.056341 12 1 0 1.978875 -0.897380 0.054384 13 1 0 1.622750 -0.007418 -1.444071 14 8 0 -0.014095 -0.000325 1.452371 15 1 0 -0.944993 0.004177 1.727886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847320 4.6593203 4.4694676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13293 -10.23853 -10.17341 -10.17339 -10.16828 Alpha occ. eigenvalues -- -1.00761 -0.78175 -0.68758 -0.68646 -0.56270 Alpha occ. eigenvalues -- -0.48301 -0.44609 -0.44332 -0.40779 -0.39425 Alpha occ. eigenvalues -- -0.37627 -0.36425 -0.34858 -0.34338 -0.31220 Alpha occ. eigenvalues -- -0.25930 Alpha virt. eigenvalues -- 0.06600 0.11357 0.12943 0.15296 0.15993 Alpha virt. eigenvalues -- 0.16111 0.16730 0.19500 0.20061 0.21753 Alpha virt. eigenvalues -- 0.22469 0.24392 0.25804 0.25884 0.50519 Alpha virt. eigenvalues -- 0.50627 0.55519 0.56998 0.57582 0.61325 Alpha virt. eigenvalues -- 0.65382 0.68921 0.70257 0.73736 0.74016 Alpha virt. eigenvalues -- 0.84065 0.85905 0.88154 0.89271 0.90018 Alpha virt. eigenvalues -- 0.90307 0.91038 0.93495 0.93855 0.96243 Alpha virt. eigenvalues -- 0.97825 0.98545 1.03762 1.06062 1.18196 Alpha virt. eigenvalues -- 1.36960 1.39044 1.42067 1.44262 1.58032 Alpha virt. eigenvalues -- 1.72651 1.74588 1.75539 1.76856 1.83663 Alpha virt. eigenvalues -- 1.86510 1.89307 1.92312 2.08714 2.10061 Alpha virt. eigenvalues -- 2.14812 2.21709 2.21980 2.22392 2.25247 Alpha virt. eigenvalues -- 2.26544 2.29108 2.35546 2.43151 2.59739 Alpha virt. eigenvalues -- 2.62987 2.71521 2.72580 2.90836 3.77009 Alpha virt. eigenvalues -- 4.18031 4.30078 4.31449 4.62631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547558 0.377296 -0.025827 -0.026617 -0.022168 0.377279 2 C 0.377296 5.209394 0.364477 0.358821 0.344729 -0.076957 3 H -0.025827 0.364477 0.559736 -0.030701 -0.026656 0.006160 4 H -0.026617 0.358821 -0.030701 0.593408 -0.029103 -0.006690 5 H -0.022168 0.344729 -0.026656 -0.029103 0.588984 0.000650 6 C 0.377279 -0.076957 0.006160 -0.006690 0.000650 5.209416 7 H -0.025830 0.006159 -0.000195 -0.000088 -0.000137 0.364488 8 H -0.022173 0.000645 -0.000137 0.000135 0.000252 0.344713 9 H -0.026603 -0.006682 -0.000089 0.004505 0.000134 0.358812 10 C 0.394566 -0.067183 -0.006531 0.005820 -0.002141 -0.067232 11 H -0.024273 0.005980 -0.000074 -0.000204 -0.000137 -0.006801 12 H -0.024281 -0.006806 0.004528 -0.000068 0.000293 0.005980 13 H -0.028321 -0.001767 0.000136 -0.000054 0.001518 -0.001775 14 O 0.248254 -0.053122 0.001782 -0.001845 0.003739 -0.053137 15 H -0.022527 -0.005471 -0.000566 0.005055 -0.000123 -0.005467 7 8 9 10 11 12 1 C -0.025830 -0.022173 -0.026603 0.394566 -0.024273 -0.024281 2 C 0.006159 0.000645 -0.006682 -0.067183 0.005980 -0.006806 3 H -0.000195 -0.000137 -0.000089 -0.006531 -0.000074 0.004528 4 H -0.000088 0.000135 0.004505 0.005820 -0.000204 -0.000068 5 H -0.000137 0.000252 0.000134 -0.002141 -0.000137 0.000293 6 C 0.364488 0.344713 0.358812 -0.067232 -0.006801 0.005980 7 H 0.559750 -0.026666 -0.030695 -0.006533 0.004528 -0.000074 8 H -0.026666 0.589026 -0.029092 -0.002135 0.000292 -0.000137 9 H -0.030695 -0.029092 0.593383 0.005820 -0.000069 -0.000204 10 C -0.006533 -0.002135 0.005820 5.148000 0.363932 0.363942 11 H 0.004528 0.000292 -0.000069 0.363932 0.560978 -0.028395 12 H -0.000074 -0.000137 -0.000204 0.363942 -0.028395 0.561043 13 H 0.000137 0.001519 -0.000054 0.360547 -0.028473 -0.028489 14 O 0.001780 0.003739 -0.001844 -0.062975 0.000997 0.000998 15 H -0.000566 -0.000123 0.005053 0.009041 -0.000190 -0.000190 13 14 15 1 C -0.028321 0.248254 -0.022527 2 C -0.001767 -0.053122 -0.005471 3 H 0.000136 0.001782 -0.000566 4 H -0.000054 -0.001845 0.005055 5 H 0.001518 0.003739 -0.000123 6 C -0.001775 -0.053137 -0.005467 7 H 0.000137 0.001780 -0.000566 8 H 0.001519 0.003739 -0.000123 9 H -0.000054 -0.001844 0.005053 10 C 0.360547 -0.062975 0.009041 11 H -0.028473 0.000997 -0.000190 12 H -0.028489 0.000998 -0.000190 13 H 0.585603 0.003431 -0.000330 14 O 0.003431 8.315176 0.225031 15 H -0.000330 0.225031 0.410750 Mulliken charges: 1 1 C 0.303667 2 C -0.449510 3 H 0.153958 4 H 0.127628 5 H 0.140167 6 C -0.449441 7 H 0.153943 8 H 0.140141 9 H 0.127625 10 C -0.436940 11 H 0.151909 12 H 0.151862 13 H 0.136372 14 O -0.632003 15 H 0.380622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303667 2 C -0.027756 6 C -0.027732 10 C 0.003202 14 O -0.251381 Electronic spatial extent (au): = 450.0354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2045 Y= 0.0060 Z= -0.9130 Tot= 1.5114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3981 YY= -33.1783 ZZ= -34.0754 XY= -0.0077 XZ= -2.8201 YZ= 0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4858 YY= -0.2944 ZZ= -1.1914 XY= -0.0077 XZ= -2.8201 YZ= 0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6550 YYY= -0.0300 ZZZ= 4.0538 XYY= 1.5856 XXY= 0.0295 XXZ= 6.1124 XZZ= -5.2695 YZZ= 0.0262 YYZ= 2.8822 XYZ= -0.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.8761 YYYY= -212.2765 ZZZZ= -158.3309 XXXY= -0.0160 XXXZ= -4.1189 YYYX= 0.0043 YYYZ= 0.0027 ZZZX= -11.9340 ZZZY= 0.0532 XXYY= -71.5043 XXZZ= -59.4691 YYZZ= -65.1484 XXYZ= 0.0188 YYXZ= -0.2340 ZZXY= -0.0252 N-N= 1.987705966363D+02 E-N=-9.409670098678D+02 KE= 2.314632790847D+02 B after Tr= -0.039516 0.005914 -0.047168 Rot= 0.999936 0.007426 -0.005864 -0.006252 Ang= 1.30 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 O,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 Variables: B1=1.53628556 B2=1.09495894 B3=1.09827073 B4=1.0962948 B5=1.53631211 B6=1.09496986 B7=1.09629988 B8=1.09824756 B9=1.53063459 B10=1.09493233 B11=1.09494556 B12=1.09525443 B13=1.4387281 B14=0.97082482 A1=110.23242067 A2=110.76009604 A3=111.55509861 A4=110.92388356 A5=110.23126096 A6=111.5492338 A7=110.76302015 A8=110.91667978 A9=110.22805266 A10=110.24018646 A11=110.94832312 A12=109.56252158 A13=107.26352666 D1=119.59425062 D2=-120.65649229 D3=-177.80458495 D4=177.84347036 D5=-61.50689392 D6=58.24935039 D7=58.48079722 D8=-177.72784927 D9=-58.45778399 D10=61.90740736 D11=-56.72158658 D12=-60.92141304 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\23-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10O tert-butanol C1\\0,1\C,0.0253340956,-0.0028077745,0.0322929661\C,0.0019270283,-0.0 429997261,1.5678743035\H,1.0232398076,-0.0733638691,1.9614899831\H,-0. 4935899676,0.8494218652,1.973146084\H,-0.5410662688,-0.919832652,1.939 6061762\C,-1.3987416475,0.0950409186,-0.5357640876\H,-1.3668822996,0.1 614948946,-1.6282510868\H,-2.0041257092,-0.7754290987,-0.2570787731\H, -1.9094920901,0.9893214746,-0.1542618282\C,0.7571014993,-1.2215621446, -0.5351543815\H,0.80238673,-1.1612470004,-1.6274858949\H,1.7827137165, -1.2591680631,-0.1535640721\H,0.2462644184,-2.1495916045,-0.2569654814 \O,0.7984389646,1.1277382617,-0.4082896954\H,0.3635236825,1.925265277, -0.0657985579\\Version=EM64L-G09RevD.01\State=1-A\HF=-233.6709581\RMSD =1.510e-09\RMSF=1.104e-05\Dipole=-0.4940433,0.0177051,0.3304743\Quadru pole=-1.3341902,1.9405739,-0.6063838,-1.1120967,0.6694269,0.8836342\PG =C01 [X(C4H10O1)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 2 minutes 47.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:47:34 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379206/Gau-17380.chk" ---------------------- C4H10O tert-butanol C1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0247447601,-0.0035640565,0.0323022393 C,0,0.0013376928,-0.0437560081,1.5678835767 H,0,1.0226504721,-0.0741201511,1.9614992564 H,0,-0.4941793032,0.8486655832,1.9731553572 H,0,-0.5416556044,-0.920588934,1.9396154495 C,0,-1.399330983,0.0942846366,-0.5357548144 H,0,-1.3674716351,0.1607386126,-1.6282418136 H,0,-2.0047150448,-0.7761853807,-0.2570694999 H,0,-1.9100814256,0.9885651926,-0.154252555 C,0,0.7565121637,-1.2223184265,-0.5351451083 H,0,0.8017973945,-1.1620032824,-1.6274766217 H,0,1.782124381,-1.2599243451,-0.1535547989 H,0,0.2456750829,-2.1503478865,-0.2569562082 O,0,0.797849629,1.1269819797,-0.4082804222 H,0,0.3629343469,1.924508995,-0.0657892847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5363 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5306 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4387 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.095 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(14,15) 0.9708 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9239 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.9167 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5625 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.9032 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.5615 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 104.7888 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2324 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.7601 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.5551 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.1023 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5368 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5365 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.2313 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.5492 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.763 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.535 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.1013 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.5436 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.2281 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.2402 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 110.9483 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.109 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.624 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.618 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 107.2635 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -177.8046 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -58.2103 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.5389 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 58.4808 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 178.075 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -62.1757 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -56.7216 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 62.8727 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -177.3781 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 177.8435 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -61.5069 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 58.2494 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -58.4342 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 62.2154 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -178.0283 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 56.7599 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 177.4095 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -62.8342 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -177.7278 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -58.4578 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 61.9074 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 58.5457 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 177.8157 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -61.8191 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.5871 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 59.683 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -179.9518 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.9214 calculate D2E/DX2 analytically ! ! D29 D(6,1,14,15) 60.9817 calculate D2E/DX2 analytically ! ! D30 D(10,1,14,15) -179.978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.024745 -0.003564 0.032302 2 6 0 0.001338 -0.043756 1.567884 3 1 0 1.022650 -0.074120 1.961499 4 1 0 -0.494179 0.848666 1.973155 5 1 0 -0.541656 -0.920589 1.939615 6 6 0 -1.399331 0.094285 -0.535755 7 1 0 -1.367472 0.160739 -1.628242 8 1 0 -2.004715 -0.776185 -0.257069 9 1 0 -1.910081 0.988565 -0.154253 10 6 0 0.756512 -1.222318 -0.535145 11 1 0 0.801797 -1.162003 -1.627477 12 1 0 1.782124 -1.259924 -0.153555 13 1 0 0.245675 -2.150348 -0.256956 14 8 0 0.797850 1.126982 -0.408280 15 1 0 0.362934 1.924509 -0.065789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536286 0.000000 3 H 2.173153 1.094959 0.000000 4 H 2.182313 1.098271 1.775512 0.000000 5 H 2.190796 1.096295 1.778775 1.770209 0.000000 6 C 1.536312 2.531052 3.482906 2.771826 2.809454 7 H 2.173170 3.482912 4.319037 3.769077 3.818488 8 H 2.190750 2.809120 3.818362 3.145753 2.643259 9 H 2.182355 2.772177 3.769167 2.559339 3.146703 10 C 1.530635 2.526268 2.760873 3.484935 2.810822 11 H 2.168100 3.478727 3.756729 4.322834 3.819331 12 H 2.168264 2.759278 2.540942 3.761729 3.145865 13 H 2.177421 2.797762 3.136233 3.809838 2.637636 14 O 1.438728 2.431107 2.666278 2.723607 3.391082 15 H 1.959964 2.583352 2.922267 2.459548 3.596458 6 7 8 9 10 6 C 0.000000 7 H 1.094970 0.000000 8 H 1.096300 1.778769 0.000000 9 H 1.098248 1.775491 1.770274 0.000000 10 C 2.526085 2.760256 2.810825 3.484797 0.000000 11 H 2.759544 2.540743 3.146964 3.761598 1.094932 12 H 3.478738 3.756719 3.819014 4.322972 1.094946 13 H 2.796810 3.134292 2.636774 3.809279 1.095254 14 O 2.431114 2.666561 3.391059 2.723340 2.353086 15 H 2.583828 2.923431 3.596679 2.459760 3.205889 11 12 13 14 15 11 H 0.000000 12 H 1.772872 0.000000 13 H 1.778883 1.778826 0.000000 14 O 2.593436 2.594418 3.326964 0.000000 15 H 3.486836 3.487466 4.081024 0.970825 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 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 0.005409 -0.000078 0.013775 2 6 0 -0.697300 -1.261662 -0.510418 3 1 0 -0.221717 -2.158350 -0.099678 4 1 0 -1.754737 -1.269947 -0.213840 5 1 0 -0.660676 -1.317877 -1.604658 6 6 0 -0.683569 1.269352 -0.509781 7 1 0 -0.197822 2.160621 -0.099114 8 1 0 -0.646772 1.325345 -1.604032 9 1 0 -1.740666 1.289353 -0.212640 10 6 0 1.490479 -0.007843 -0.356833 11 1 0 1.988404 0.875466 0.056341 12 1 0 1.978875 -0.897380 0.054384 13 1 0 1.622750 -0.007418 -1.444071 14 8 0 -0.014095 -0.000325 1.452371 15 1 0 -0.944993 0.004177 1.727886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847320 4.6593203 4.4694676 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7705966363 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.48D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379206/Gau-17380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11361312. 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) = -233.670958148 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=11317231. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.24D-15 2.08D-09 XBig12= 2.82D+01 1.85D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.24D-15 2.08D-09 XBig12= 1.10D+00 2.34D-01. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 9.19D-03 2.10D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 1.38D-05 6.10D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 1.14D-08 1.77D-05. 11 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 4.16D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 1.90D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 239 with 48 vectors. Isotropic polarizability for W= 0.000000 47.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13293 -10.23853 -10.17341 -10.17339 -10.16828 Alpha occ. eigenvalues -- -1.00761 -0.78175 -0.68758 -0.68646 -0.56270 Alpha occ. eigenvalues -- -0.48301 -0.44609 -0.44332 -0.40779 -0.39425 Alpha occ. eigenvalues -- -0.37627 -0.36425 -0.34858 -0.34338 -0.31220 Alpha occ. eigenvalues -- -0.25930 Alpha virt. eigenvalues -- 0.06600 0.11357 0.12943 0.15296 0.15993 Alpha virt. eigenvalues -- 0.16111 0.16730 0.19500 0.20061 0.21753 Alpha virt. eigenvalues -- 0.22469 0.24392 0.25804 0.25884 0.50519 Alpha virt. eigenvalues -- 0.50627 0.55519 0.56998 0.57582 0.61325 Alpha virt. eigenvalues -- 0.65382 0.68921 0.70257 0.73736 0.74016 Alpha virt. eigenvalues -- 0.84065 0.85905 0.88154 0.89271 0.90018 Alpha virt. eigenvalues -- 0.90307 0.91038 0.93495 0.93855 0.96243 Alpha virt. eigenvalues -- 0.97825 0.98545 1.03762 1.06062 1.18196 Alpha virt. eigenvalues -- 1.36960 1.39044 1.42067 1.44262 1.58032 Alpha virt. eigenvalues -- 1.72651 1.74588 1.75539 1.76856 1.83663 Alpha virt. eigenvalues -- 1.86510 1.89307 1.92312 2.08714 2.10061 Alpha virt. eigenvalues -- 2.14812 2.21709 2.21980 2.22392 2.25247 Alpha virt. eigenvalues -- 2.26544 2.29108 2.35546 2.43151 2.59739 Alpha virt. eigenvalues -- 2.62987 2.71521 2.72580 2.90836 3.77009 Alpha virt. eigenvalues -- 4.18031 4.30078 4.31449 4.62631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547558 0.377296 -0.025827 -0.026617 -0.022168 0.377279 2 C 0.377296 5.209393 0.364477 0.358821 0.344729 -0.076957 3 H -0.025827 0.364477 0.559736 -0.030701 -0.026656 0.006160 4 H -0.026617 0.358821 -0.030701 0.593408 -0.029103 -0.006690 5 H -0.022168 0.344729 -0.026656 -0.029103 0.588984 0.000650 6 C 0.377279 -0.076957 0.006160 -0.006690 0.000650 5.209416 7 H -0.025830 0.006159 -0.000195 -0.000088 -0.000137 0.364488 8 H -0.022173 0.000645 -0.000137 0.000135 0.000252 0.344713 9 H -0.026603 -0.006682 -0.000089 0.004505 0.000134 0.358812 10 C 0.394566 -0.067183 -0.006531 0.005820 -0.002141 -0.067232 11 H -0.024273 0.005980 -0.000074 -0.000204 -0.000137 -0.006801 12 H -0.024281 -0.006806 0.004528 -0.000068 0.000293 0.005980 13 H -0.028321 -0.001767 0.000136 -0.000054 0.001518 -0.001775 14 O 0.248254 -0.053122 0.001782 -0.001845 0.003739 -0.053137 15 H -0.022527 -0.005471 -0.000566 0.005055 -0.000123 -0.005467 7 8 9 10 11 12 1 C -0.025830 -0.022173 -0.026603 0.394566 -0.024273 -0.024281 2 C 0.006159 0.000645 -0.006682 -0.067183 0.005980 -0.006806 3 H -0.000195 -0.000137 -0.000089 -0.006531 -0.000074 0.004528 4 H -0.000088 0.000135 0.004505 0.005820 -0.000204 -0.000068 5 H -0.000137 0.000252 0.000134 -0.002141 -0.000137 0.000293 6 C 0.364488 0.344713 0.358812 -0.067232 -0.006801 0.005980 7 H 0.559750 -0.026666 -0.030695 -0.006533 0.004528 -0.000074 8 H -0.026666 0.589026 -0.029092 -0.002135 0.000292 -0.000137 9 H -0.030695 -0.029092 0.593383 0.005820 -0.000069 -0.000204 10 C -0.006533 -0.002135 0.005820 5.148000 0.363932 0.363942 11 H 0.004528 0.000292 -0.000069 0.363932 0.560978 -0.028395 12 H -0.000074 -0.000137 -0.000204 0.363942 -0.028395 0.561043 13 H 0.000137 0.001519 -0.000054 0.360547 -0.028473 -0.028489 14 O 0.001780 0.003739 -0.001844 -0.062975 0.000997 0.000998 15 H -0.000566 -0.000123 0.005053 0.009041 -0.000190 -0.000190 13 14 15 1 C -0.028321 0.248254 -0.022527 2 C -0.001767 -0.053122 -0.005471 3 H 0.000136 0.001782 -0.000566 4 H -0.000054 -0.001845 0.005055 5 H 0.001518 0.003739 -0.000123 6 C -0.001775 -0.053137 -0.005467 7 H 0.000137 0.001780 -0.000566 8 H 0.001519 0.003739 -0.000123 9 H -0.000054 -0.001844 0.005053 10 C 0.360547 -0.062975 0.009041 11 H -0.028473 0.000997 -0.000190 12 H -0.028489 0.000998 -0.000190 13 H 0.585603 0.003431 -0.000330 14 O 0.003431 8.315176 0.225031 15 H -0.000330 0.225031 0.410750 Mulliken charges: 1 1 C 0.303667 2 C -0.449509 3 H 0.153958 4 H 0.127628 5 H 0.140167 6 C -0.449441 7 H 0.153943 8 H 0.140141 9 H 0.127625 10 C -0.436940 11 H 0.151909 12 H 0.151862 13 H 0.136372 14 O -0.632003 15 H 0.380622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303667 2 C -0.027756 6 C -0.027732 10 C 0.003202 14 O -0.251381 APT charges: 1 1 C 0.537977 2 C 0.015014 3 H -0.019746 4 H -0.039707 5 H -0.019428 6 C 0.015012 7 H -0.019760 8 H -0.019453 9 H -0.039697 10 C 0.033992 11 H -0.017403 12 H -0.017463 13 H -0.016457 14 O -0.612280 15 H 0.219401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.537977 2 C -0.063868 6 C -0.063898 10 C -0.017331 14 O -0.392880 Electronic spatial extent (au): = 450.0354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2045 Y= 0.0060 Z= -0.9130 Tot= 1.5114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3981 YY= -33.1783 ZZ= -34.0754 XY= -0.0077 XZ= -2.8201 YZ= 0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4858 YY= -0.2944 ZZ= -1.1914 XY= -0.0077 XZ= -2.8201 YZ= 0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6550 YYY= -0.0300 ZZZ= 4.0538 XYY= 1.5856 XXY= 0.0295 XXZ= 6.1124 XZZ= -5.2695 YZZ= 0.0262 YYZ= 2.8822 XYZ= -0.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.8761 YYYY= -212.2765 ZZZZ= -158.3309 XXXY= -0.0160 XXXZ= -4.1189 YYYX= 0.0043 YYYZ= 0.0027 ZZZX= -11.9340 ZZZY= 0.0532 XXYY= -71.5043 XXZZ= -59.4691 YYZZ= -65.1484 XXYZ= 0.0188 YYXZ= -0.2340 ZZXY= -0.0252 N-N= 1.987705966363D+02 E-N=-9.409670100120D+02 KE= 2.314632790734D+02 Exact polarizability: 48.750 -0.012 46.326 -1.143 0.006 46.051 Approx polarizability: 63.616 -0.024 58.833 -1.188 0.005 65.234 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 --- -16.0968 0.0006 0.0006 0.0006 2.5189 17.3627 Low frequencies --- 200.2883 257.0892 269.1153 Diagonal vibrational polarizability: 1.1315458 33.9672226 5.2422034 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 -- 200.2380 257.0885 269.0995 Red. masses -- 1.0152 1.0517 1.0418 Frc consts -- 0.0240 0.0410 0.0444 IR Inten -- 2.6618 2.2727 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.02 0.01 -0.04 0.00 -0.01 0.02 3 1 0.14 -0.01 -0.22 -0.16 0.02 0.19 -0.24 0.02 0.36 4 1 0.06 -0.11 0.21 -0.06 0.12 -0.32 -0.10 0.18 -0.33 5 1 -0.23 0.15 -0.03 0.31 -0.12 -0.02 0.35 -0.24 0.04 6 6 0.00 0.01 0.01 -0.02 0.01 0.04 0.00 0.01 0.02 7 1 -0.14 -0.01 0.22 0.17 0.02 -0.21 -0.23 -0.02 0.35 8 1 0.23 0.15 0.03 -0.33 -0.13 0.02 0.33 0.23 0.04 9 1 -0.06 -0.11 -0.21 0.07 0.13 0.33 -0.10 -0.17 -0.30 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 11 1 -0.06 0.20 -0.37 -0.04 0.16 -0.29 0.00 0.00 -0.07 12 1 0.06 0.20 0.37 0.05 0.16 0.30 0.00 0.00 -0.05 13 1 0.00 -0.46 0.00 0.00 -0.36 0.00 -0.05 -0.01 -0.05 14 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 15 1 0.00 0.15 0.00 0.00 0.13 0.00 0.02 0.00 0.01 4 5 6 A A A Frequencies -- 313.1153 336.6565 340.1574 Red. masses -- 1.0716 2.3367 2.2936 Frc consts -- 0.0619 0.1560 0.1564 IR Inten -- 85.9263 1.1382 22.8259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 2 6 0.03 -0.02 -0.04 -0.12 0.12 -0.07 -0.12 -0.01 0.08 3 1 0.06 -0.01 -0.07 -0.33 -0.02 -0.13 -0.22 -0.02 0.17 4 1 0.03 -0.07 -0.04 -0.14 0.32 -0.14 -0.10 0.16 0.13 5 1 0.04 0.03 -0.04 -0.08 0.21 -0.08 -0.18 -0.14 0.08 6 6 -0.03 -0.02 0.04 -0.13 -0.12 -0.07 0.11 -0.02 -0.08 7 1 -0.06 -0.01 0.07 -0.34 0.03 -0.12 0.20 -0.02 -0.18 8 1 -0.04 0.03 0.04 -0.10 -0.20 -0.07 0.17 -0.15 -0.09 9 1 -0.03 -0.07 0.04 -0.15 -0.33 -0.13 0.09 0.14 -0.15 10 6 0.00 -0.03 0.00 0.07 -0.01 0.13 0.00 0.19 0.00 11 1 0.04 -0.11 0.12 0.01 -0.02 0.22 -0.21 0.31 0.02 12 1 -0.04 -0.11 -0.12 -0.01 -0.01 0.22 0.22 0.31 -0.01 13 1 0.00 0.10 0.00 0.24 -0.01 0.15 0.01 0.25 0.01 14 8 0.00 0.01 0.00 0.15 0.01 0.00 0.00 -0.17 0.00 15 1 0.00 0.94 0.00 0.18 -0.02 0.12 0.01 0.41 0.00 7 8 9 A A A Frequencies -- 412.8157 459.4619 465.0149 Red. masses -- 2.1698 2.5432 2.9556 Frc consts -- 0.2179 0.3163 0.3766 IR Inten -- 0.4613 8.8741 12.3612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.16 0.15 0.00 0.02 0.00 0.16 0.00 2 6 0.05 0.07 -0.08 -0.02 0.11 0.06 0.11 0.11 0.12 3 1 0.02 -0.02 -0.24 -0.19 0.01 0.03 0.25 0.26 0.28 4 1 0.00 -0.03 -0.25 0.01 0.36 0.17 0.13 0.02 0.19 5 1 0.22 0.34 -0.09 -0.16 0.09 0.05 0.07 -0.09 0.12 6 6 0.05 -0.07 -0.08 -0.02 -0.11 0.06 -0.11 0.11 -0.12 7 1 0.02 0.02 -0.24 -0.19 -0.01 0.03 -0.25 0.27 -0.28 8 1 0.21 -0.34 -0.09 -0.16 -0.09 0.05 -0.07 -0.09 -0.12 9 1 0.00 0.03 -0.25 0.01 -0.36 0.17 -0.13 0.02 -0.19 10 6 -0.09 0.00 -0.09 0.17 0.00 -0.11 0.00 -0.08 0.00 11 1 0.03 0.01 -0.24 0.25 0.01 -0.23 0.26 -0.21 -0.03 12 1 0.03 -0.01 -0.24 0.25 -0.01 -0.23 -0.26 -0.21 0.03 13 1 -0.39 0.00 -0.12 -0.04 0.00 -0.14 0.00 -0.18 0.00 14 8 0.00 0.00 0.17 -0.18 0.00 0.01 0.00 -0.22 0.00 15 1 0.00 0.00 0.17 -0.27 0.00 -0.30 0.00 0.07 0.00 10 11 12 A A A Frequencies -- 749.9802 916.5927 928.7872 Red. masses -- 3.7692 1.6824 1.7817 Frc consts -- 1.2491 0.8328 0.9056 IR Inten -- 2.0266 0.0006 3.5235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.13 0.00 0.12 0.00 0.07 2 6 0.12 0.22 0.08 -0.07 -0.06 -0.11 0.02 -0.09 -0.03 3 1 0.15 0.26 0.13 0.11 0.16 0.17 -0.24 -0.24 -0.06 4 1 0.13 0.24 0.12 -0.02 -0.18 0.08 0.05 0.23 0.08 5 1 0.10 0.19 0.09 -0.19 -0.46 -0.09 -0.17 -0.09 -0.04 6 6 0.12 -0.22 0.08 0.07 -0.06 0.10 0.03 0.09 -0.03 7 1 0.14 -0.26 0.13 -0.11 0.16 -0.17 -0.23 0.25 -0.06 8 1 0.10 -0.19 0.09 0.18 -0.46 0.09 -0.17 0.10 -0.04 9 1 0.13 -0.25 0.12 0.02 -0.18 -0.08 0.05 -0.23 0.08 10 6 -0.24 0.00 0.05 0.00 0.07 0.00 -0.09 0.00 0.12 11 1 -0.30 0.00 0.11 0.30 -0.08 -0.05 0.07 0.04 -0.16 12 1 -0.30 0.00 0.11 -0.31 -0.08 0.05 0.07 -0.04 -0.16 13 1 -0.19 0.00 0.06 0.00 -0.10 0.00 -0.64 0.00 0.06 14 8 0.01 0.00 -0.19 0.00 0.01 0.00 0.02 0.00 -0.07 15 1 0.03 0.00 -0.14 0.00 -0.03 0.00 0.01 0.00 -0.11 13 14 15 A A A Frequencies -- 941.1714 969.5865 1039.6903 Red. masses -- 2.5447 1.2031 1.3660 Frc consts -- 1.3281 0.6664 0.8700 IR Inten -- 35.7801 0.0016 10.4409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.18 0.00 -0.01 0.00 -0.07 0.00 -0.01 2 6 -0.05 -0.02 0.08 -0.07 0.04 0.00 -0.02 0.06 -0.05 3 1 0.03 -0.08 -0.15 0.27 0.25 0.08 0.17 0.27 0.19 4 1 -0.13 -0.28 -0.22 -0.08 -0.37 -0.08 0.03 -0.08 0.10 5 1 0.26 0.35 0.07 0.15 -0.05 0.01 -0.06 -0.24 -0.04 6 6 -0.05 0.02 0.08 0.07 0.04 0.00 -0.02 -0.06 -0.05 7 1 0.03 0.08 -0.15 -0.27 0.26 -0.08 0.17 -0.28 0.19 8 1 0.26 -0.35 0.07 -0.15 -0.05 -0.01 -0.06 0.24 -0.03 9 1 -0.13 0.28 -0.22 0.08 -0.37 0.08 0.03 0.08 0.10 10 6 0.12 0.00 0.02 0.00 -0.08 0.00 0.07 0.00 0.09 11 1 0.22 0.01 -0.11 -0.38 0.12 0.04 0.25 0.04 -0.22 12 1 0.22 -0.01 -0.11 0.38 0.11 -0.04 0.26 -0.04 -0.22 13 1 -0.10 0.00 0.00 0.00 0.15 0.00 -0.41 0.00 0.02 14 8 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.06 0.00 -0.05 0.00 -0.01 0.00 0.10 0.00 0.33 16 17 18 A A A Frequencies -- 1056.9653 1176.7056 1255.2456 Red. masses -- 1.4065 1.4545 2.6064 Frc consts -- 0.9258 1.1866 2.4196 IR Inten -- 1.8754 53.7994 50.9490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.14 0.00 0.02 0.06 0.00 0.32 2 6 0.07 0.04 -0.08 0.08 -0.03 0.00 -0.01 0.02 -0.10 3 1 -0.04 0.09 0.17 -0.17 -0.16 -0.02 -0.01 0.14 0.19 4 1 0.16 0.30 0.24 0.09 0.31 0.08 0.06 -0.09 0.19 5 1 -0.23 -0.30 -0.06 -0.11 0.07 -0.01 -0.13 -0.36 -0.08 6 6 -0.07 0.04 0.08 0.08 0.03 0.00 -0.01 -0.02 -0.10 7 1 0.04 0.09 -0.17 -0.17 0.16 -0.02 -0.01 -0.14 0.19 8 1 0.23 -0.30 0.06 -0.11 -0.07 -0.01 -0.13 0.36 -0.08 9 1 -0.15 0.30 -0.25 0.09 -0.31 0.08 0.06 0.09 0.19 10 6 0.00 -0.08 0.00 0.04 0.00 -0.04 -0.03 0.00 -0.11 11 1 -0.32 0.08 0.04 0.02 -0.02 0.03 -0.13 -0.10 0.25 12 1 0.32 0.08 -0.04 0.02 0.02 0.02 -0.13 0.10 0.25 13 1 0.00 0.11 0.00 0.19 0.00 -0.03 0.40 0.00 -0.04 14 8 0.00 0.03 0.00 -0.04 0.00 -0.04 0.00 0.00 -0.07 15 1 0.00 0.00 0.00 0.19 0.00 0.72 0.01 0.00 -0.04 19 20 21 A A A Frequencies -- 1273.1463 1388.1095 1424.5804 Red. masses -- 2.6995 1.5066 1.2755 Frc consts -- 2.5780 1.7104 1.5251 IR Inten -- 26.2304 35.8266 9.4165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.18 0.00 -0.03 0.00 -0.04 0.00 2 6 0.02 -0.09 0.02 -0.04 0.02 0.02 0.04 0.09 0.03 3 1 -0.22 -0.29 -0.16 0.05 -0.02 -0.15 -0.25 -0.20 -0.24 4 1 -0.04 0.04 -0.15 -0.05 -0.15 -0.05 -0.02 -0.35 -0.16 5 1 -0.15 0.02 -0.01 0.13 -0.11 0.03 -0.15 -0.39 0.04 6 6 -0.02 -0.09 -0.02 -0.04 -0.02 0.02 -0.04 0.09 -0.03 7 1 0.22 -0.30 0.16 0.05 0.02 -0.15 0.26 -0.21 0.24 8 1 0.15 0.02 0.01 0.13 0.11 0.03 0.15 -0.39 -0.04 9 1 0.04 0.04 0.15 -0.05 0.15 -0.05 0.02 -0.35 0.16 10 6 0.00 -0.13 0.00 0.02 0.00 -0.03 0.00 0.01 0.00 11 1 -0.39 0.12 -0.03 -0.27 0.06 0.17 0.01 -0.01 0.03 12 1 0.39 0.12 0.03 -0.27 -0.06 0.17 -0.01 -0.01 -0.03 13 1 0.00 0.30 0.00 -0.28 0.00 -0.05 0.00 -0.06 0.00 14 8 0.00 -0.03 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.17 0.00 0.68 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1431.1764 1452.4121 1503.4041 Red. masses -- 1.4054 1.2500 1.0483 Frc consts -- 1.6960 1.5536 1.3961 IR Inten -- 21.6783 2.0743 0.0200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.01 -0.03 0.00 0.02 0.00 0.01 0.00 2 6 0.06 0.06 0.02 -0.02 -0.06 -0.03 0.03 -0.02 0.00 3 1 -0.24 -0.15 -0.08 0.15 0.16 0.23 0.01 0.08 0.20 4 1 0.00 -0.21 -0.16 0.03 0.23 0.15 -0.06 -0.04 -0.26 5 1 -0.24 -0.21 0.02 0.09 0.30 -0.04 -0.33 0.16 -0.02 6 6 0.06 -0.06 0.02 -0.02 0.06 -0.03 -0.03 -0.01 0.00 7 1 -0.24 0.16 -0.08 0.14 -0.16 0.23 -0.01 0.08 -0.20 8 1 -0.24 0.21 0.02 0.09 -0.30 -0.04 0.33 0.16 0.02 9 1 0.00 0.21 -0.16 0.03 -0.23 0.15 0.06 -0.05 0.25 10 6 0.11 0.00 -0.02 0.10 0.00 -0.03 0.00 0.04 0.00 11 1 -0.29 0.15 0.12 -0.29 0.11 0.18 -0.14 -0.04 0.31 12 1 -0.29 -0.14 0.12 -0.29 -0.11 0.18 0.14 -0.04 -0.31 13 1 -0.37 0.00 -0.07 -0.39 0.00 -0.08 0.00 -0.51 0.00 14 8 0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.06 0.00 -0.24 -0.03 0.00 -0.12 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1511.6859 1515.3372 1527.0767 Red. masses -- 1.0467 1.0446 1.0597 Frc consts -- 1.4093 1.4132 1.4560 IR Inten -- 0.0228 0.0348 2.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.05 0.00 2 6 0.02 0.01 -0.04 0.00 0.01 -0.02 -0.02 0.00 -0.01 3 1 -0.37 -0.03 0.33 -0.24 -0.07 0.10 -0.08 -0.09 -0.13 4 1 0.08 -0.34 0.22 0.08 -0.19 0.28 0.07 0.01 0.31 5 1 0.02 0.25 -0.03 0.21 0.08 -0.01 0.34 -0.08 0.01 6 6 -0.02 0.01 0.04 0.00 -0.01 -0.02 0.02 0.00 0.01 7 1 0.37 -0.04 -0.33 -0.23 0.07 0.09 0.08 -0.10 0.14 8 1 -0.02 0.26 0.04 0.21 -0.08 -0.01 -0.34 -0.08 -0.01 9 1 -0.08 -0.35 -0.23 0.09 0.18 0.28 -0.07 0.01 -0.31 10 6 0.00 -0.01 0.00 0.01 0.00 0.04 0.00 0.03 0.00 11 1 0.03 0.01 -0.06 -0.22 0.28 -0.32 -0.16 -0.03 0.31 12 1 -0.03 0.01 0.06 -0.22 -0.28 -0.32 0.16 -0.03 -0.31 13 1 0.00 0.10 0.00 0.25 0.00 0.05 0.00 -0.49 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1534.9252 1545.3767 3034.7799 Red. masses -- 1.0848 1.0583 1.0383 Frc consts -- 1.5058 1.4892 5.6340 IR Inten -- 4.7412 6.0195 16.8924 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.01 -0.01 0.02 -0.03 -0.02 -0.01 3 1 -0.03 0.11 0.33 0.30 0.06 -0.19 -0.14 0.24 -0.12 4 1 -0.07 -0.16 -0.29 -0.07 0.28 -0.19 0.51 -0.01 -0.15 5 1 -0.39 0.27 -0.03 -0.08 -0.17 0.02 -0.02 0.01 0.36 6 6 0.02 0.02 0.00 -0.01 0.01 0.02 0.03 -0.02 0.01 7 1 -0.03 -0.11 0.33 0.30 -0.06 -0.19 0.15 0.24 0.12 8 1 -0.39 -0.26 -0.03 -0.08 0.17 0.02 0.02 0.01 -0.36 9 1 -0.06 0.16 -0.29 -0.07 -0.27 -0.19 -0.51 0.00 0.15 10 6 -0.02 0.00 0.01 0.02 0.00 0.03 0.00 0.00 0.00 11 1 -0.05 0.07 -0.11 -0.23 0.27 -0.26 0.00 0.00 0.00 12 1 -0.05 -0.07 -0.11 -0.23 -0.26 -0.26 0.00 0.00 0.00 13 1 0.12 0.00 0.03 0.22 0.00 0.04 0.00 0.00 0.00 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.00 0.15 -0.01 0.00 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3040.8575 3058.6503 3097.1782 Red. masses -- 1.0377 1.0355 1.0991 Frc consts -- 5.6534 5.7079 6.2116 IR Inten -- 36.1404 7.7475 3.3624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.04 -0.02 -0.04 3 1 -0.14 0.25 -0.12 0.03 -0.05 0.02 -0.08 0.17 -0.09 4 1 0.48 0.00 -0.14 -0.13 0.00 0.04 -0.43 0.00 0.12 5 1 -0.02 0.01 0.35 0.00 0.00 -0.06 -0.01 0.02 0.50 6 6 -0.03 0.02 -0.01 0.01 0.00 0.00 -0.04 -0.02 0.04 7 1 -0.14 -0.25 -0.12 0.03 0.05 0.02 0.08 0.17 0.09 8 1 -0.02 -0.01 0.35 0.00 0.00 -0.06 0.01 0.02 -0.50 9 1 0.48 0.00 -0.14 -0.13 0.00 0.04 0.43 0.00 -0.12 10 6 -0.01 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 11 1 0.05 0.10 0.05 0.24 0.45 0.21 -0.01 -0.01 -0.01 12 1 0.05 -0.10 0.05 0.24 -0.45 0.21 0.01 -0.01 0.01 13 1 0.01 0.00 -0.14 0.06 0.00 -0.58 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3104.9207 3124.5233 3125.0520 Red. masses -- 1.0984 1.1031 1.1027 Frc consts -- 6.2390 6.3452 6.3449 IR Inten -- 62.8340 5.1150 4.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.02 -0.04 0.03 -0.03 0.04 0.03 -0.03 0.04 3 1 -0.09 0.19 -0.10 -0.23 0.43 -0.20 -0.23 0.43 -0.20 4 1 -0.44 0.00 0.12 -0.08 -0.01 0.03 -0.10 -0.01 0.04 5 1 -0.01 0.02 0.48 0.02 -0.02 -0.31 0.02 -0.02 -0.30 6 6 0.05 0.02 -0.04 -0.03 -0.04 -0.04 0.02 0.03 0.03 7 1 -0.10 -0.19 -0.10 0.27 0.48 0.22 -0.21 -0.37 -0.17 8 1 -0.01 -0.02 0.48 -0.02 -0.02 0.35 0.02 0.02 -0.26 9 1 -0.44 0.01 0.12 0.10 -0.01 -0.04 -0.08 0.01 0.03 10 6 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.05 11 1 -0.03 -0.05 -0.02 -0.12 -0.22 -0.10 0.10 0.18 0.07 12 1 -0.03 0.05 -0.02 0.11 -0.19 0.09 0.11 -0.22 0.09 13 1 0.00 0.00 -0.04 0.00 0.01 -0.03 -0.05 0.00 0.46 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3132.6358 3133.4770 3726.1977 Red. masses -- 1.1025 1.1026 1.0659 Frc consts -- 6.3746 6.3785 8.7195 IR Inten -- 40.7266 57.6453 4.0818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.02 0.01 -0.02 0.03 0.00 0.00 0.00 3 1 0.11 -0.20 0.09 -0.14 0.26 -0.12 0.00 0.00 0.00 4 1 0.05 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.13 0.01 -0.02 -0.25 0.00 0.00 0.00 6 6 0.01 0.01 0.01 0.01 0.02 0.03 0.00 0.00 0.00 7 1 -0.09 -0.16 -0.07 -0.15 -0.27 -0.12 0.00 0.00 0.00 8 1 0.01 0.01 -0.10 0.01 0.02 -0.26 0.00 0.00 0.00 9 1 -0.04 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.09 0.00 0.02 0.01 0.07 0.00 0.00 0.00 11 1 -0.29 -0.51 -0.25 -0.17 -0.31 -0.13 0.00 0.00 0.00 12 1 0.30 -0.54 0.26 -0.13 0.25 -0.10 0.00 0.00 0.00 13 1 0.00 0.02 0.04 0.08 0.00 -0.64 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.95 0.00 0.30 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.238941 387.340016 403.793332 X 0.986516 -0.002124 -0.163652 Y 0.002361 0.999996 0.001251 Z 0.163648 -0.001620 0.986517 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22483 0.22361 0.21450 Rotational constants (GHZ): 4.68473 4.65932 4.46947 Zero-point vibrational energy 357527.2 (Joules/Mol) 85.45104 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 288.10 369.89 387.17 450.50 484.37 (Kelvin) 489.41 593.95 661.06 669.05 1079.05 1318.77 1336.32 1354.13 1395.02 1495.88 1520.74 1693.01 1806.02 1831.77 1997.18 2049.65 2059.14 2089.69 2163.06 2174.98 2180.23 2197.12 2208.41 2223.45 4366.37 4375.11 4400.71 4456.14 4467.28 4495.49 4496.25 4507.16 4508.37 5361.16 Zero-point correction= 0.136175 (Hartree/Particle) Thermal correction to Energy= 0.142902 Thermal correction to Enthalpy= 0.143846 Thermal correction to Gibbs Free Energy= 0.107173 Sum of electronic and zero-point Energies= -233.534783 Sum of electronic and thermal Energies= -233.528056 Sum of electronic and thermal Enthalpies= -233.527112 Sum of electronic and thermal Free Energies= -233.563786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.672 24.788 77.185 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.602 Vibrational 87.895 18.827 12.759 Vibration 1 0.638 1.840 2.131 Vibration 2 0.667 1.751 1.681 Vibration 3 0.673 1.730 1.602 Vibration 4 0.701 1.649 1.346 Vibration 5 0.717 1.602 1.228 Vibration 6 0.720 1.595 1.211 Vibration 7 0.777 1.442 0.917 Vibration 8 0.817 1.340 0.768 Vibration 9 0.822 1.328 0.752 Q Log10(Q) Ln(Q) Total Bot 0.505953D-49 -49.295890 -113.507981 Total V=0 0.218819D+14 13.340086 30.716683 Vib (Bot) 0.229787D-61 -61.638674 -141.928291 Vib (Bot) 1 0.995701D+00 -0.001871 -0.004308 Vib (Bot) 2 0.756582D+00 -0.121144 -0.278944 Vib (Bot) 3 0.718508D+00 -0.143568 -0.330578 Vib (Bot) 4 0.602813D+00 -0.219818 -0.506149 Vib (Bot) 5 0.552718D+00 -0.257496 -0.592908 Vib (Bot) 6 0.545826D+00 -0.262946 -0.605456 Vib (Bot) 7 0.427670D+00 -0.368892 -0.849404 Vib (Bot) 8 0.370354D+00 -0.431382 -0.993295 Vib (Bot) 9 0.364248D+00 -0.438603 -1.009920 Vib (V=0) 0.993807D+01 0.997302 2.296373 Vib (V=0) 1 0.161419D+01 0.207955 0.478834 Vib (V=0) 2 0.140687D+01 0.148255 0.341369 Vib (V=0) 3 0.137536D+01 0.138416 0.318715 Vib (V=0) 4 0.128319D+01 0.108290 0.249347 Vib (V=0) 5 0.124532D+01 0.095280 0.219390 Vib (V=0) 6 0.124022D+01 0.093499 0.215289 Vib (V=0) 7 0.115795D+01 0.063691 0.146653 Vib (V=0) 8 0.112222D+01 0.050079 0.115312 Vib (V=0) 9 0.111861D+01 0.048678 0.112086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.878693D+05 4.943837 11.383606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012736 -0.000018147 -0.000011071 2 6 0.000003950 0.000013630 0.000001704 3 1 0.000001638 -0.000000265 0.000003694 4 1 0.000007862 0.000005850 -0.000002522 5 1 -0.000002193 0.000006031 -0.000001417 6 6 0.000010441 0.000004754 -0.000006784 7 1 0.000000537 0.000000388 0.000001579 8 1 -0.000005726 0.000009258 0.000002902 9 1 0.000001259 0.000007974 0.000000094 10 6 0.000002214 -0.000000716 0.000012183 11 1 -0.000005068 -0.000015323 -0.000001523 12 1 -0.000006321 -0.000004025 0.000001567 13 1 -0.000008756 -0.000000751 0.000003944 14 8 -0.000013190 0.000026195 0.000017755 15 1 0.000026089 -0.000034853 -0.000022103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034853 RMS 0.000011036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039832 RMS 0.000005582 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 --- 0.00190 0.00298 0.00337 0.00379 0.03943 Eigenvalues --- 0.04597 0.04608 0.04614 0.04751 0.04772 Eigenvalues --- 0.04819 0.06293 0.06528 0.11820 0.11995 Eigenvalues --- 0.12475 0.12619 0.13079 0.14181 0.14539 Eigenvalues --- 0.15039 0.15197 0.17066 0.18217 0.19469 Eigenvalues --- 0.26951 0.27623 0.28938 0.33211 0.33400 Eigenvalues --- 0.33796 0.33943 0.34105 0.34123 0.34549 Eigenvalues --- 0.34575 0.34802 0.36228 0.50024 Angle between quadratic step and forces= 79.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028121 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90316 0.00000 0.00000 0.00002 0.00002 2.90318 R2 2.90321 0.00000 0.00000 -0.00003 -0.00003 2.90318 R3 2.89248 0.00000 0.00000 -0.00002 -0.00002 2.89246 R4 2.71880 0.00000 0.00000 0.00001 0.00001 2.71881 R5 2.06917 0.00000 0.00000 0.00001 0.00001 2.06918 R6 2.07543 0.00000 0.00000 -0.00001 -0.00001 2.07542 R7 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R8 2.06919 0.00000 0.00000 -0.00001 -0.00001 2.06918 R9 2.07171 0.00000 0.00000 0.00000 0.00000 2.07171 R10 2.07539 0.00000 0.00000 0.00001 0.00001 2.07540 R11 2.06912 0.00000 0.00000 0.00001 0.00001 2.06914 R12 2.06915 0.00000 0.00000 -0.00001 -0.00001 2.06914 R13 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R14 1.83459 -0.00004 0.00000 -0.00008 -0.00008 1.83451 A1 1.93599 0.00000 0.00000 0.00002 0.00002 1.93601 A2 1.93586 0.00000 0.00000 -0.00003 -0.00003 1.93583 A3 1.91223 0.00000 0.00000 -0.00005 -0.00005 1.91217 A4 1.93563 0.00001 0.00000 0.00009 0.00009 1.93572 A5 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91218 A6 1.82891 0.00000 0.00000 -0.00001 -0.00001 1.82890 A7 1.92392 0.00001 0.00000 0.00004 0.00004 1.92396 A8 1.93313 0.00000 0.00000 0.00001 0.00001 1.93314 A9 1.94700 -0.00001 0.00000 -0.00004 -0.00004 1.94696 A10 1.88674 0.00000 0.00000 -0.00002 -0.00002 1.88672 A11 1.89432 0.00000 0.00000 -0.00001 -0.00001 1.89431 A12 1.87687 0.00000 0.00000 0.00002 0.00002 1.87689 A13 1.92390 0.00000 0.00000 0.00000 0.00000 1.92390 A14 1.94690 0.00000 0.00000 0.00004 0.00004 1.94694 A15 1.93318 0.00000 0.00000 -0.00001 -0.00001 1.93317 A16 1.89429 0.00000 0.00000 0.00001 0.00001 1.89430 A17 1.88672 0.00000 0.00000 0.00001 0.00001 1.88674 A18 1.87699 0.00000 0.00000 -0.00005 -0.00005 1.87694 A19 1.92384 0.00001 0.00000 0.00009 0.00009 1.92393 A20 1.92405 -0.00001 0.00000 -0.00008 -0.00008 1.92398 A21 1.93641 0.00000 0.00000 0.00000 0.00000 1.93641 A22 1.88686 0.00000 0.00000 0.00000 0.00000 1.88686 A23 1.89585 0.00000 0.00000 -0.00004 -0.00004 1.89580 A24 1.89574 0.00000 0.00000 0.00003 0.00003 1.89577 A25 1.87210 0.00000 0.00000 0.00001 0.00001 1.87211 D1 -3.10328 0.00000 0.00000 -0.00021 -0.00021 -3.10348 D2 -1.01596 0.00000 0.00000 -0.00020 -0.00020 -1.01616 D3 1.07406 0.00000 0.00000 -0.00019 -0.00019 1.07387 D4 1.02068 0.00000 0.00000 -0.00032 -0.00032 1.02036 D5 3.10800 0.00000 0.00000 -0.00031 -0.00031 3.10768 D6 -1.08517 0.00000 0.00000 -0.00030 -0.00030 -1.08547 D7 -0.98998 0.00000 0.00000 -0.00026 -0.00026 -0.99024 D8 1.09733 0.00000 0.00000 -0.00025 -0.00025 1.09709 D9 -3.09583 0.00000 0.00000 -0.00024 -0.00024 -3.09607 D10 3.10395 0.00000 0.00000 -0.00022 -0.00022 3.10374 D11 -1.07350 0.00000 0.00000 -0.00018 -0.00018 -1.07368 D12 1.01664 0.00000 0.00000 -0.00023 -0.00023 1.01641 D13 -1.01987 0.00000 0.00000 -0.00017 -0.00017 -1.02004 D14 1.08586 0.00000 0.00000 -0.00014 -0.00014 1.08573 D15 -3.10718 0.00000 0.00000 -0.00019 -0.00019 -3.10737 D16 0.99065 0.00000 0.00000 -0.00015 -0.00015 0.99050 D17 3.09638 0.00000 0.00000 -0.00011 -0.00011 3.09627 D18 -1.09666 0.00000 0.00000 -0.00016 -0.00016 -1.09683 D19 -3.10194 0.00000 0.00000 -0.00054 -0.00054 -3.10248 D20 -1.02028 0.00000 0.00000 -0.00053 -0.00053 -1.02081 D21 1.08049 0.00000 0.00000 -0.00054 -0.00054 1.07994 D22 1.02181 0.00000 0.00000 -0.00062 -0.00062 1.02120 D23 3.10347 0.00000 0.00000 -0.00061 -0.00061 3.10286 D24 -1.07895 0.00000 0.00000 -0.00062 -0.00062 -1.07957 D25 -1.03999 0.00000 0.00000 -0.00063 -0.00063 -1.04062 D26 1.04166 0.00000 0.00000 -0.00062 -0.00062 1.04104 D27 -3.14075 0.00000 0.00000 -0.00063 -0.00063 -3.14138 D28 -1.06328 0.00000 0.00000 -0.00042 -0.00042 -1.06370 D29 1.06433 0.00000 0.00000 -0.00044 -0.00044 1.06389 D30 -3.14121 0.00000 0.00000 -0.00035 -0.00035 -3.14156 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-8.846047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5363 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5306 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4387 -DE/DX = 0.0 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0963 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(14,15) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9239 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9167 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5625 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.9032 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5615 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.7888 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2324 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7601 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.5551 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.1023 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5368 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5365 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.2313 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.5492 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.763 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.535 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1013 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5436 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.2281 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.2402 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.9483 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.109 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.624 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.618 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.2635 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.8046 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.2103 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.5389 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.4808 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 178.075 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.1757 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -56.7216 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8727 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -177.3781 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.8435 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.5069 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.2494 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -58.4342 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.2154 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -178.0283 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 56.7599 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.4095 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8342 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.7278 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.4578 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.9074 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 58.5457 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.8157 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -61.8191 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.5871 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.683 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9518 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9214 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 60.9817 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:50:01 2019.