Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379421/Gau-13379.inp" -scrdir="/scratch/webmo-13362/379421/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13380. 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 10-Jun-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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 O 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.5 B8 1.05 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 -60. D2 180. D3 -60. D4 60. D5 180. D6 -62. D7 60. D8 120. D9 -120. D10 180. D11 -60. D12 60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,11) 1.09 estimate D2E/DX2 ! ! R7 R(2,12) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.5 estimate D2E/DX2 ! ! R10 R(3,10) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D16 D(12,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(12,2,3,8) -60.0 estimate D2E/DX2 ! ! D18 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -180.0 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(10,3,4,6) 180.0 estimate D2E/DX2 ! ! D27 D(10,3,4,7) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,8,9) -62.0 estimate D2E/DX2 ! ! D29 D(4,3,8,9) 178.0 estimate D2E/DX2 ! ! D30 D(10,3,8,9) 58.0 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 8 0 1.451926 0.000000 3.553333 9 1 0 0.987173 0.874074 3.903333 10 1 0 1.965757 0.889981 1.690000 11 1 0 -0.513831 0.889981 1.903333 12 1 0 -0.513831 -0.889981 1.903333 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 O 3.838524 2.482257 1.500000 2.482257 2.716389 9 H 4.120015 2.706263 2.098214 3.397992 3.669387 10 H 2.740870 2.163046 1.090000 2.163046 2.488748 11 H 2.163046 1.090000 2.163046 3.462461 4.294772 12 H 2.163046 1.090000 2.163046 2.740870 3.737486 13 H 1.090000 2.163046 3.462461 3.934374 4.963762 14 H 1.090000 2.163046 2.740870 3.317082 4.122426 15 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 O 2.716389 3.426188 0.000000 9 H 3.686108 4.229245 1.050000 0.000000 10 H 3.059760 2.488748 2.127933 2.420067 0.000000 11 H 3.737486 3.737486 2.716389 2.500653 2.488748 12 H 2.514809 3.080996 2.716389 3.060213 3.059760 13 H 4.122426 3.538097 4.635583 4.798751 3.737486 14 H 3.960606 2.835819 4.124605 4.292872 2.514809 15 H 2.835819 1.888280 4.124605 4.641162 3.080996 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.488748 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.059760 2.488748 1.779963 1.779963 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 -1.996026 -0.060402 0.116339 2 6 0 -0.680896 -0.743803 -0.301987 3 6 0 0.507895 -0.008456 0.344264 4 6 0 0.520099 1.458526 -0.124154 5 1 0 1.361516 1.978999 0.333258 6 1 0 0.618160 1.492666 -1.209197 7 1 0 -0.410739 1.942232 0.171934 8 8 0 1.788865 -0.674105 -0.063196 9 1 0 1.795160 -1.664366 0.285866 10 1 0 0.409834 -0.042595 1.429308 11 1 0 -0.689534 -1.782121 0.029556 12 1 0 -0.582836 -0.709663 -1.387031 13 1 0 -2.837443 -0.580875 -0.341073 14 1 0 -2.094086 -0.094542 1.201382 15 1 0 -1.987388 0.977916 -0.215204 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4895321 3.5078002 2.6448272 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 191.6611168088 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= 3.97D-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) = -233.652936876 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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 -- -19.13695 -10.23276 -10.17843 -10.17493 -10.17209 Alpha occ. eigenvalues -- -0.96995 -0.78802 -0.71507 -0.63689 -0.56728 Alpha occ. eigenvalues -- -0.49250 -0.46587 -0.42691 -0.39720 -0.39435 Alpha occ. eigenvalues -- -0.37476 -0.36458 -0.34274 -0.33587 -0.30726 Alpha occ. eigenvalues -- -0.25411 Alpha virt. eigenvalues -- 0.06028 0.09710 0.12494 0.13553 0.15207 Alpha virt. eigenvalues -- 0.16723 0.17193 0.18318 0.19778 0.21141 Alpha virt. eigenvalues -- 0.22740 0.24404 0.25434 0.26818 0.51327 Alpha virt. eigenvalues -- 0.52994 0.54180 0.56046 0.57290 0.60412 Alpha virt. eigenvalues -- 0.64569 0.66245 0.68544 0.71289 0.78862 Alpha virt. eigenvalues -- 0.80262 0.84066 0.87223 0.89177 0.89745 Alpha virt. eigenvalues -- 0.91380 0.91913 0.92995 0.96145 0.96924 Alpha virt. eigenvalues -- 0.99233 1.03343 1.04774 1.07222 1.17243 Alpha virt. eigenvalues -- 1.35161 1.38435 1.40687 1.48337 1.59268 Alpha virt. eigenvalues -- 1.62904 1.68694 1.74068 1.79719 1.84511 Alpha virt. eigenvalues -- 1.88308 1.92477 1.95792 1.97142 2.01964 Alpha virt. eigenvalues -- 2.07581 2.14266 2.19321 2.23826 2.28858 Alpha virt. eigenvalues -- 2.30300 2.31659 2.33982 2.43974 2.52607 Alpha virt. eigenvalues -- 2.53621 2.61569 2.75678 2.90061 3.72609 Alpha virt. eigenvalues -- 4.16428 4.25664 4.39537 4.53885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123754 0.321861 -0.039322 -0.009470 0.000261 -0.000040 2 C 0.321861 5.102437 0.372728 -0.050916 0.005923 -0.008540 3 C -0.039322 0.372728 4.719824 0.374894 -0.026809 -0.030226 4 C -0.009470 -0.050916 0.374894 5.135758 0.366120 0.368918 5 H 0.000261 0.005923 -0.026809 0.366120 0.554974 -0.027803 6 H -0.000040 -0.008540 -0.030226 0.368918 -0.027803 0.555440 7 H -0.001132 -0.006060 -0.027982 0.365875 -0.025956 -0.029530 8 O 0.003404 -0.042550 0.226328 -0.040093 0.001622 0.001492 9 H -0.000066 -0.003425 -0.017582 0.005780 -0.000143 -0.000110 10 H -0.000003 -0.063198 0.368283 -0.056147 -0.004537 0.006124 11 H -0.034709 0.366552 -0.034889 0.005996 -0.000189 -0.000019 12 H -0.035570 0.368181 -0.030873 -0.010454 -0.000063 0.006599 13 H 0.367765 -0.024828 0.003993 0.000327 -0.000003 -0.000075 14 H 0.378148 -0.038509 -0.003877 -0.001278 -0.000058 0.000153 15 H 0.382617 -0.038178 -0.008329 0.001469 -0.000151 0.000790 7 8 9 10 11 12 1 C -0.001132 0.003404 -0.000066 -0.000003 -0.034709 -0.035570 2 C -0.006060 -0.042550 -0.003425 -0.063198 0.366552 0.368181 3 C -0.027982 0.226328 -0.017582 0.368283 -0.034889 -0.030873 4 C 0.365875 -0.040093 0.005780 -0.056147 0.005996 -0.010454 5 H -0.025956 0.001622 -0.000143 -0.004537 -0.000189 -0.000063 6 H -0.029530 0.001492 -0.000110 0.006124 -0.000019 0.006599 7 H 0.565884 0.002365 -0.000221 -0.000107 -0.000019 0.000369 8 O 0.002365 8.305521 0.212718 -0.034129 -0.000948 0.002591 9 H -0.000221 0.212718 0.435503 -0.004201 0.005216 -0.000559 10 H -0.000107 -0.034129 -0.004201 0.662677 -0.005167 0.006672 11 H -0.000019 -0.000948 0.005216 -0.005167 0.614131 -0.035662 12 H 0.000369 0.002591 -0.000559 0.006672 -0.035662 0.584918 13 H 0.000127 -0.000058 -0.000004 -0.000186 -0.003230 -0.002977 14 H 0.000939 0.000004 -0.000004 0.006572 -0.004451 0.005387 15 H 0.003842 0.000012 0.000013 -0.000117 0.005315 -0.004163 13 14 15 1 C 0.367765 0.378148 0.382617 2 C -0.024828 -0.038509 -0.038178 3 C 0.003993 -0.003877 -0.008329 4 C 0.000327 -0.001278 0.001469 5 H -0.000003 -0.000058 -0.000151 6 H -0.000075 0.000153 0.000790 7 H 0.000127 0.000939 0.003842 8 O -0.000058 0.000004 0.000012 9 H -0.000004 -0.000004 0.000013 10 H -0.000186 0.006572 -0.000117 11 H -0.003230 -0.004451 0.005315 12 H -0.002977 0.005387 -0.004163 13 H 0.569420 -0.029005 -0.027421 14 H -0.029005 0.574866 -0.032469 15 H -0.027421 -0.032469 0.563786 Mulliken charges: 1 1 C -0.457499 2 C -0.261477 3 C 0.153839 4 C -0.456779 5 H 0.156812 6 H 0.156827 7 H 0.151608 8 O -0.638279 9 H 0.367086 10 H 0.117464 11 H 0.122075 12 H 0.145603 13 H 0.146154 14 H 0.143582 15 H 0.152985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014779 2 C 0.006201 3 C 0.271303 4 C 0.008468 8 O -0.271193 Electronic spatial extent (au): = 518.6687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3480 Y= -0.6330 Z= 0.7918 Tot= 1.6866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9669 YY= -29.5874 ZZ= -32.6530 XY= -1.2257 XZ= 1.5250 YZ= -1.1651 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8978 YY= 3.4817 ZZ= 0.4161 XY= -1.2257 XZ= 1.5250 YZ= -1.1651 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0885 YYY= -10.4813 ZZZ= -0.1513 XYY= 8.5536 XXY= -3.8650 XXZ= 1.6989 XZZ= 2.1530 YZZ= -0.9958 YYZ= 2.0127 XYZ= -1.7683 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.7673 YYYY= -195.9365 ZZZZ= -69.1374 XXXY= -7.2719 XXXZ= 6.7520 YYYX= -19.6350 YYYZ= -2.6848 ZZZX= -0.4655 ZZZY= -1.3248 XXYY= -86.3509 XXZZ= -78.0944 YYZZ= -46.8472 XXYZ= -2.0507 YYXZ= 3.7035 ZZXY= -1.3397 N-N= 1.916611168088D+02 E-N=-9.266910775907D+02 KE= 2.312961277401D+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 -0.008097915 0.000656952 0.011112728 2 6 0.015303579 0.002308494 -0.011073261 3 6 -0.017786150 -0.008326101 0.027307797 4 6 0.001493304 0.013435777 0.016588706 5 1 0.003088480 -0.003065051 0.000193254 6 1 -0.000183143 -0.003892139 0.000622696 7 1 0.004237082 -0.001354600 0.000829324 8 8 -0.015271682 0.036568977 -0.009949913 9 1 0.024463860 -0.046473969 -0.026724457 10 1 0.003491385 0.005485582 -0.000342872 11 1 -0.004522451 0.002585739 0.003406124 12 1 -0.002061715 -0.001378641 0.004933551 13 1 -0.001649400 0.000581777 -0.005334315 14 1 0.001259689 0.002152632 -0.005441352 15 1 -0.003764922 0.000714570 -0.006128010 ------------------------------------------------------------------- Cartesian Forces: Max 0.046473969 RMS 0.012969381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058428164 RMS 0.010839815 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 --- 0.00237 0.00237 0.00237 0.00369 0.03840 Eigenvalues --- 0.04513 0.04830 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.06707 0.07655 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.19564 0.21948 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.39877 RFO step: Lambda=-2.90297963D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.16528273 RMS(Int)= 0.00677250 Iteration 2 RMS(Cart)= 0.00877159 RMS(Int)= 0.00110922 Iteration 3 RMS(Cart)= 0.00002290 RMS(Int)= 0.00110903 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00110903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00578 0.00000 0.01836 0.01836 2.92853 R2 2.05980 0.00333 0.00000 0.00882 0.00882 2.06862 R3 2.05980 0.00417 0.00000 0.01102 0.01102 2.07082 R4 2.05980 -0.00032 0.00000 -0.00085 -0.00085 2.05896 R5 2.91018 0.00617 0.00000 0.01960 0.01960 2.92977 R6 2.05980 0.00538 0.00000 0.01423 0.01423 2.07403 R7 2.05980 0.00374 0.00000 0.00989 0.00989 2.06969 R8 2.91018 -0.00618 0.00000 -0.01962 -0.01962 2.89056 R9 2.83459 -0.03668 0.00000 -0.10369 -0.10369 2.73090 R10 2.05980 0.00624 0.00000 0.01650 0.01650 2.07630 R11 2.05980 0.00297 0.00000 0.00786 0.00786 2.06766 R12 2.05980 0.00347 0.00000 0.00919 0.00919 2.06899 R13 2.05980 -0.00083 0.00000 -0.00219 -0.00219 2.05762 R14 1.98421 -0.05843 0.00000 -0.13623 -0.13623 1.84798 A1 1.91063 0.00371 0.00000 0.01649 0.01628 1.92692 A2 1.91063 0.00411 0.00000 0.02297 0.02248 1.93311 A3 1.91063 0.00802 0.00000 0.04415 0.04355 1.95419 A4 1.91063 -0.00464 0.00000 -0.02817 -0.02825 1.88238 A5 1.91063 -0.00637 0.00000 -0.03612 -0.03643 1.87420 A6 1.91063 -0.00483 0.00000 -0.01931 -0.02013 1.89051 A7 1.91063 0.02799 0.00000 0.12442 0.12357 2.03421 A8 1.91063 -0.00938 0.00000 -0.04253 -0.04132 1.86932 A9 1.91063 -0.00431 0.00000 0.01017 0.00863 1.91926 A10 1.91063 -0.00826 0.00000 -0.03936 -0.03876 1.87187 A11 1.91063 -0.00879 0.00000 -0.02488 -0.02853 1.88211 A12 1.91063 0.00275 0.00000 -0.02781 -0.02918 1.88145 A13 1.91063 0.02518 0.00000 0.12208 0.12145 2.03208 A14 1.91063 -0.00183 0.00000 -0.00421 -0.00054 1.91009 A15 1.91063 -0.00717 0.00000 -0.00817 -0.01044 1.90019 A16 1.91063 -0.01833 0.00000 -0.09590 -0.09631 1.81432 A17 1.91063 -0.00249 0.00000 0.00073 -0.00301 1.90763 A18 1.91063 0.00464 0.00000 -0.01452 -0.01615 1.89448 A19 1.91063 0.00298 0.00000 0.01309 0.01302 1.92366 A20 1.91063 0.00150 0.00000 0.00899 0.00886 1.91949 A21 1.91063 0.00398 0.00000 0.02253 0.02235 1.93299 A22 1.91063 -0.00285 0.00000 -0.01811 -0.01813 1.89250 A23 1.91063 -0.00391 0.00000 -0.02278 -0.02290 1.88774 A24 1.91063 -0.00170 0.00000 -0.00371 -0.00394 1.90669 A25 1.91063 -0.01525 0.00000 -0.08049 -0.08049 1.83014 D1 3.14159 0.00167 0.00000 0.04179 0.04288 -3.09871 D2 -1.04720 0.00294 0.00000 0.04373 0.04359 -1.00360 D3 1.04720 -0.00206 0.00000 -0.01015 -0.01092 1.03627 D4 -1.04720 0.00078 0.00000 0.03145 0.03229 -1.01491 D5 1.04720 0.00205 0.00000 0.03339 0.03301 1.08020 D6 3.14159 -0.00296 0.00000 -0.02049 -0.02151 3.12008 D7 1.04720 0.00228 0.00000 0.04890 0.05006 1.09726 D8 3.14159 0.00356 0.00000 0.05084 0.05078 -3.09081 D9 -1.04720 -0.00145 0.00000 -0.00304 -0.00374 -1.05094 D10 -1.04720 -0.00847 0.00000 -0.09888 -0.09871 -1.14591 D11 3.14159 -0.00031 0.00000 -0.05360 -0.05421 3.08738 D12 1.04720 -0.00048 0.00000 -0.02824 -0.02798 1.01922 D13 3.14159 -0.00906 0.00000 -0.09888 -0.09806 3.04354 D14 1.04720 -0.00091 0.00000 -0.05360 -0.05356 0.99364 D15 -1.04720 -0.00108 0.00000 -0.02823 -0.02732 -1.07452 D16 1.04720 -0.00199 0.00000 -0.02548 -0.02578 1.02142 D17 -1.04720 0.00617 0.00000 0.01980 0.01872 -1.02848 D18 3.14159 0.00600 0.00000 0.04517 0.04495 -3.09664 D19 3.14159 0.00186 0.00000 0.04218 0.04390 -3.09769 D20 -1.04720 0.00111 0.00000 0.03351 0.03516 -1.01204 D21 1.04720 0.00239 0.00000 0.04827 0.05000 1.09720 D22 -1.04720 0.00381 0.00000 0.05305 0.05139 -0.99581 D23 1.04720 0.00306 0.00000 0.04439 0.04264 1.08984 D24 -3.14159 0.00434 0.00000 0.05914 0.05749 -3.08411 D25 1.04720 -0.00326 0.00000 -0.02302 -0.02301 1.02419 D26 3.14159 -0.00401 0.00000 -0.03168 -0.03175 3.10984 D27 -1.04720 -0.00273 0.00000 -0.01693 -0.01691 -1.06410 D28 -1.08210 0.00865 0.00000 0.04057 0.04085 -1.04125 D29 3.10669 -0.00984 0.00000 -0.04764 -0.04699 3.05969 D30 1.01229 0.00159 0.00000 0.01909 0.01816 1.03045 Item Value Threshold Converged? Maximum Force 0.058428 0.000450 NO RMS Force 0.010840 0.000300 NO Maximum Displacement 0.487077 0.001800 NO RMS Displacement 0.163895 0.001200 NO Predicted change in Energy=-1.669372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140604 0.078240 -0.052838 2 6 0 0.020499 -0.005262 1.486216 3 6 0 1.471815 -0.048688 2.029761 4 6 0 2.295203 -1.287778 1.674204 5 1 0 3.281971 -1.233600 2.143822 6 1 0 1.789230 -2.189268 2.034803 7 1 0 2.435639 -1.361611 0.596983 8 8 0 1.444406 -0.051343 3.474629 9 1 0 0.986141 0.777470 3.718286 10 1 0 2.004888 0.850734 1.691996 11 1 0 -0.459155 0.886399 1.909827 12 1 0 -0.508064 -0.884210 1.870417 13 1 0 -1.199275 0.147219 -0.322565 14 1 0 0.365476 0.965924 -0.448747 15 1 0 0.266335 -0.799771 -0.553460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549714 0.000000 3 C 2.636897 1.550370 0.000000 4 C 3.283570 2.618104 1.529619 0.000000 5 H 4.273202 3.546613 2.166493 1.094161 0.000000 6 H 3.636495 2.863432 2.163992 1.094863 1.775799 7 H 3.021997 2.909179 2.169235 1.088843 1.767874 8 O 3.869376 2.446103 1.445130 2.343962 2.558403 9 H 3.997480 2.554852 1.941528 3.187030 3.434265 10 H 2.871293 2.170916 1.098732 2.158201 2.485868 11 H 2.146310 1.097531 2.148817 3.516966 4.306411 12 H 2.181799 1.095234 2.154857 2.838956 3.815912 13 H 1.094667 2.186958 3.564623 4.272900 5.298235 14 H 1.095830 2.192326 2.897659 3.648280 4.479427 15 H 1.089552 2.202716 2.947938 3.052367 4.069103 6 7 8 9 10 6 H 0.000000 7 H 1.780502 0.000000 8 O 2.600524 3.313638 0.000000 9 H 3.504369 4.052067 0.977909 0.000000 10 H 3.066862 2.505808 2.075009 2.269155 0.000000 11 H 3.811900 3.893192 2.636571 2.317600 2.473909 12 H 2.647217 3.242674 2.660695 2.899732 3.058887 13 H 4.466265 4.041625 4.631107 4.636996 3.849681 14 H 4.260322 3.285810 4.194258 4.217215 2.698837 15 H 3.308930 2.518941 4.263038 4.610165 3.284631 11 12 13 14 15 11 H 0.000000 12 H 1.771723 0.000000 13 H 2.465307 2.520077 0.000000 14 H 2.499842 3.092668 1.770493 0.000000 15 H 3.072016 2.545978 1.760146 1.771574 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 -2.114630 0.126330 0.095601 2 6 0 -0.801135 -0.602906 -0.284607 3 6 0 0.506198 -0.042489 0.332207 4 6 0 0.920688 1.361676 -0.110796 5 1 0 1.874556 1.637096 0.349060 6 1 0 1.039700 1.390798 -1.198782 7 1 0 0.174983 2.096486 0.188467 8 8 0 1.619570 -0.875142 -0.062122 9 1 0 1.402678 -1.763959 0.283230 10 1 0 0.421712 -0.067595 1.427398 11 1 0 -0.900182 -1.642813 0.052076 12 1 0 -0.680861 -0.613452 -1.373166 13 1 0 -2.975067 -0.376075 -0.357755 14 1 0 -2.258999 0.125342 1.181879 15 1 0 -2.121808 1.159640 -0.249860 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6988794 3.3035228 2.5405818 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 191.0288444131 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= 3.98D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379421/Gau-13380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997294 -0.000870 0.004202 0.073390 Ang= -8.43 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) = -233.664685565 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0098 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 0.002699974 0.001196965 0.009856135 2 6 0.006638042 -0.001803839 -0.008269131 3 6 -0.000675900 -0.005410900 0.008157051 4 6 -0.005362124 0.004098968 -0.002512567 5 1 -0.000887905 0.000853804 0.000938139 6 1 -0.000078858 -0.000618028 -0.000308047 7 1 0.000368639 -0.001940980 -0.004527257 8 8 -0.006459750 0.011432475 -0.005058129 9 1 0.002997812 -0.006623575 0.002868768 10 1 0.001407101 0.001568917 -0.003197141 11 1 -0.001544188 -0.000340566 0.003136116 12 1 -0.001351186 -0.000057569 0.001357950 13 1 -0.000419057 0.000538724 0.000325958 14 1 0.000379877 0.000040914 -0.001159687 15 1 0.002287524 -0.002935309 -0.001608158 ------------------------------------------------------------------- Cartesian Forces: Max 0.011432475 RMS 0.003958826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009504794 RMS 0.002953961 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= -1.17D-02 DEPred=-1.67D-02 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1619D+00 Trust test= 7.04D-01 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.00369 0.03169 Eigenvalues --- 0.03906 0.04716 0.04871 0.05351 0.05516 Eigenvalues --- 0.05526 0.05605 0.07723 0.08836 0.12612 Eigenvalues --- 0.15757 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16450 0.17153 0.20567 0.24749 Eigenvalues --- 0.28057 0.28519 0.29121 0.32491 0.34532 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35352 0.37984 RFO step: Lambda=-1.94882209D-03 EMin= 2.36822335D-03 Quartic linear search produced a step of -0.12787. Iteration 1 RMS(Cart)= 0.03976763 RMS(Int)= 0.00054298 Iteration 2 RMS(Cart)= 0.00072623 RMS(Int)= 0.00010480 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92853 -0.00795 -0.00235 -0.02033 -0.02268 2.90585 R2 2.06862 0.00036 -0.00113 0.00272 0.00159 2.07021 R3 2.07082 0.00063 -0.00141 0.00384 0.00244 2.07325 R4 2.05896 0.00395 0.00011 0.00967 0.00978 2.06873 R5 2.92977 -0.00950 -0.00251 -0.02480 -0.02731 2.90246 R6 2.07403 0.00161 -0.00182 0.00695 0.00513 2.07916 R7 2.06969 0.00117 -0.00126 0.00497 0.00370 2.07340 R8 2.89056 -0.00365 0.00251 -0.01512 -0.01261 2.87795 R9 2.73090 -0.00213 0.01326 -0.02713 -0.01387 2.71703 R10 2.07630 0.00295 -0.00211 0.01076 0.00865 2.08495 R11 2.06766 -0.00036 -0.00101 0.00073 -0.00027 2.06739 R12 2.06899 0.00045 -0.00118 0.00301 0.00183 2.07083 R13 2.05762 0.00466 0.00028 0.01115 0.01143 2.06905 R14 1.84798 -0.00631 0.01742 -0.04194 -0.02452 1.82346 A1 1.92692 -0.00059 -0.00208 0.00110 -0.00096 1.92596 A2 1.93311 0.00142 -0.00287 0.01150 0.00869 1.94180 A3 1.95419 -0.00059 -0.00557 0.00522 -0.00027 1.95391 A4 1.88238 -0.00032 0.00361 -0.00678 -0.00316 1.87923 A5 1.87420 0.00077 0.00466 -0.00212 0.00257 1.87677 A6 1.89051 -0.00070 0.00257 -0.00996 -0.00729 1.88322 A7 2.03421 -0.00765 -0.01580 -0.00375 -0.01941 2.01480 A8 1.86932 0.00382 0.00528 0.01756 0.02271 1.89203 A9 1.91926 0.00224 -0.00110 0.00679 0.00580 1.92506 A10 1.87187 0.00151 0.00496 -0.00092 0.00409 1.87597 A11 1.88211 0.00249 0.00365 -0.00223 0.00188 1.88398 A12 1.88145 -0.00224 0.00373 -0.01930 -0.01545 1.86600 A13 2.03208 -0.00818 -0.01553 -0.01683 -0.03254 1.99955 A14 1.91009 0.00015 0.00007 0.00464 0.00458 1.91468 A15 1.90019 0.00234 0.00134 -0.00763 -0.00651 1.89368 A16 1.81432 0.00609 0.01232 0.01580 0.02827 1.84260 A17 1.90763 0.00093 0.00038 -0.00781 -0.00761 1.90001 A18 1.89448 -0.00096 0.00207 0.01517 0.01743 1.91191 A19 1.92366 -0.00227 -0.00167 -0.00967 -0.01132 1.91233 A20 1.91949 0.00038 -0.00113 0.00190 0.00075 1.92024 A21 1.93299 0.00218 -0.00286 0.01828 0.01545 1.94844 A22 1.89250 0.00044 0.00232 -0.00531 -0.00302 1.88948 A23 1.88774 0.00054 0.00293 0.00194 0.00492 1.89266 A24 1.90669 -0.00130 0.00050 -0.00766 -0.00715 1.89954 A25 1.83014 0.00849 0.01029 0.02928 0.03957 1.86971 D1 -3.09871 -0.00011 -0.00548 0.00471 -0.00088 -3.09959 D2 -1.00360 -0.00020 -0.00557 0.01437 0.00876 -0.99485 D3 1.03627 0.00048 0.00140 0.00492 0.00644 1.04271 D4 -1.01491 0.00002 -0.00413 0.00434 0.00014 -1.01477 D5 1.08020 -0.00008 -0.00422 0.01400 0.00977 1.08998 D6 3.12008 0.00060 0.00275 0.00455 0.00746 3.12754 D7 1.09726 -0.00030 -0.00640 0.00322 -0.00330 1.09396 D8 -3.09081 -0.00039 -0.00649 0.01288 0.00634 -3.08447 D9 -1.05094 0.00029 0.00048 0.00343 0.00402 -1.04691 D10 -1.14591 0.00243 0.01262 0.02162 0.03415 -1.11176 D11 3.08738 -0.00020 0.00693 0.00875 0.01574 3.10312 D12 1.01922 -0.00050 0.00358 -0.00780 -0.00419 1.01503 D13 3.04354 0.00129 0.01254 0.00207 0.01443 3.05797 D14 0.99364 -0.00134 0.00685 -0.01080 -0.00398 0.98966 D15 -1.07452 -0.00164 0.00349 -0.02735 -0.02390 -1.09842 D16 1.02142 0.00189 0.00330 0.02611 0.02939 1.05081 D17 -1.02848 -0.00074 -0.00239 0.01324 0.01099 -1.01749 D18 -3.09664 -0.00104 -0.00575 -0.00331 -0.00894 -3.10558 D19 -3.09769 -0.00029 -0.00561 -0.00666 -0.01233 -3.11002 D20 -1.01204 -0.00093 -0.00450 -0.01808 -0.02259 -1.03463 D21 1.09720 -0.00089 -0.00639 -0.01453 -0.02094 1.07626 D22 -0.99581 -0.00045 -0.00657 0.00083 -0.00564 -1.00145 D23 1.08984 -0.00109 -0.00545 -0.01059 -0.01591 1.07393 D24 -3.08411 -0.00105 -0.00735 -0.00704 -0.01426 -3.09837 D25 1.02419 0.00196 0.00294 0.02282 0.02564 1.04984 D26 3.10984 0.00132 0.00406 0.01140 0.01538 3.12522 D27 -1.06410 0.00136 0.00216 0.01495 0.01703 -1.04708 D28 -1.04125 -0.00249 -0.00522 0.04237 0.03718 -1.00407 D29 3.05969 0.00352 0.00601 0.05036 0.05638 3.11608 D30 1.03045 -0.00014 -0.00232 0.04473 0.04236 1.07282 Item Value Threshold Converged? Maximum Force 0.009505 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.111139 0.001800 NO RMS Displacement 0.040048 0.001200 NO Predicted change in Energy=-1.176211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102145 0.058175 -0.031672 2 6 0 0.027703 0.001097 1.499484 3 6 0 1.465381 -0.033362 2.038870 4 6 0 2.261102 -1.269714 1.641858 5 1 0 3.256464 -1.225561 2.093720 6 1 0 1.758279 -2.172552 2.006418 7 1 0 2.376827 -1.343728 0.555617 8 8 0 1.443876 -0.033373 3.476498 9 1 0 0.963284 0.756181 3.753504 10 1 0 1.996395 0.863773 1.677678 11 1 0 -0.463092 0.890028 1.923116 12 1 0 -0.502454 -0.874741 1.894043 13 1 0 -1.156384 0.122787 -0.322444 14 1 0 0.410937 0.936888 -0.441890 15 1 0 0.318333 -0.831443 -0.511466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537711 0.000000 3 C 2.598588 1.535918 0.000000 4 C 3.185738 2.573578 1.522944 0.000000 5 H 4.176784 3.504669 2.152284 1.094017 0.000000 6 H 3.548398 2.824292 2.159392 1.095834 1.774534 7 H 2.907841 2.866675 2.178953 1.094893 1.775806 8 O 3.834817 2.432143 1.437788 2.358453 2.572715 9 H 3.993734 2.554618 1.953317 3.201192 3.455555 10 H 2.823958 2.156782 1.103307 2.150144 2.475112 11 H 2.154869 1.100246 2.141274 3.487811 4.282513 12 H 2.176914 1.097194 2.145057 2.803006 3.780530 13 H 1.095510 2.176302 3.531832 4.180521 5.208562 14 H 1.097119 2.188951 2.864858 3.554463 4.382069 15 H 1.094726 2.195794 2.908070 2.933128 3.946509 6 7 8 9 10 6 H 0.000000 7 H 1.781677 0.000000 8 O 2.614588 3.334513 0.000000 9 H 3.501686 4.078506 0.964934 0.000000 10 H 3.063337 2.505356 2.084682 2.321195 0.000000 11 H 3.784286 3.863270 2.627202 2.324389 2.471842 12 H 2.609186 3.209609 2.645802 2.875047 3.051801 13 H 4.380347 3.924950 4.606267 4.637622 3.806516 14 H 4.180689 3.171900 4.166790 4.235455 2.647941 15 H 3.195583 2.374552 4.219908 4.596356 3.237592 11 12 13 14 15 11 H 0.000000 12 H 1.765448 0.000000 13 H 2.472216 2.517042 0.000000 14 H 2.521781 3.094005 1.770176 0.000000 15 H 3.082415 2.542054 1.766657 1.772121 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 -2.076034 0.086149 0.096095 2 6 0 -0.769162 -0.631334 -0.280546 3 6 0 0.508637 -0.040056 0.333184 4 6 0 0.827370 1.380324 -0.114350 5 1 0 1.765345 1.707195 0.344159 6 1 0 0.947878 1.412525 -1.203061 7 1 0 0.037717 2.081495 0.174785 8 8 0 1.644306 -0.831348 -0.055851 9 1 0 1.475653 -1.734583 0.238802 10 1 0 0.408115 -0.053801 1.431816 11 1 0 -0.840316 -1.678579 0.049239 12 1 0 -0.644410 -0.647677 -1.370503 13 1 0 -2.934763 -0.427309 -0.350099 14 1 0 -2.223691 0.099028 1.183156 15 1 0 -2.090837 1.121995 -0.257781 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7039703 3.3997976 2.5968370 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 192.2049675770 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= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379421/Gau-13380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.001368 -0.000478 -0.015497 Ang= 1.78 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) = -233.665999079 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000228174 0.000446500 0.002988182 2 6 0.000972394 -0.000483669 -0.003380248 3 6 -0.001105470 0.000096883 0.003398758 4 6 -0.000548516 0.000215110 -0.000427235 5 1 0.000221627 -0.000553581 0.000090441 6 1 0.000080206 -0.000309779 -0.000226933 7 1 -0.000144612 0.000208992 0.000220628 8 8 0.003393269 -0.003083500 -0.004454892 9 1 -0.002588145 0.003945881 0.001985299 10 1 0.000626777 0.000367575 -0.000437114 11 1 -0.001118822 -0.000494694 0.000610059 12 1 -0.000594836 0.000013324 0.000267183 13 1 0.000166941 0.000192511 -0.000421339 14 1 0.000150462 -0.000209029 -0.000227474 15 1 0.000260548 -0.000352523 0.000014685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004454892 RMS 0.001537487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005077645 RMS 0.000941022 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= -1.31D-03 DEPred=-1.18D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3429D-01 Trust test= 1.12D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00246 0.00371 0.03226 Eigenvalues --- 0.03952 0.04686 0.04895 0.05320 0.05428 Eigenvalues --- 0.05489 0.05686 0.07408 0.08769 0.12511 Eigenvalues --- 0.15340 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16126 0.16407 0.17490 0.20017 0.22199 Eigenvalues --- 0.26869 0.28535 0.29059 0.31643 0.34636 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.35297 0.44385 RFO step: Lambda=-3.88990447D-04 EMin= 2.36710059D-03 Quartic linear search produced a step of 0.10071. Iteration 1 RMS(Cart)= 0.02878595 RMS(Int)= 0.00039369 Iteration 2 RMS(Cart)= 0.00062921 RMS(Int)= 0.00003196 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00003196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90585 -0.00242 -0.00228 -0.00878 -0.01106 2.89479 R2 2.07021 -0.00003 0.00016 -0.00029 -0.00013 2.07008 R3 2.07325 -0.00001 0.00025 -0.00027 -0.00002 2.07323 R4 2.06873 0.00037 0.00098 0.00091 0.00189 2.07063 R5 2.90246 -0.00003 -0.00275 0.00025 -0.00251 2.89996 R6 2.07916 0.00034 0.00052 0.00067 0.00119 2.08036 R7 2.07340 0.00037 0.00037 0.00088 0.00125 2.07465 R8 2.87795 0.00026 -0.00127 0.00159 0.00032 2.87827 R9 2.71703 -0.00248 -0.00140 -0.00612 -0.00752 2.70951 R10 2.08495 0.00074 0.00087 0.00179 0.00266 2.08761 R11 2.06739 0.00021 -0.00003 0.00052 0.00049 2.06789 R12 2.07083 0.00015 0.00018 0.00025 0.00044 2.07126 R13 2.06905 -0.00024 0.00115 -0.00098 0.00017 2.06922 R14 1.82346 0.00508 -0.00247 0.01642 0.01395 1.83741 A1 1.92596 0.00071 -0.00010 0.00561 0.00551 1.93146 A2 1.94180 0.00024 0.00087 0.00068 0.00155 1.94335 A3 1.95391 -0.00049 -0.00003 -0.00454 -0.00457 1.94934 A4 1.87923 -0.00035 -0.00032 -0.00045 -0.00078 1.87845 A5 1.87677 -0.00006 0.00026 0.00074 0.00101 1.87778 A6 1.88322 -0.00008 -0.00073 -0.00205 -0.00279 1.88043 A7 2.01480 -0.00227 -0.00195 -0.01086 -0.01279 2.00201 A8 1.89203 0.00070 0.00229 0.00452 0.00685 1.89887 A9 1.92506 0.00064 0.00058 0.00179 0.00237 1.92743 A10 1.87597 0.00097 0.00041 0.00808 0.00853 1.88449 A11 1.88398 0.00085 0.00019 0.00489 0.00507 1.88905 A12 1.86600 -0.00082 -0.00156 -0.00839 -0.00996 1.85604 A13 1.99955 -0.00211 -0.00328 -0.01231 -0.01565 1.98390 A14 1.91468 0.00139 0.00046 0.01063 0.01117 1.92584 A15 1.89368 0.00049 -0.00066 0.00237 0.00157 1.89524 A16 1.84260 0.00044 0.00285 0.00420 0.00712 1.84972 A17 1.90001 0.00043 -0.00077 -0.00210 -0.00298 1.89704 A18 1.91191 -0.00064 0.00176 -0.00271 -0.00098 1.91094 A19 1.91233 0.00079 -0.00114 0.00617 0.00502 1.91736 A20 1.92024 0.00039 0.00008 0.00220 0.00227 1.92250 A21 1.94844 -0.00056 0.00156 -0.00499 -0.00343 1.94501 A22 1.88948 -0.00046 -0.00030 -0.00156 -0.00188 1.88760 A23 1.89266 -0.00008 0.00050 0.00017 0.00068 1.89333 A24 1.89954 -0.00009 -0.00072 -0.00198 -0.00271 1.89683 A25 1.86971 0.00101 0.00399 0.00682 0.01080 1.88051 D1 -3.09959 -0.00005 -0.00009 0.03616 0.03608 -3.06351 D2 -0.99485 0.00021 0.00088 0.04275 0.04362 -0.95122 D3 1.04271 -0.00001 0.00065 0.03629 0.03693 1.07965 D4 -1.01477 0.00013 0.00001 0.03973 0.03975 -0.97502 D5 1.08998 0.00040 0.00098 0.04632 0.04729 1.13727 D6 3.12754 0.00017 0.00075 0.03985 0.04061 -3.11504 D7 1.09396 -0.00014 -0.00033 0.03443 0.03411 1.12807 D8 -3.08447 0.00012 0.00064 0.04102 0.04165 -3.04283 D9 -1.04691 -0.00010 0.00041 0.03455 0.03496 -1.01195 D10 -1.11176 0.00020 0.00344 -0.04521 -0.04180 -1.15356 D11 3.10312 0.00002 0.00159 -0.05011 -0.04850 3.05462 D12 1.01503 -0.00031 -0.00042 -0.05450 -0.05492 0.96011 D13 3.05797 0.00007 0.00145 -0.04995 -0.04851 3.00946 D14 0.98966 -0.00011 -0.00040 -0.05484 -0.05521 0.93445 D15 -1.09842 -0.00044 -0.00241 -0.05924 -0.06163 -1.16005 D16 1.05081 0.00011 0.00296 -0.04670 -0.04377 1.00704 D17 -1.01749 -0.00007 0.00111 -0.05160 -0.05047 -1.06796 D18 -3.10558 -0.00040 -0.00090 -0.05599 -0.05689 3.12072 D19 -3.11002 -0.00036 -0.00124 0.03764 0.03644 -3.07358 D20 -1.03463 -0.00021 -0.00228 0.04083 0.03861 -0.99603 D21 1.07626 -0.00043 -0.00211 0.03652 0.03446 1.11071 D22 -1.00145 0.00043 -0.00057 0.04652 0.04593 -0.95552 D23 1.07393 0.00058 -0.00160 0.04972 0.04810 1.12203 D24 -3.09837 0.00036 -0.00144 0.04540 0.04395 -3.05441 D25 1.04984 0.00013 0.00258 0.04455 0.04710 1.09693 D26 3.12522 0.00028 0.00155 0.04775 0.04927 -3.10870 D27 -1.04708 0.00006 0.00171 0.04343 0.04512 -1.00196 D28 -1.00407 -0.00075 0.00374 0.01401 0.01779 -0.98628 D29 3.11608 0.00071 0.00568 0.02016 0.02582 -3.14129 D30 1.07282 0.00029 0.00427 0.02168 0.02593 1.09875 Item Value Threshold Converged? Maximum Force 0.005078 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.089954 0.001800 NO RMS Displacement 0.028804 0.001200 NO Predicted change in Energy=-2.168564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095396 0.065640 -0.021512 2 6 0 0.024460 -0.019246 1.503288 3 6 0 1.464337 -0.028300 2.033992 4 6 0 2.252060 -1.272091 1.643665 5 1 0 3.241783 -1.246707 2.109763 6 1 0 1.733361 -2.172451 1.992467 7 1 0 2.381133 -1.339925 0.558432 8 8 0 1.467485 0.007281 3.467356 9 1 0 0.969130 0.794531 3.745351 10 1 0 1.989706 0.860967 1.642094 11 1 0 -0.496291 0.842426 1.948561 12 1 0 -0.485604 -0.916089 1.878519 13 1 0 -1.145411 0.147456 -0.322789 14 1 0 0.432577 0.943006 -0.415359 15 1 0 0.321177 -0.822044 -0.510495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531856 0.000000 3 C 2.581993 1.534592 0.000000 4 C 3.173781 2.559594 1.523114 0.000000 5 H 4.171493 3.496518 2.156286 1.094278 0.000000 6 H 3.522714 2.792119 2.161361 1.096065 1.773724 7 H 2.906053 2.861966 2.176730 1.094985 1.776524 8 O 3.823376 2.437332 1.433809 2.361821 2.561967 9 H 3.981677 2.565440 1.962405 3.214641 3.465076 10 H 2.783483 2.157830 1.104714 2.149132 2.495736 11 H 2.155296 1.100877 2.146980 3.481030 4.285284 12 H 2.173975 1.097858 2.148164 2.770685 3.749159 13 H 1.095442 2.175073 3.520808 4.174309 5.206579 14 H 1.097107 2.184878 2.829715 3.529412 4.366088 15 H 1.095729 2.188115 2.900217 2.927671 3.946648 6 7 8 9 10 6 H 0.000000 7 H 1.780214 0.000000 8 O 2.645226 3.333400 0.000000 9 H 3.529821 4.087311 0.972318 0.000000 10 H 3.064327 2.484243 2.081605 2.338735 0.000000 11 H 3.750035 3.869714 2.619279 2.319096 2.504884 12 H 2.552496 3.184406 2.681711 2.920194 3.056302 13 H 4.362305 3.927513 4.605657 4.630308 3.768132 14 H 4.146774 3.155458 4.125784 4.197791 2.581568 15 H 3.175324 2.377861 4.221979 4.598412 3.201587 11 12 13 14 15 11 H 0.000000 12 H 1.759942 0.000000 13 H 2.462392 2.532238 0.000000 14 H 2.541856 3.092113 1.769609 0.000000 15 H 3.079882 2.523317 1.768062 1.771119 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 -2.065296 0.074535 0.113729 2 6 0 -0.766781 -0.620330 -0.307703 3 6 0 0.505181 -0.042552 0.327323 4 6 0 0.818199 1.380388 -0.116681 5 1 0 1.769270 1.704314 0.316886 6 1 0 0.907981 1.424234 -1.208182 7 1 0 0.036762 2.079322 0.199298 8 8 0 1.646449 -0.830030 -0.037636 9 1 0 1.473156 -1.747114 0.234996 10 1 0 0.386364 -0.052690 1.425581 11 1 0 -0.829377 -1.684955 -0.034601 12 1 0 -0.651280 -0.587616 -1.398978 13 1 0 -2.934174 -0.437799 -0.313539 14 1 0 -2.182596 0.074120 1.204547 15 1 0 -2.095516 1.116178 -0.224927 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7015302 3.4160734 2.6125990 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 192.4288752168 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= 3.79D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379421/Gau-13380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003505 -0.000868 -0.001317 Ang= -0.44 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) = -233.666173799 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000217494 -0.000398016 -0.000000476 2 6 -0.000220461 0.000321234 -0.000293621 3 6 -0.000395425 0.001228041 0.002033949 4 6 0.000197108 -0.000418849 0.000252611 5 1 0.000143872 -0.000103580 -0.000130005 6 1 0.000111480 -0.000185175 0.000001580 7 1 -0.000071027 0.000201400 0.000310574 8 8 -0.000179722 0.000785958 -0.000239069 9 1 0.000955038 -0.001721444 -0.001217951 10 1 -0.000073877 0.000064517 -0.000238233 11 1 -0.000089085 0.000054408 0.000017815 12 1 -0.000163159 -0.000012752 0.000107309 13 1 0.000101034 -0.000070304 -0.000428455 14 1 0.000040103 0.000048809 -0.000056862 15 1 -0.000138385 0.000205754 -0.000119165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033949 RMS 0.000542093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002239314 RMS 0.000433676 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-04 DEPred=-2.17D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2462D-01 Trust test= 8.06D-01 RLast= 2.42D-01 DXMaxT set to 7.25D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00237 0.00329 0.00362 0.03227 Eigenvalues --- 0.03676 0.04601 0.04946 0.05325 0.05441 Eigenvalues --- 0.05449 0.05657 0.07258 0.08672 0.12432 Eigenvalues --- 0.13579 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16166 0.16384 0.17076 0.20667 0.21500 Eigenvalues --- 0.26090 0.28510 0.29046 0.32940 0.34639 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.37163 0.46357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.55765510D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86859 0.13141 Iteration 1 RMS(Cart)= 0.01583422 RMS(Int)= 0.00009803 Iteration 2 RMS(Cart)= 0.00012694 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89479 0.00059 0.00145 -0.00228 -0.00083 2.89396 R2 2.07008 0.00002 0.00002 0.00025 0.00027 2.07036 R3 2.07323 0.00008 0.00000 0.00052 0.00053 2.07376 R4 2.07063 -0.00017 -0.00025 0.00057 0.00032 2.07095 R5 2.89996 0.00092 0.00033 0.00124 0.00157 2.90153 R6 2.08036 0.00010 -0.00016 0.00113 0.00097 2.08133 R7 2.07465 0.00012 -0.00016 0.00107 0.00090 2.07555 R8 2.87827 0.00051 -0.00004 0.00076 0.00072 2.87899 R9 2.70951 -0.00148 0.00099 -0.00910 -0.00811 2.70139 R10 2.08761 0.00010 -0.00035 0.00181 0.00146 2.08907 R11 2.06789 0.00007 -0.00006 0.00047 0.00041 2.06829 R12 2.07126 0.00010 -0.00006 0.00067 0.00061 2.07187 R13 2.06922 -0.00032 -0.00002 -0.00031 -0.00033 2.06889 R14 1.83741 -0.00224 -0.00183 -0.00442 -0.00625 1.83116 A1 1.93146 0.00057 -0.00072 0.00553 0.00480 1.93626 A2 1.94335 -0.00012 -0.00020 0.00044 0.00024 1.94359 A3 1.94934 0.00020 0.00060 0.00024 0.00084 1.95018 A4 1.87845 -0.00021 0.00010 -0.00175 -0.00165 1.87680 A5 1.87778 -0.00038 -0.00013 -0.00198 -0.00212 1.87566 A6 1.88043 -0.00011 0.00037 -0.00283 -0.00246 1.87796 A7 2.00201 -0.00010 0.00168 -0.00299 -0.00131 2.00070 A8 1.89887 0.00007 -0.00090 0.00333 0.00242 1.90130 A9 1.92743 -0.00002 -0.00031 0.00022 -0.00009 1.92734 A10 1.88449 0.00005 -0.00112 0.00299 0.00186 1.88636 A11 1.88905 0.00007 -0.00067 0.00087 0.00020 1.88925 A12 1.85604 -0.00006 0.00131 -0.00455 -0.00324 1.85280 A13 1.98390 0.00014 0.00206 -0.00411 -0.00205 1.98185 A14 1.92584 0.00069 -0.00147 0.00822 0.00675 1.93259 A15 1.89524 -0.00035 -0.00021 -0.00243 -0.00264 1.89261 A16 1.84972 -0.00077 -0.00094 -0.00199 -0.00293 1.84679 A17 1.89704 0.00014 0.00039 -0.00253 -0.00214 1.89490 A18 1.91094 0.00015 0.00013 0.00301 0.00314 1.91408 A19 1.91736 0.00027 -0.00066 0.00289 0.00223 1.91959 A20 1.92250 0.00031 -0.00030 0.00301 0.00271 1.92521 A21 1.94501 -0.00037 0.00045 -0.00255 -0.00210 1.94291 A22 1.88760 -0.00018 0.00025 -0.00112 -0.00088 1.88672 A23 1.89333 -0.00005 -0.00009 -0.00105 -0.00113 1.89220 A24 1.89683 0.00002 0.00036 -0.00125 -0.00089 1.89594 A25 1.88051 -0.00111 -0.00142 -0.00244 -0.00386 1.87665 D1 -3.06351 -0.00002 -0.00474 0.00298 -0.00176 -3.06527 D2 -0.95122 0.00002 -0.00573 0.00729 0.00156 -0.94967 D3 1.07965 -0.00002 -0.00485 0.00386 -0.00099 1.07866 D4 -0.97502 0.00002 -0.00522 0.00474 -0.00048 -0.97550 D5 1.13727 0.00006 -0.00622 0.00905 0.00284 1.14011 D6 -3.11504 0.00002 -0.00534 0.00562 0.00029 -3.11475 D7 1.12807 -0.00006 -0.00448 0.00160 -0.00289 1.12518 D8 -3.04283 -0.00002 -0.00547 0.00591 0.00043 -3.04240 D9 -1.01195 -0.00007 -0.00459 0.00248 -0.00212 -1.01407 D10 -1.15356 -0.00004 0.00549 0.02084 0.02633 -1.12724 D11 3.05462 0.00036 0.00637 0.02031 0.02669 3.08130 D12 0.96011 -0.00003 0.00722 0.01318 0.02040 0.98052 D13 3.00946 -0.00010 0.00637 0.01634 0.02271 3.03217 D14 0.93445 0.00030 0.00726 0.01582 0.02307 0.95752 D15 -1.16005 -0.00008 0.00810 0.00869 0.01679 -1.14327 D16 1.00704 -0.00008 0.00575 0.01969 0.02544 1.03248 D17 -1.06796 0.00032 0.00663 0.01917 0.02580 -1.04216 D18 3.12072 -0.00006 0.00748 0.01204 0.01952 3.14023 D19 -3.07358 -0.00033 -0.00479 -0.00453 -0.00932 -3.08290 D20 -0.99603 -0.00020 -0.00507 -0.00226 -0.00734 -1.00337 D21 1.11071 -0.00021 -0.00453 -0.00349 -0.00802 1.10269 D22 -0.95552 0.00009 -0.00604 0.00188 -0.00415 -0.95967 D23 1.12203 0.00022 -0.00632 0.00415 -0.00217 1.11986 D24 -3.05441 0.00021 -0.00578 0.00292 -0.00285 -3.05727 D25 1.09693 -0.00008 -0.00619 0.00308 -0.00311 1.09382 D26 -3.10870 0.00006 -0.00647 0.00534 -0.00113 -3.10983 D27 -1.00196 0.00005 -0.00593 0.00412 -0.00181 -1.00377 D28 -0.98628 0.00006 -0.00234 0.02068 0.01833 -0.96795 D29 -3.14129 -0.00003 -0.00339 0.02211 0.01872 -3.12257 D30 1.09875 0.00015 -0.00341 0.02464 0.02125 1.12000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.047501 0.001800 NO RMS Displacement 0.015839 0.001200 NO Predicted change in Energy=-3.624257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090985 0.055389 -0.019273 2 6 0 0.023128 -0.008971 1.506530 3 6 0 1.462617 -0.023428 2.040556 4 6 0 2.249107 -1.264313 1.637221 5 1 0 3.242485 -1.243135 2.096208 6 1 0 1.734372 -2.169361 1.980732 7 1 0 2.371273 -1.322470 0.550804 8 8 0 1.472259 -0.003649 3.469903 9 1 0 0.961958 0.769395 3.754461 10 1 0 1.988469 0.868216 1.652546 11 1 0 -0.493771 0.861336 1.940632 12 1 0 -0.495844 -0.896607 1.892675 13 1 0 -1.138008 0.140696 -0.330355 14 1 0 0.445853 0.922718 -0.423994 15 1 0 0.321592 -0.841360 -0.495313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531417 0.000000 3 C 2.581238 1.535423 0.000000 4 C 3.156203 2.558895 1.523496 0.000000 5 H 4.156134 3.497877 2.158405 1.094494 0.000000 6 H 3.504492 2.796517 2.163899 1.096387 1.773593 7 H 2.878576 2.855255 2.175437 1.094810 1.775832 8 O 3.823815 2.440254 1.429516 2.356159 2.560676 9 H 3.982406 2.557430 1.953637 3.205530 3.464229 10 H 2.789229 2.157161 1.105486 2.148451 2.495434 11 H 2.157085 1.101391 2.149476 3.483363 4.290991 12 H 2.173880 1.098334 2.149391 2.781227 3.759869 13 H 1.095585 2.178253 3.522983 4.161485 5.195375 14 H 1.097385 2.184871 2.828959 3.504773 4.343211 15 H 1.095899 2.188454 2.898549 2.905496 3.925433 6 7 8 9 10 6 H 0.000000 7 H 1.779764 0.000000 8 O 2.641333 3.326958 0.000000 9 H 3.518384 4.077436 0.969008 0.000000 10 H 3.065802 2.481830 2.080722 2.341268 0.000000 11 H 3.761828 3.861232 2.636691 2.327568 2.498911 12 H 2.569343 3.194110 2.675528 2.892576 3.056808 13 H 4.350639 3.902865 4.612623 4.635821 3.773068 14 H 4.123583 3.114216 4.132081 4.212998 2.587403 15 H 3.144890 2.350962 4.212924 4.589682 3.211609 11 12 13 14 15 11 H 0.000000 12 H 1.758598 0.000000 13 H 2.468147 2.535791 0.000000 14 H 2.545215 3.092522 1.768882 0.000000 15 H 3.081854 2.524627 1.766940 1.769887 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 -2.061142 0.073836 0.108158 2 6 0 -0.764993 -0.633852 -0.297321 3 6 0 0.507864 -0.046058 0.328664 4 6 0 0.803058 1.380330 -0.117785 5 1 0 1.749899 1.719120 0.314224 6 1 0 0.890855 1.426806 -1.209663 7 1 0 0.012539 2.068273 0.199111 8 8 0 1.654941 -0.815079 -0.040575 9 1 0 1.485766 -1.733667 0.217401 10 1 0 0.392666 -0.054123 1.428102 11 1 0 -0.830662 -1.694147 -0.006591 12 1 0 -0.647762 -0.623048 -1.389328 13 1 0 -2.934529 -0.439523 -0.308932 14 1 0 -2.180198 0.095767 1.198845 15 1 0 -2.086829 1.109630 -0.248865 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7321635 3.4223174 2.6169263 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 192.5747356157 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= 3.78D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379421/Gau-13380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002022 -0.000338 -0.002609 Ang= 0.38 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) = -233.666189769 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000017540 -0.000062219 -0.000808720 2 6 -0.000719608 -0.000057142 0.000681814 3 6 0.000623367 0.000074776 -0.000565107 4 6 0.000389789 -0.000676729 -0.000469193 5 1 -0.000059510 0.000080770 -0.000023518 6 1 -0.000011493 0.000140312 0.000038385 7 1 0.000142748 0.000021557 0.000222718 8 8 0.000221041 -0.000518958 0.000440578 9 1 -0.000559420 0.000853744 0.000430651 10 1 -0.000203120 -0.000094824 0.000038981 11 1 0.000178445 0.000065110 -0.000189766 12 1 0.000178532 -0.000055608 -0.000102304 13 1 0.000062757 -0.000015400 0.000053810 14 1 -0.000013184 0.000027864 0.000087674 15 1 -0.000212805 0.000216746 0.000163999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853744 RMS 0.000344281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092943 RMS 0.000251164 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.60D-05 DEPred=-3.62D-05 R= 4.41D-01 Trust test= 4.41D-01 RLast= 8.09D-02 DXMaxT set to 7.25D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00336 0.00382 0.03323 Eigenvalues --- 0.03797 0.04744 0.04984 0.05340 0.05414 Eigenvalues --- 0.05468 0.05640 0.07381 0.08662 0.12456 Eigenvalues --- 0.14792 0.16000 0.16000 0.16010 0.16035 Eigenvalues --- 0.16164 0.16395 0.18814 0.20571 0.22141 Eigenvalues --- 0.27592 0.28693 0.30028 0.32786 0.34635 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34894 0.35896 0.48977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.25171138D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64483 0.31251 0.04266 Iteration 1 RMS(Cart)= 0.00576623 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89396 0.00051 0.00077 0.00125 0.00202 2.89598 R2 2.07036 -0.00007 -0.00009 -0.00013 -0.00022 2.07013 R3 2.07376 -0.00002 -0.00019 0.00004 -0.00015 2.07361 R4 2.07095 -0.00034 -0.00019 -0.00064 -0.00084 2.07011 R5 2.90153 0.00055 -0.00045 0.00202 0.00157 2.90310 R6 2.08133 -0.00010 -0.00040 -0.00006 -0.00045 2.08088 R7 2.07555 -0.00008 -0.00037 0.00003 -0.00035 2.07520 R8 2.87899 0.00067 -0.00027 0.00209 0.00182 2.88081 R9 2.70139 0.00087 0.00320 0.00000 0.00320 2.70459 R10 2.08907 -0.00019 -0.00063 -0.00013 -0.00076 2.08830 R11 2.06829 -0.00007 -0.00017 -0.00006 -0.00023 2.06807 R12 2.07187 -0.00009 -0.00023 -0.00006 -0.00030 2.07157 R13 2.06889 -0.00020 0.00011 -0.00060 -0.00049 2.06840 R14 1.83116 0.00109 0.00163 0.00042 0.00205 1.83321 A1 1.93626 -0.00006 -0.00194 0.00118 -0.00076 1.93550 A2 1.94359 -0.00010 -0.00015 -0.00061 -0.00076 1.94282 A3 1.95018 0.00002 -0.00010 0.00024 0.00014 1.95032 A4 1.87680 0.00006 0.00062 -0.00025 0.00037 1.87718 A5 1.87566 0.00000 0.00071 -0.00069 0.00002 1.87568 A6 1.87796 0.00009 0.00099 0.00008 0.00108 1.87904 A7 2.00070 0.00042 0.00101 -0.00009 0.00092 2.00162 A8 1.90130 -0.00024 -0.00115 -0.00072 -0.00188 1.89942 A9 1.92734 -0.00006 -0.00007 0.00037 0.00030 1.92764 A10 1.88636 -0.00015 -0.00103 -0.00041 -0.00144 1.88492 A11 1.88925 -0.00016 -0.00029 0.00033 0.00004 1.88929 A12 1.85280 0.00018 0.00158 0.00057 0.00214 1.85494 A13 1.98185 0.00040 0.00139 0.00054 0.00194 1.98379 A14 1.93259 -0.00043 -0.00287 0.00058 -0.00229 1.93030 A15 1.89261 -0.00009 0.00087 -0.00165 -0.00078 1.89183 A16 1.84679 0.00017 0.00074 0.00022 0.00095 1.84774 A17 1.89490 -0.00011 0.00089 -0.00014 0.00075 1.89565 A18 1.91408 0.00006 -0.00107 0.00051 -0.00056 1.91351 A19 1.91959 -0.00011 -0.00101 0.00004 -0.00096 1.91863 A20 1.92521 -0.00013 -0.00106 0.00051 -0.00055 1.92466 A21 1.94291 0.00016 0.00089 -0.00040 0.00049 1.94340 A22 1.88672 0.00009 0.00039 0.00009 0.00048 1.88720 A23 1.89220 -0.00006 0.00037 -0.00075 -0.00037 1.89182 A24 1.89594 0.00006 0.00043 0.00050 0.00094 1.89688 A25 1.87665 0.00021 0.00091 -0.00076 0.00015 1.87681 D1 -3.06527 0.00006 -0.00091 0.00473 0.00382 -3.06146 D2 -0.94967 -0.00003 -0.00241 0.00360 0.00119 -0.94848 D3 1.07866 0.00002 -0.00122 0.00407 0.00285 1.08150 D4 -0.97550 0.00003 -0.00153 0.00480 0.00327 -0.97223 D5 1.14011 -0.00006 -0.00303 0.00367 0.00064 1.14075 D6 -3.11475 -0.00002 -0.00183 0.00414 0.00230 -3.11245 D7 1.12518 0.00009 -0.00043 0.00465 0.00422 1.12940 D8 -3.04240 0.00000 -0.00193 0.00351 0.00159 -3.04081 D9 -1.01407 0.00004 -0.00074 0.00398 0.00325 -1.01083 D10 -1.12724 -0.00008 -0.00757 -0.00138 -0.00894 -1.13618 D11 3.08130 -0.00026 -0.00741 -0.00243 -0.00984 3.07146 D12 0.98052 -0.00001 -0.00490 -0.00237 -0.00728 0.97324 D13 3.03217 0.00006 -0.00600 -0.00008 -0.00607 3.02609 D14 0.95752 -0.00012 -0.00584 -0.00114 -0.00698 0.95054 D15 -1.14327 0.00013 -0.00333 -0.00107 -0.00441 -1.14768 D16 1.03248 0.00001 -0.00717 -0.00070 -0.00787 1.02462 D17 -1.04216 -0.00017 -0.00701 -0.00176 -0.00877 -1.05093 D18 3.14023 0.00007 -0.00451 -0.00169 -0.00620 3.13403 D19 -3.08290 0.00010 0.00176 0.00070 0.00245 -3.08045 D20 -1.00337 0.00006 0.00096 0.00115 0.00211 -1.00126 D21 1.10269 0.00014 0.00138 0.00186 0.00324 1.10593 D22 -0.95967 -0.00008 -0.00048 0.00190 0.00142 -0.95826 D23 1.11986 -0.00012 -0.00128 0.00235 0.00107 1.12093 D24 -3.05727 -0.00004 -0.00086 0.00307 0.00221 -3.05506 D25 1.09382 0.00003 -0.00091 0.00254 0.00164 1.09547 D26 -3.10983 -0.00001 -0.00170 0.00300 0.00130 -3.10853 D27 -1.00377 0.00007 -0.00128 0.00371 0.00243 -1.00134 D28 -0.96795 0.00022 -0.00727 0.00737 0.00011 -0.96784 D29 -3.12257 -0.00012 -0.00775 0.00623 -0.00152 -3.12409 D30 1.12000 -0.00012 -0.00865 0.00602 -0.00264 1.11735 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.012271 0.001800 NO RMS Displacement 0.005768 0.001200 NO Predicted change in Energy=-9.402342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094069 0.059222 -0.020698 2 6 0 0.023012 -0.012365 1.505632 3 6 0 1.463769 -0.025492 2.038662 4 6 0 2.252305 -1.267805 1.640101 5 1 0 3.244420 -1.243817 2.101389 6 1 0 1.737259 -2.171720 1.985621 7 1 0 2.377580 -1.328951 0.554463 8 8 0 1.471493 0.000517 3.469614 9 1 0 0.960669 0.775888 3.750577 10 1 0 1.988162 0.865444 1.648209 11 1 0 -0.493602 0.856264 1.942817 12 1 0 -0.493470 -0.902577 1.888653 13 1 0 -1.141728 0.146994 -0.328518 14 1 0 0.442593 0.928338 -0.421587 15 1 0 0.316112 -0.835486 -0.501602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532487 0.000000 3 C 2.583601 1.536253 0.000000 4 C 3.166184 2.562022 1.524461 0.000000 5 H 4.164934 3.499839 2.158465 1.094375 0.000000 6 H 3.515136 2.798544 2.164233 1.096229 1.773680 7 H 2.892556 2.860439 2.176442 1.094551 1.775286 8 O 3.825795 2.440387 1.431209 2.359116 2.561968 9 H 3.981030 2.557405 1.956010 3.209224 3.466202 10 H 2.787638 2.157010 1.105083 2.149555 2.496505 11 H 2.156454 1.101152 2.148948 3.484725 4.290489 12 H 2.174902 1.098150 2.150014 2.781087 3.759458 13 H 1.095467 2.178560 3.524472 4.170920 5.203566 14 H 1.097306 2.185210 2.829384 3.514065 4.351310 15 H 1.095454 2.189161 2.902782 2.919354 3.939198 6 7 8 9 10 6 H 0.000000 7 H 1.780023 0.000000 8 O 2.644141 3.329652 0.000000 9 H 3.522295 4.080825 0.970094 0.000000 10 H 3.066132 2.482598 2.081481 2.341734 0.000000 11 H 3.761284 3.866054 2.631541 2.321499 2.499206 12 H 2.568322 3.194493 2.678824 2.898021 3.056502 13 H 4.361220 3.917090 4.612612 4.631911 3.770920 14 H 4.132937 3.129249 4.130487 4.206970 2.583949 15 H 3.160926 2.368212 4.219521 4.592712 3.211012 11 12 13 14 15 11 H 0.000000 12 H 1.759674 0.000000 13 H 2.466191 2.537259 0.000000 14 H 2.544025 3.092841 1.768964 0.000000 15 H 3.081045 2.524528 1.766500 1.770162 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 -2.064211 0.075747 0.109835 2 6 0 -0.766854 -0.628976 -0.300954 3 6 0 0.507328 -0.045054 0.327987 4 6 0 0.811547 1.380745 -0.117580 5 1 0 1.760013 1.712674 0.315884 6 1 0 0.900779 1.426730 -1.209203 7 1 0 0.025693 2.073534 0.199467 8 8 0 1.651714 -0.822290 -0.038953 9 1 0 1.476598 -1.740595 0.220147 10 1 0 0.389357 -0.053645 1.426722 11 1 0 -0.832521 -1.690019 -0.013877 12 1 0 -0.650264 -0.612105 -1.392767 13 1 0 -2.937038 -0.438229 -0.307355 14 1 0 -2.180512 0.093093 1.200822 15 1 0 -2.092673 1.112109 -0.243949 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7133404 3.4158730 2.6118380 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 192.4393357680 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= 3.80D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379421/Gau-13380.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000552 0.000136 0.001457 Ang= -0.18 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) = -233.666200588 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.000044961 -0.000035830 -0.000067984 2 6 -0.000141860 -0.000048472 0.000085441 3 6 0.000096305 0.000036529 0.000077065 4 6 -0.000027203 -0.000069172 0.000012528 5 1 0.000005591 0.000039730 0.000022670 6 1 -0.000000054 0.000039965 0.000016097 7 1 0.000003159 0.000049287 0.000020712 8 8 -0.000004241 -0.000054004 -0.000133052 9 1 -0.000018459 0.000023414 -0.000018847 10 1 -0.000015929 -0.000007447 0.000002873 11 1 0.000035985 0.000025513 -0.000032782 12 1 0.000022827 -0.000005995 -0.000034334 13 1 0.000001045 -0.000008951 0.000010673 14 1 0.000002885 0.000012367 0.000022217 15 1 -0.000005014 0.000003068 0.000016723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141860 RMS 0.000045922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152334 RMS 0.000026946 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 1 2 3 4 5 6 DE= -1.08D-05 DEPred=-9.40D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 1.2187D+00 7.8570D-02 Trust test= 1.15D+00 RLast= 2.62D-02 DXMaxT set to 7.25D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00231 0.00238 0.00348 0.00374 0.03286 Eigenvalues --- 0.03838 0.04664 0.04972 0.05339 0.05423 Eigenvalues --- 0.05432 0.05645 0.07395 0.08682 0.12467 Eigenvalues --- 0.14771 0.15825 0.16000 0.16004 0.16050 Eigenvalues --- 0.16196 0.16425 0.18826 0.20746 0.22715 Eigenvalues --- 0.27621 0.28824 0.30272 0.33332 0.34619 Eigenvalues --- 0.34797 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.35080 0.35554 0.50334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.10918876D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98688 0.00622 0.00268 0.00422 Iteration 1 RMS(Cart)= 0.00040797 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89598 0.00000 0.00003 0.00002 0.00004 2.89602 R2 2.07013 0.00000 0.00000 -0.00001 -0.00001 2.07012 R3 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 R4 2.07011 -0.00002 0.00000 -0.00008 -0.00007 2.07003 R5 2.90310 0.00004 -0.00002 0.00018 0.00016 2.90326 R6 2.08088 -0.00001 -0.00001 -0.00002 -0.00003 2.08085 R7 2.07520 -0.00002 -0.00001 -0.00006 -0.00006 2.07514 R8 2.88081 -0.00006 -0.00003 -0.00013 -0.00016 2.88066 R9 2.70459 -0.00015 0.00005 -0.00043 -0.00038 2.70421 R10 2.08830 -0.00001 -0.00001 -0.00005 -0.00006 2.08825 R11 2.06807 0.00001 0.00000 0.00002 0.00002 2.06809 R12 2.07157 -0.00002 0.00000 -0.00008 -0.00008 2.07150 R13 2.06840 -0.00002 0.00001 -0.00006 -0.00005 2.06835 R14 1.83321 0.00001 -0.00004 0.00011 0.00007 1.83328 A1 1.93550 -0.00002 -0.00005 -0.00014 -0.00018 1.93532 A2 1.94282 -0.00003 0.00000 -0.00024 -0.00023 1.94259 A3 1.95032 0.00000 0.00001 0.00003 0.00004 1.95036 A4 1.87718 0.00002 0.00001 0.00006 0.00007 1.87724 A5 1.87568 0.00001 0.00001 0.00007 0.00008 1.87576 A6 1.87904 0.00003 0.00001 0.00023 0.00025 1.87929 A7 2.00162 -0.00004 0.00005 -0.00033 -0.00028 2.00134 A8 1.89942 0.00000 -0.00002 -0.00017 -0.00019 1.89923 A9 1.92764 0.00000 -0.00001 0.00006 0.00005 1.92769 A10 1.88492 0.00000 -0.00003 -0.00024 -0.00027 1.88465 A11 1.88929 0.00002 -0.00002 0.00021 0.00019 1.88948 A12 1.85494 0.00002 0.00004 0.00052 0.00056 1.85550 A13 1.98379 0.00003 0.00005 0.00005 0.00011 1.98390 A14 1.93030 -0.00002 -0.00006 -0.00018 -0.00024 1.93006 A15 1.89183 0.00000 0.00002 0.00003 0.00005 1.89188 A16 1.84774 -0.00002 -0.00002 -0.00013 -0.00015 1.84759 A17 1.89565 0.00000 0.00002 0.00008 0.00010 1.89576 A18 1.91351 0.00001 -0.00001 0.00015 0.00014 1.91366 A19 1.91863 -0.00003 -0.00002 -0.00028 -0.00031 1.91832 A20 1.92466 -0.00002 -0.00002 -0.00006 -0.00008 1.92458 A21 1.94340 -0.00004 0.00002 -0.00027 -0.00025 1.94315 A22 1.88720 0.00003 0.00001 0.00020 0.00021 1.88741 A23 1.89182 0.00003 0.00001 0.00006 0.00007 1.89189 A24 1.89688 0.00004 0.00001 0.00038 0.00038 1.89726 A25 1.87681 -0.00004 -0.00002 -0.00019 -0.00021 1.87659 D1 -3.06146 0.00001 -0.00019 0.00055 0.00036 -3.06110 D2 -0.94848 -0.00001 -0.00021 -0.00010 -0.00031 -0.94880 D3 1.08150 0.00001 -0.00019 0.00046 0.00028 1.08178 D4 -0.97223 0.00000 -0.00021 0.00038 0.00017 -0.97206 D5 1.14075 -0.00002 -0.00023 -0.00028 -0.00051 1.14024 D6 -3.11245 0.00000 -0.00020 0.00029 0.00009 -3.11236 D7 1.12940 0.00001 -0.00018 0.00053 0.00035 1.12975 D8 -3.04081 -0.00001 -0.00020 -0.00012 -0.00032 -3.04113 D9 -1.01083 0.00001 -0.00018 0.00045 0.00027 -1.01056 D10 -1.13618 -0.00001 0.00011 -0.00017 -0.00006 -1.13623 D11 3.07146 0.00000 0.00015 0.00009 0.00024 3.07170 D12 0.97324 0.00000 0.00019 -0.00001 0.00018 0.97342 D13 3.02609 0.00001 0.00013 0.00044 0.00057 3.02666 D14 0.95054 0.00003 0.00017 0.00070 0.00086 0.95141 D15 -1.14768 0.00002 0.00020 0.00060 0.00080 -1.14688 D16 1.02462 -0.00002 0.00011 -0.00015 -0.00004 1.02458 D17 -1.05093 0.00000 0.00015 0.00010 0.00025 -1.05068 D18 3.13403 -0.00001 0.00019 0.00000 0.00019 3.13423 D19 -3.08045 0.00001 -0.00012 0.00091 0.00078 -3.07966 D20 -1.00126 0.00001 -0.00014 0.00094 0.00080 -1.00046 D21 1.10593 0.00002 -0.00013 0.00120 0.00106 1.10700 D22 -0.95826 -0.00001 -0.00018 0.00063 0.00044 -0.95781 D23 1.12093 -0.00001 -0.00020 0.00066 0.00046 1.12139 D24 -3.05506 0.00000 -0.00019 0.00092 0.00072 -3.05434 D25 1.09547 -0.00001 -0.00020 0.00078 0.00058 1.09605 D26 -3.10853 0.00000 -0.00022 0.00082 0.00060 -3.10793 D27 -1.00134 0.00001 -0.00021 0.00107 0.00086 -1.00048 D28 -0.96784 0.00000 -0.00020 -0.00057 -0.00078 -0.96862 D29 -3.12409 -0.00001 -0.00022 -0.00045 -0.00067 -3.12476 D30 1.11735 0.00000 -0.00022 -0.00056 -0.00078 1.11658 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.542692D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1012 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5245 -DE/DX = -0.0001 ! ! R9 R(3,8) 1.4312 -DE/DX = -0.0002 ! ! R10 R(3,10) 1.1051 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0944 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0946 -DE/DX = 0.0 ! ! R14 R(8,9) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8961 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3157 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.745 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.5543 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.4685 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.6612 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6846 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.8286 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.4458 -DE/DX = 0.0 ! ! A10 A(3,2,11) 107.9977 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2485 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2803 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6628 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.5981 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.3941 -DE/DX = 0.0 ! ! A16 A(4,3,8) 105.8676 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.613 -DE/DX = 0.0 ! ! A18 A(8,3,10) 109.6363 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9293 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.2751 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3486 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1286 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3935 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6831 -DE/DX = 0.0 ! ! A25 A(3,8,9) 107.5331 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.4086 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -54.3441 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 61.9655 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -55.7044 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 65.3601 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -178.3304 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 64.7099 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -174.2256 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -57.916 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -65.0981 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 175.9817 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 55.7625 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 173.3823 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 54.4622 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -65.757 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 58.7063 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) -60.2139 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 179.5669 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.4967 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -57.368 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 63.3653 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -54.9041 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 64.2246 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -175.0421 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 62.7656 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) -178.1057 -DE/DX = 0.0 ! ! D27 D(10,3,4,7) -57.3725 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) -55.4533 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -178.9974 -DE/DX = 0.0 ! ! D30 D(10,3,8,9) 64.0197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094069 0.059222 -0.020698 2 6 0 0.023012 -0.012365 1.505632 3 6 0 1.463769 -0.025492 2.038662 4 6 0 2.252305 -1.267805 1.640101 5 1 0 3.244420 -1.243817 2.101389 6 1 0 1.737259 -2.171720 1.985621 7 1 0 2.377580 -1.328951 0.554463 8 8 0 1.471493 0.000517 3.469614 9 1 0 0.960669 0.775888 3.750577 10 1 0 1.988162 0.865444 1.648209 11 1 0 -0.493602 0.856264 1.942817 12 1 0 -0.493470 -0.902577 1.888653 13 1 0 -1.141728 0.146994 -0.328518 14 1 0 0.442593 0.928338 -0.421587 15 1 0 0.316112 -0.835486 -0.501602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532487 0.000000 3 C 2.583601 1.536253 0.000000 4 C 3.166184 2.562022 1.524461 0.000000 5 H 4.164934 3.499839 2.158465 1.094375 0.000000 6 H 3.515136 2.798544 2.164233 1.096229 1.773680 7 H 2.892556 2.860439 2.176442 1.094551 1.775286 8 O 3.825795 2.440387 1.431209 2.359116 2.561968 9 H 3.981030 2.557405 1.956010 3.209224 3.466202 10 H 2.787638 2.157010 1.105083 2.149555 2.496505 11 H 2.156454 1.101152 2.148948 3.484725 4.290489 12 H 2.174902 1.098150 2.150014 2.781087 3.759458 13 H 1.095467 2.178560 3.524472 4.170920 5.203566 14 H 1.097306 2.185210 2.829384 3.514065 4.351310 15 H 1.095454 2.189161 2.902782 2.919354 3.939198 6 7 8 9 10 6 H 0.000000 7 H 1.780023 0.000000 8 O 2.644141 3.329652 0.000000 9 H 3.522295 4.080825 0.970094 0.000000 10 H 3.066132 2.482598 2.081481 2.341734 0.000000 11 H 3.761284 3.866054 2.631541 2.321499 2.499206 12 H 2.568322 3.194493 2.678824 2.898021 3.056502 13 H 4.361220 3.917090 4.612612 4.631911 3.770920 14 H 4.132937 3.129249 4.130487 4.206970 2.583949 15 H 3.160926 2.368212 4.219521 4.592712 3.211012 11 12 13 14 15 11 H 0.000000 12 H 1.759674 0.000000 13 H 2.466191 2.537259 0.000000 14 H 2.544025 3.092841 1.768964 0.000000 15 H 3.081045 2.524528 1.766500 1.770162 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 -2.064211 0.075747 0.109835 2 6 0 -0.766854 -0.628976 -0.300954 3 6 0 0.507328 -0.045054 0.327987 4 6 0 0.811547 1.380745 -0.117580 5 1 0 1.760013 1.712674 0.315884 6 1 0 0.900779 1.426730 -1.209203 7 1 0 0.025693 2.073534 0.199467 8 8 0 1.651714 -0.822290 -0.038953 9 1 0 1.476598 -1.740595 0.220147 10 1 0 0.389357 -0.053645 1.426722 11 1 0 -0.832521 -1.690019 -0.013877 12 1 0 -0.650264 -0.612105 -1.392767 13 1 0 -2.937038 -0.438229 -0.307355 14 1 0 -2.180512 0.093093 1.200822 15 1 0 -2.092673 1.112109 -0.243949 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7133404 3.4158730 2.6118380 ********************************************************************** 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 -- -19.13472 -10.23018 -10.18157 -10.17810 -10.16896 Alpha occ. eigenvalues -- -1.00791 -0.78311 -0.71957 -0.63747 -0.57130 Alpha occ. eigenvalues -- -0.50815 -0.46118 -0.42713 -0.40589 -0.38812 Alpha occ. eigenvalues -- -0.37698 -0.36649 -0.34125 -0.33897 -0.31311 Alpha occ. eigenvalues -- -0.25859 Alpha virt. eigenvalues -- 0.07550 0.10002 0.13221 0.13526 0.15257 Alpha virt. eigenvalues -- 0.16443 0.17258 0.18142 0.20173 0.21336 Alpha virt. eigenvalues -- 0.22691 0.24671 0.26089 0.28150 0.51187 Alpha virt. eigenvalues -- 0.52440 0.54589 0.55158 0.57595 0.60850 Alpha virt. eigenvalues -- 0.65302 0.68438 0.68551 0.72836 0.78104 Alpha virt. eigenvalues -- 0.83084 0.83214 0.86402 0.88110 0.88983 Alpha virt. eigenvalues -- 0.90451 0.91266 0.92827 0.95688 0.97002 Alpha virt. eigenvalues -- 0.98311 1.00816 1.05810 1.06543 1.16069 Alpha virt. eigenvalues -- 1.31222 1.39665 1.41700 1.48355 1.58302 Alpha virt. eigenvalues -- 1.62280 1.70545 1.72344 1.82531 1.85705 Alpha virt. eigenvalues -- 1.88620 1.92503 1.96153 1.97919 2.00591 Alpha virt. eigenvalues -- 2.08546 2.14082 2.21676 2.25110 2.28308 Alpha virt. eigenvalues -- 2.30181 2.35603 2.40731 2.45497 2.56314 Alpha virt. eigenvalues -- 2.57946 2.64526 2.76450 2.91768 3.77276 Alpha virt. eigenvalues -- 4.14950 4.25250 4.40731 4.53358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101272 0.322903 -0.031985 -0.003847 -0.000051 0.000219 2 C 0.322903 5.104517 0.376500 -0.044716 0.005528 -0.008990 3 C -0.031985 0.376500 4.692369 0.378666 -0.024979 -0.030184 4 C -0.003847 -0.044716 0.378666 5.130321 0.368075 0.367307 5 H -0.000051 0.005528 -0.024979 0.368075 0.555125 -0.029769 6 H 0.000219 -0.008990 -0.030184 0.367307 -0.029769 0.564873 7 H 0.001333 -0.003686 -0.026539 0.360282 -0.027878 -0.028541 8 O 0.003503 -0.043896 0.245060 -0.057446 0.001635 0.001542 9 H -0.000081 -0.004107 -0.025887 0.008434 -0.000152 -0.000122 10 H 0.001023 -0.069069 0.369384 -0.057909 -0.004915 0.006375 11 H -0.035714 0.363838 -0.037137 0.006035 -0.000193 -0.000035 12 H -0.032941 0.362106 -0.032820 -0.010446 -0.000077 0.006561 13 H 0.369682 -0.022447 0.003429 0.000016 0.000001 -0.000033 14 H 0.377525 -0.037544 -0.004251 -0.000665 -0.000028 0.000087 15 H 0.380166 -0.034303 -0.005349 0.002948 -0.000096 0.000259 7 8 9 10 11 12 1 C 0.001333 0.003503 -0.000081 0.001023 -0.035714 -0.032941 2 C -0.003686 -0.043896 -0.004107 -0.069069 0.363838 0.362106 3 C -0.026539 0.245060 -0.025887 0.369384 -0.037137 -0.032820 4 C 0.360282 -0.057446 0.008434 -0.057909 0.006035 -0.010446 5 H -0.027878 0.001635 -0.000152 -0.004915 -0.000193 -0.000077 6 H -0.028541 0.001542 -0.000122 0.006375 -0.000035 0.006561 7 H 0.577114 0.003192 -0.000324 -0.000042 -0.000032 0.000220 8 O 0.003192 8.284528 0.228559 -0.040172 -0.001909 0.003319 9 H -0.000324 0.228559 0.406748 -0.003982 0.007668 -0.000737 10 H -0.000042 -0.040172 -0.003982 0.686429 -0.005358 0.007255 11 H -0.000032 -0.001909 0.007668 -0.005358 0.628176 -0.039260 12 H 0.000220 0.003319 -0.000737 0.007255 -0.039260 0.596028 13 H 0.000013 -0.000058 -0.000009 -0.000165 -0.004578 -0.002376 14 H 0.000406 0.000012 -0.000003 0.006239 -0.003767 0.005133 15 H 0.002380 0.000001 0.000016 -0.000243 0.005181 -0.004603 13 14 15 1 C 0.369682 0.377525 0.380166 2 C -0.022447 -0.037544 -0.034303 3 C 0.003429 -0.004251 -0.005349 4 C 0.000016 -0.000665 0.002948 5 H 0.000001 -0.000028 -0.000096 6 H -0.000033 0.000087 0.000259 7 H 0.000013 0.000406 0.002380 8 O -0.000058 0.000012 0.000001 9 H -0.000009 -0.000003 0.000016 10 H -0.000165 0.006239 -0.000243 11 H -0.004578 -0.003767 0.005181 12 H -0.002376 0.005133 -0.004603 13 H 0.571013 -0.031233 -0.030578 14 H -0.031233 0.577231 -0.032454 15 H -0.030578 -0.032454 0.565644 Mulliken charges: 1 1 C -0.453008 2 C -0.266634 3 C 0.153721 4 C -0.447056 5 H 0.157774 6 H 0.150452 7 H 0.142104 8 O -0.627869 9 H 0.383979 10 H 0.105150 11 H 0.117086 12 H 0.142637 13 H 0.147323 14 H 0.143311 15 H 0.151030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011343 2 C -0.006911 3 C 0.258871 4 C 0.003273 8 O -0.243890 Electronic spatial extent (au): = 524.9731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3517 Y= -0.5909 Z= 0.6044 Tot= 1.5942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6586 YY= -29.6278 ZZ= -32.9418 XY= -0.2721 XZ= 1.0278 YZ= -0.9583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5825 YY= 3.4483 ZZ= 0.1342 XY= -0.2721 XZ= 1.0278 YZ= -0.9583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2634 YYY= -12.2844 ZZZ= -0.2618 XYY= 7.0307 XXY= -1.1708 XXZ= 1.0198 XZZ= 2.1031 YZZ= -1.1961 YYZ= 1.7010 XYZ= -1.2210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.2738 YYYY= -184.2027 ZZZZ= -69.8250 XXXY= -0.5573 XXXZ= 4.8542 YYYX= -20.3569 YYYZ= -2.5535 ZZZX= -0.9339 ZZZY= -1.1364 XXYY= -93.6338 XXZZ= -81.2722 YYZZ= -45.8579 XXYZ= -0.8283 YYXZ= 2.7824 ZZXY= -1.7088 N-N= 1.924393357680D+02 E-N=-9.282645344245D+02 KE= 2.314495744032D+02 B after Tr= 0.004935 0.007973 0.012475 Rot= 0.999996 -0.001638 0.002256 0.000019 Ang= -0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 O,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.5324868 B2=1.53625293 B3=1.52446113 B4=1.09437474 B5=1.0962292 B6=1.09455067 B7=1.43120936 B8=0.97009374 B9=1.10508306 B10=1.10115243 B11=1.09815028 B12=1.09546675 B13=1.09730581 B14=1.0954543 A1=114.68456524 A2=113.66277152 A3=109.92927659 A4=110.275086 A5=111.34859876 A6=110.59814411 A7=107.53306863 A8=108.39405109 A9=108.82856994 A10=110.44583615 A11=110.89606129 A12=111.31566278 A13=111.74499097 D1=-65.09812482 D2=-176.49669515 D3=-57.36796805 D4=63.36528451 D5=175.9817487 D6=-55.45334075 D7=55.76252769 D8=121.06447244 D9=-122.62596849 D10=-175.4085632 D11=-55.70439832 D12=64.70994274 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H10O1\JZHOU\10-Jun-2019\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10O\\0,1\C,-0.101751 117,0.0536114117,-0.0169608028\C,0.0153292428,-0.0179760843,1.50936917 78\C,1.4560861002,-0.0311027029,2.0423986761\C,2.2446221254,-1.2734157 286,1.6438375002\H,3.2367379848,-1.2494281873,2.1051256761\H,1.7295768 561,-2.1773309241,1.9893576032\H,2.3698975148,-1.3345616355,0.55820016 91\O,1.4638105962,-0.0050934357,3.4733508369\H,0.9529860575,0.77027723 57,3.7543143329\H,1.980479919,0.8598328261,1.6519456444\H,-0.501284118 5,0.8506530414,1.9465542103\H,-0.5011521139,-0.908187487,1.8923896827\ H,-1.1494103686,0.1413829758,-0.3247815977\H,0.4349109839,0.9227270132 ,-0.4178497034\H,0.3084297424,-0.8410970011,-0.497864789\\Version=EM64 L-G09RevD.01\State=1-A\HF=-233.6662006\RMSD=3.318e-09\RMSF=4.592e-05\D ipole=-0.3219452,0.3952272,-0.3654473\Quadrupole=-0.0905407,1.4177676, -1.3272269,-0.3876617,-1.584956,1.8489566\PG=C01 [X(C4H10O1)]\\@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 1 minutes 49.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 16:18:35 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-13362/379421/Gau-13380.chk" ------ C4H10O ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0940686699,0.0592223001,-0.0206976899 C,0,0.0230116899,-0.0123651959,1.5056322908 C,0,1.4637685473,-0.0254918145,2.0386617891 C,0,2.2523045726,-1.2678048402,1.6401006132 H,0,3.2444204319,-1.2438172988,2.1013887891 H,0,1.7372593032,-2.1717200357,1.9856207162 H,0,2.3775799619,-1.328950747,0.5544632821 O,0,1.4714930433,0.0005174528,3.4696139499 H,0,0.9606685047,0.7758881241,3.7505774459 H,0,1.9881623661,0.8654437145,1.6482087573 H,0,-0.4936016713,0.8562639299,1.9428173233 H,0,-0.4934696668,-0.9025765985,1.8886527957 H,0,-1.1417279215,0.1469938642,-0.3285184847 H,0,0.442593431,0.9283379016,-0.4215865905 H,0,0.3161121896,-0.8354861127,-0.501601676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0973 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5363 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.1012 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5245 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4312 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.1051 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0944 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(8,9) 0.9701 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.8961 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.3157 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.745 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.5543 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.4685 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.6612 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.6846 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 108.8286 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 110.4458 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 107.9977 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.2485 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.2803 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.6628 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 110.5981 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 108.3941 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 105.8676 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.613 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 109.6363 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.9293 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.2751 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.3486 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.1286 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.3935 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.6831 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 107.5331 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -175.4086 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -54.3441 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 61.9655 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -55.7044 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 65.3601 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) -178.3304 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 64.7099 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -174.2256 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -57.916 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -65.0981 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 175.9817 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 55.7625 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 173.3823 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 54.4622 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -65.757 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) 58.7063 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,8) -60.2139 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) 179.5669 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -176.4967 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -57.368 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 63.3653 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -54.9041 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 64.2246 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -175.0421 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 62.7656 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) -178.1057 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,7) -57.3725 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,9) -55.4533 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,9) -178.9974 calculate D2E/DX2 analytically ! ! D30 D(10,3,8,9) 64.0197 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 -0.094069 0.059222 -0.020698 2 6 0 0.023012 -0.012365 1.505632 3 6 0 1.463769 -0.025492 2.038662 4 6 0 2.252305 -1.267805 1.640101 5 1 0 3.244420 -1.243817 2.101389 6 1 0 1.737259 -2.171720 1.985621 7 1 0 2.377580 -1.328951 0.554463 8 8 0 1.471493 0.000517 3.469614 9 1 0 0.960669 0.775888 3.750577 10 1 0 1.988162 0.865444 1.648209 11 1 0 -0.493602 0.856264 1.942817 12 1 0 -0.493470 -0.902577 1.888653 13 1 0 -1.141728 0.146994 -0.328518 14 1 0 0.442593 0.928338 -0.421587 15 1 0 0.316112 -0.835486 -0.501602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532487 0.000000 3 C 2.583601 1.536253 0.000000 4 C 3.166184 2.562022 1.524461 0.000000 5 H 4.164934 3.499839 2.158465 1.094375 0.000000 6 H 3.515136 2.798544 2.164233 1.096229 1.773680 7 H 2.892556 2.860439 2.176442 1.094551 1.775286 8 O 3.825795 2.440387 1.431209 2.359116 2.561968 9 H 3.981030 2.557405 1.956010 3.209224 3.466202 10 H 2.787638 2.157010 1.105083 2.149555 2.496505 11 H 2.156454 1.101152 2.148948 3.484725 4.290489 12 H 2.174902 1.098150 2.150014 2.781087 3.759458 13 H 1.095467 2.178560 3.524472 4.170920 5.203566 14 H 1.097306 2.185210 2.829384 3.514065 4.351310 15 H 1.095454 2.189161 2.902782 2.919354 3.939198 6 7 8 9 10 6 H 0.000000 7 H 1.780023 0.000000 8 O 2.644141 3.329652 0.000000 9 H 3.522295 4.080825 0.970094 0.000000 10 H 3.066132 2.482598 2.081481 2.341734 0.000000 11 H 3.761284 3.866054 2.631541 2.321499 2.499206 12 H 2.568322 3.194493 2.678824 2.898021 3.056502 13 H 4.361220 3.917090 4.612612 4.631911 3.770920 14 H 4.132937 3.129249 4.130487 4.206970 2.583949 15 H 3.160926 2.368212 4.219521 4.592712 3.211012 11 12 13 14 15 11 H 0.000000 12 H 1.759674 0.000000 13 H 2.466191 2.537259 0.000000 14 H 2.544025 3.092841 1.768964 0.000000 15 H 3.081045 2.524528 1.766500 1.770162 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 -2.064211 0.075747 0.109835 2 6 0 -0.766854 -0.628976 -0.300954 3 6 0 0.507328 -0.045054 0.327987 4 6 0 0.811547 1.380745 -0.117580 5 1 0 1.760013 1.712674 0.315884 6 1 0 0.900779 1.426730 -1.209203 7 1 0 0.025693 2.073534 0.199467 8 8 0 1.651714 -0.822290 -0.038953 9 1 0 1.476598 -1.740595 0.220147 10 1 0 0.389357 -0.053645 1.426722 11 1 0 -0.832521 -1.690019 -0.013877 12 1 0 -0.650264 -0.612105 -1.392767 13 1 0 -2.937038 -0.438229 -0.307355 14 1 0 -2.180512 0.093093 1.200822 15 1 0 -2.092673 1.112109 -0.243949 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7133404 3.4158730 2.6118380 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 192.4393357680 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= 3.80D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/379421/Gau-13380.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) = -233.666200588 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0096 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=11317252. 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= 2.75D+01 1.58D+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= 1.53D+00 2.61D-01. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 1.87D-02 2.39D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 2.71D-05 7.06D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 2.13D-08 1.80D-05. 15 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 1.14D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 5.95D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 243 with 48 vectors. Isotropic polarizability for W= 0.000000 47.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -19.13472 -10.23018 -10.18157 -10.17810 -10.16896 Alpha occ. eigenvalues -- -1.00791 -0.78311 -0.71957 -0.63747 -0.57130 Alpha occ. eigenvalues -- -0.50815 -0.46118 -0.42713 -0.40589 -0.38812 Alpha occ. eigenvalues -- -0.37698 -0.36649 -0.34125 -0.33897 -0.31311 Alpha occ. eigenvalues -- -0.25859 Alpha virt. eigenvalues -- 0.07550 0.10002 0.13221 0.13526 0.15257 Alpha virt. eigenvalues -- 0.16443 0.17258 0.18142 0.20173 0.21336 Alpha virt. eigenvalues -- 0.22691 0.24671 0.26089 0.28150 0.51187 Alpha virt. eigenvalues -- 0.52440 0.54589 0.55158 0.57595 0.60850 Alpha virt. eigenvalues -- 0.65302 0.68438 0.68551 0.72836 0.78104 Alpha virt. eigenvalues -- 0.83084 0.83214 0.86402 0.88110 0.88983 Alpha virt. eigenvalues -- 0.90451 0.91266 0.92827 0.95688 0.97002 Alpha virt. eigenvalues -- 0.98311 1.00816 1.05810 1.06543 1.16069 Alpha virt. eigenvalues -- 1.31222 1.39665 1.41700 1.48355 1.58302 Alpha virt. eigenvalues -- 1.62280 1.70545 1.72344 1.82531 1.85705 Alpha virt. eigenvalues -- 1.88620 1.92503 1.96153 1.97919 2.00591 Alpha virt. eigenvalues -- 2.08546 2.14082 2.21676 2.25110 2.28308 Alpha virt. eigenvalues -- 2.30181 2.35603 2.40731 2.45497 2.56314 Alpha virt. eigenvalues -- 2.57946 2.64526 2.76450 2.91768 3.77276 Alpha virt. eigenvalues -- 4.14950 4.25250 4.40731 4.53358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101272 0.322903 -0.031985 -0.003847 -0.000051 0.000219 2 C 0.322903 5.104517 0.376500 -0.044716 0.005528 -0.008990 3 C -0.031985 0.376500 4.692369 0.378666 -0.024979 -0.030184 4 C -0.003847 -0.044716 0.378666 5.130321 0.368075 0.367307 5 H -0.000051 0.005528 -0.024979 0.368075 0.555125 -0.029769 6 H 0.000219 -0.008990 -0.030184 0.367307 -0.029769 0.564873 7 H 0.001333 -0.003686 -0.026539 0.360282 -0.027878 -0.028541 8 O 0.003503 -0.043896 0.245060 -0.057446 0.001635 0.001542 9 H -0.000081 -0.004107 -0.025887 0.008434 -0.000152 -0.000122 10 H 0.001023 -0.069069 0.369384 -0.057909 -0.004915 0.006375 11 H -0.035714 0.363838 -0.037137 0.006035 -0.000193 -0.000035 12 H -0.032941 0.362106 -0.032820 -0.010446 -0.000077 0.006561 13 H 0.369682 -0.022447 0.003429 0.000016 0.000001 -0.000033 14 H 0.377525 -0.037544 -0.004251 -0.000665 -0.000028 0.000087 15 H 0.380166 -0.034303 -0.005349 0.002948 -0.000096 0.000259 7 8 9 10 11 12 1 C 0.001333 0.003503 -0.000081 0.001023 -0.035714 -0.032941 2 C -0.003686 -0.043896 -0.004107 -0.069069 0.363838 0.362106 3 C -0.026539 0.245060 -0.025887 0.369384 -0.037137 -0.032820 4 C 0.360282 -0.057446 0.008434 -0.057909 0.006035 -0.010446 5 H -0.027878 0.001635 -0.000152 -0.004915 -0.000193 -0.000077 6 H -0.028541 0.001542 -0.000122 0.006375 -0.000035 0.006561 7 H 0.577113 0.003192 -0.000324 -0.000042 -0.000032 0.000220 8 O 0.003192 8.284528 0.228559 -0.040172 -0.001909 0.003319 9 H -0.000324 0.228559 0.406748 -0.003982 0.007668 -0.000737 10 H -0.000042 -0.040172 -0.003982 0.686429 -0.005358 0.007255 11 H -0.000032 -0.001909 0.007668 -0.005358 0.628176 -0.039260 12 H 0.000220 0.003319 -0.000737 0.007255 -0.039260 0.596028 13 H 0.000013 -0.000058 -0.000009 -0.000165 -0.004578 -0.002376 14 H 0.000406 0.000012 -0.000003 0.006239 -0.003767 0.005133 15 H 0.002380 0.000001 0.000016 -0.000243 0.005181 -0.004603 13 14 15 1 C 0.369682 0.377525 0.380166 2 C -0.022447 -0.037544 -0.034303 3 C 0.003429 -0.004251 -0.005349 4 C 0.000016 -0.000665 0.002948 5 H 0.000001 -0.000028 -0.000096 6 H -0.000033 0.000087 0.000259 7 H 0.000013 0.000406 0.002380 8 O -0.000058 0.000012 0.000001 9 H -0.000009 -0.000003 0.000016 10 H -0.000165 0.006239 -0.000243 11 H -0.004578 -0.003767 0.005181 12 H -0.002376 0.005133 -0.004603 13 H 0.571013 -0.031233 -0.030578 14 H -0.031233 0.577231 -0.032454 15 H -0.030578 -0.032454 0.565644 Mulliken charges: 1 1 C -0.453007 2 C -0.266634 3 C 0.153721 4 C -0.447056 5 H 0.157774 6 H 0.150452 7 H 0.142104 8 O -0.627869 9 H 0.383979 10 H 0.105150 11 H 0.117086 12 H 0.142637 13 H 0.147323 14 H 0.143311 15 H 0.151030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011343 2 C -0.006911 3 C 0.258871 4 C 0.003273 8 O -0.243890 APT charges: 1 1 C 0.079470 2 C 0.077494 3 C 0.550393 4 C 0.029745 5 H -0.013053 6 H -0.013947 7 H -0.010619 8 O -0.610877 9 H 0.227217 10 H -0.120737 11 H -0.074293 12 H -0.043778 13 H -0.029915 14 H -0.026636 15 H -0.020463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002455 2 C -0.040577 3 C 0.429655 4 C -0.007874 8 O -0.383660 Electronic spatial extent (au): = 524.9731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3517 Y= -0.5909 Z= 0.6044 Tot= 1.5942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6586 YY= -29.6278 ZZ= -32.9418 XY= -0.2721 XZ= 1.0278 YZ= -0.9583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5825 YY= 3.4483 ZZ= 0.1342 XY= -0.2721 XZ= 1.0278 YZ= -0.9583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2634 YYY= -12.2844 ZZZ= -0.2618 XYY= 7.0307 XXY= -1.1708 XXZ= 1.0198 XZZ= 2.1031 YZZ= -1.1961 YYZ= 1.7010 XYZ= -1.2210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.2738 YYYY= -184.2027 ZZZZ= -69.8250 XXXY= -0.5573 XXXZ= 4.8542 YYYX= -20.3569 YYYZ= -2.5535 ZZZX= -0.9339 ZZZY= -1.1364 XXYY= -93.6338 XXZZ= -81.2722 YYZZ= -45.8579 XXYZ= -0.8283 YYXZ= 2.7824 ZZXY= -1.7088 N-N= 1.924393357680D+02 E-N=-9.282645347986D+02 KE= 2.314495744621D+02 Exact polarizability: 50.359 0.214 48.589 -0.366 -0.248 42.431 Approx polarizability: 62.351 -1.004 63.719 -1.349 -0.484 59.999 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 --- -15.2131 -9.5947 -0.0008 -0.0004 0.0009 3.6467 Low frequencies --- 107.0060 211.1533 247.4591 Diagonal vibrational polarizability: 12.7064461 3.8366599 26.7020940 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 -- 106.9589 211.1303 247.4515 Red. masses -- 1.8129 1.0502 1.2052 Frc consts -- 0.0122 0.0276 0.0435 IR Inten -- 0.2269 0.4423 6.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.11 0.00 0.00 0.02 -0.01 0.03 -0.02 2 6 0.00 -0.08 0.11 -0.01 0.01 -0.03 -0.01 -0.03 0.08 3 6 0.02 -0.04 0.04 -0.01 -0.01 -0.02 0.02 -0.01 0.02 4 6 -0.09 -0.01 0.07 0.01 0.00 0.03 -0.01 -0.01 0.00 5 1 0.00 -0.03 -0.09 -0.17 0.12 0.34 -0.22 0.17 0.31 6 1 -0.30 0.08 0.06 0.39 -0.05 0.06 0.39 -0.14 0.03 7 1 -0.03 -0.04 0.29 -0.17 -0.06 -0.28 -0.22 -0.08 -0.37 8 8 0.02 0.02 -0.09 0.00 0.00 -0.01 0.01 0.01 -0.07 9 1 0.07 0.00 -0.15 0.03 0.01 0.06 0.13 0.04 0.11 10 1 0.11 -0.09 0.05 -0.04 -0.04 -0.03 0.09 -0.02 0.03 11 1 -0.08 -0.02 0.33 0.00 0.00 -0.04 -0.04 0.00 0.15 12 1 0.06 -0.31 0.12 -0.04 0.01 -0.04 0.02 -0.11 0.08 13 1 0.01 0.00 0.06 -0.04 -0.22 0.40 0.02 0.23 -0.34 14 1 0.03 0.47 -0.12 0.26 0.35 0.05 -0.25 -0.20 -0.05 15 1 0.08 -0.02 -0.46 -0.19 -0.12 -0.31 0.18 0.12 0.21 4 5 6 A A A Frequencies -- 255.9229 316.3014 397.8209 Red. masses -- 2.5912 1.0696 2.5788 Frc consts -- 0.1000 0.0630 0.2405 IR Inten -- 0.2784 115.5209 5.2356 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.07 -0.02 0.00 0.00 0.05 -0.01 -0.03 2 6 -0.01 -0.04 -0.13 -0.01 0.01 -0.01 0.13 0.14 0.03 3 6 -0.03 -0.10 -0.04 0.00 0.00 -0.01 0.11 0.04 0.07 4 6 -0.20 -0.06 -0.03 0.01 0.00 0.02 -0.15 0.06 -0.02 5 1 -0.24 0.07 -0.03 0.07 -0.06 -0.05 -0.24 0.43 -0.10 6 1 -0.21 -0.05 -0.03 -0.10 0.07 0.02 -0.25 0.02 -0.03 7 1 -0.29 -0.17 -0.03 0.06 0.01 0.13 -0.37 -0.17 -0.03 8 8 0.08 0.02 0.09 -0.01 -0.02 -0.05 -0.07 -0.19 -0.03 9 1 0.18 0.02 0.15 0.40 0.16 0.87 -0.25 -0.12 0.11 10 1 -0.14 -0.11 -0.05 0.03 -0.02 -0.01 0.19 0.05 0.08 11 1 -0.11 -0.07 -0.24 0.00 0.00 -0.04 0.14 0.09 -0.14 12 1 -0.05 0.08 -0.13 -0.01 0.03 -0.01 0.22 0.29 0.04 13 1 -0.01 0.39 0.10 -0.02 -0.03 0.02 0.15 -0.17 -0.05 14 1 0.28 0.02 0.09 -0.01 0.01 0.00 0.00 -0.01 -0.03 15 1 0.33 0.19 0.22 -0.05 -0.01 -0.02 -0.12 -0.03 -0.05 7 8 9 A A A Frequencies -- 427.8283 498.9588 784.7458 Red. masses -- 2.4511 2.9899 1.4261 Frc consts -- 0.2643 0.4386 0.5174 IR Inten -- 3.3144 10.6693 3.1250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.04 -0.01 0.16 -0.03 -0.02 -0.03 -0.03 0.02 2 6 -0.04 0.14 0.02 0.10 0.00 -0.01 -0.05 -0.12 0.02 3 6 0.06 -0.08 0.11 -0.11 0.01 0.20 0.01 0.00 0.06 4 6 -0.02 -0.15 -0.04 0.01 -0.11 -0.01 0.02 0.11 -0.02 5 1 0.01 -0.02 -0.21 0.11 -0.20 -0.17 0.03 0.11 -0.04 6 1 -0.12 -0.38 -0.06 0.01 -0.50 -0.03 0.04 0.06 -0.02 7 1 -0.03 -0.13 -0.12 0.17 0.15 -0.22 0.05 0.16 -0.06 8 8 0.15 0.06 -0.01 -0.19 0.13 -0.09 0.02 -0.03 -0.01 9 1 0.29 -0.01 -0.16 0.03 0.12 0.03 -0.01 -0.03 -0.02 10 1 0.12 -0.15 0.11 -0.07 -0.05 0.20 0.11 0.03 0.07 11 1 -0.13 0.06 -0.28 0.12 -0.06 -0.24 0.08 -0.26 -0.50 12 1 0.02 0.40 0.02 0.30 0.24 0.02 -0.08 0.43 0.03 13 1 -0.04 -0.16 -0.02 0.10 0.00 0.07 -0.16 0.23 -0.03 14 1 -0.22 0.10 -0.02 0.24 0.02 -0.01 -0.16 0.28 0.00 15 1 -0.35 0.00 -0.10 0.19 -0.04 -0.05 0.38 -0.09 -0.21 10 11 12 A A A Frequencies -- 834.8150 935.8026 983.3561 Red. masses -- 1.6006 1.8850 1.2395 Frc consts -- 0.6572 0.9726 0.7062 IR Inten -- 2.4894 12.8783 4.3337 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 0.09 0.01 0.01 -0.06 0.03 -0.04 2 6 0.04 0.05 0.10 -0.01 0.05 0.04 0.04 -0.03 0.03 3 6 -0.03 -0.01 -0.13 -0.14 -0.03 0.01 -0.02 0.03 0.03 4 6 -0.03 -0.10 -0.02 -0.09 0.12 0.00 -0.06 -0.03 -0.06 5 1 -0.07 -0.31 0.23 0.07 -0.29 -0.02 -0.07 -0.41 0.27 6 1 0.10 0.25 0.00 0.14 -0.14 0.01 0.20 0.32 -0.02 7 1 -0.01 -0.16 0.17 0.24 0.59 -0.23 0.10 0.07 0.13 8 8 -0.03 0.04 0.02 0.10 -0.08 -0.02 0.03 -0.02 -0.01 9 1 -0.03 0.03 0.01 0.08 -0.08 -0.01 -0.01 -0.01 -0.01 10 1 -0.02 0.16 -0.12 -0.12 -0.20 0.00 0.20 0.31 0.05 11 1 0.15 -0.03 -0.18 -0.19 0.06 0.04 -0.08 -0.06 -0.11 12 1 -0.19 0.34 0.08 -0.07 0.04 0.04 0.44 0.09 0.07 13 1 0.27 -0.14 -0.25 0.31 -0.26 -0.12 -0.19 0.07 0.18 14 1 -0.37 0.19 -0.01 -0.09 -0.08 -0.01 0.23 -0.11 0.00 15 1 0.11 -0.10 -0.23 -0.16 -0.01 -0.03 -0.12 0.09 0.16 13 14 15 A A A Frequencies -- 1006.6212 1056.7252 1112.4578 Red. masses -- 1.7908 2.9861 1.5185 Frc consts -- 1.0692 1.9646 1.1072 IR Inten -- 36.1610 12.9077 5.5338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.04 -0.13 0.16 0.11 0.03 0.06 0.01 2 6 0.09 0.02 -0.04 0.25 -0.13 -0.06 -0.03 -0.10 -0.03 3 6 -0.04 0.14 -0.04 0.01 -0.14 -0.03 0.13 0.07 -0.03 4 6 -0.07 -0.07 0.08 0.00 0.08 -0.02 -0.05 -0.03 0.06 5 1 0.03 -0.23 -0.04 0.04 0.04 -0.06 0.05 -0.18 -0.03 6 1 -0.02 -0.39 0.07 0.04 0.05 -0.03 0.04 -0.27 0.05 7 1 0.06 0.15 -0.11 0.05 0.16 -0.08 0.06 0.14 -0.07 8 8 0.07 -0.05 -0.03 -0.09 0.03 0.02 -0.01 0.03 0.00 9 1 -0.25 0.05 0.10 0.14 -0.03 -0.06 -0.54 0.19 0.20 10 1 -0.10 -0.06 -0.06 -0.19 -0.27 -0.05 0.30 0.06 -0.01 11 1 0.53 0.05 0.15 0.21 -0.13 -0.06 -0.33 -0.13 -0.19 12 1 -0.01 -0.11 -0.05 0.29 -0.14 -0.06 -0.14 0.02 -0.04 13 1 -0.25 0.27 0.02 0.11 -0.11 -0.08 0.18 -0.18 -0.04 14 1 -0.09 0.21 0.03 -0.48 0.12 0.08 -0.10 -0.10 0.00 15 1 0.26 -0.03 -0.06 -0.42 0.12 0.02 -0.27 0.05 0.02 16 17 18 A A A Frequencies -- 1157.8753 1204.3190 1286.1680 Red. masses -- 2.2908 1.9652 1.1881 Frc consts -- 1.8095 1.6793 1.1580 IR Inten -- 32.8618 16.6492 59.3984 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.06 0.01 -0.05 0.08 0.01 0.04 -0.05 2 6 -0.01 -0.10 -0.08 -0.02 0.06 -0.16 0.00 -0.03 0.01 3 6 -0.14 0.16 0.12 0.12 -0.02 0.16 0.06 0.02 -0.01 4 6 0.08 -0.06 -0.01 -0.07 0.00 -0.08 -0.04 0.01 0.04 5 1 -0.06 0.23 0.06 -0.07 -0.32 0.19 0.04 -0.11 -0.04 6 1 -0.15 0.10 -0.01 0.22 0.26 -0.04 0.04 -0.20 0.04 7 1 -0.14 -0.37 0.15 0.14 0.14 0.13 0.02 0.10 -0.03 8 8 0.08 -0.06 -0.06 -0.03 0.00 -0.01 -0.04 -0.02 0.01 9 1 0.04 -0.04 -0.03 0.10 -0.03 -0.03 0.53 -0.19 -0.21 10 1 -0.29 0.45 0.10 0.10 0.08 0.16 -0.02 0.42 -0.01 11 1 -0.05 -0.09 -0.05 -0.08 0.16 0.23 0.30 -0.06 -0.04 12 1 -0.04 -0.06 -0.08 -0.30 -0.34 -0.19 -0.45 0.06 -0.03 13 1 0.28 -0.19 -0.13 0.04 0.08 -0.15 -0.01 -0.04 0.08 14 1 -0.29 -0.01 0.03 -0.26 0.20 0.04 0.10 -0.12 -0.03 15 1 -0.25 0.02 -0.07 0.18 -0.13 -0.18 -0.15 0.08 0.09 19 20 21 A A A Frequencies -- 1308.6353 1352.9048 1410.6244 Red. masses -- 1.2357 1.2497 1.3829 Frc consts -- 1.2468 1.3477 1.6213 IR Inten -- 12.4344 5.4988 7.3528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.07 -0.03 -0.05 -0.02 -0.01 -0.02 -0.01 2 6 -0.02 0.02 -0.04 0.12 0.01 0.04 0.12 0.00 -0.01 3 6 -0.01 -0.01 -0.08 0.04 -0.01 0.00 -0.12 0.01 0.00 4 6 0.00 0.01 0.07 0.00 0.01 0.01 0.04 0.04 -0.01 5 1 0.08 0.03 -0.12 0.02 -0.02 -0.01 0.02 -0.09 0.12 6 1 -0.05 -0.23 0.05 0.00 -0.06 0.01 -0.18 -0.13 -0.03 7 1 -0.04 0.05 -0.12 -0.01 0.00 0.01 -0.15 -0.18 0.00 8 8 -0.02 -0.01 0.02 0.01 0.00 -0.03 0.00 0.00 0.02 9 1 0.28 -0.10 -0.12 -0.06 0.03 0.03 0.06 -0.02 -0.02 10 1 0.22 0.46 -0.05 -0.61 0.22 -0.05 0.71 -0.09 0.07 11 1 -0.34 0.06 0.02 -0.63 0.03 -0.06 -0.28 0.04 0.01 12 1 0.53 -0.10 0.01 -0.25 0.05 0.00 -0.44 -0.03 -0.07 13 1 0.04 0.05 -0.12 -0.16 0.11 0.07 -0.09 0.09 0.01 14 1 -0.14 0.13 0.04 0.04 0.11 -0.01 0.02 0.10 -0.01 15 1 0.13 -0.10 -0.14 0.09 0.00 0.08 -0.02 0.02 0.08 22 23 24 A A A Frequencies -- 1420.5183 1440.7140 1466.1383 Red. masses -- 1.2758 1.2277 1.5461 Frc consts -- 1.5168 1.5013 1.9581 IR Inten -- 7.3253 3.5973 24.8873 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.11 -0.06 -0.03 -0.03 0.01 0.01 2 6 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.05 0.00 3 6 0.05 0.08 -0.01 -0.01 0.00 -0.01 0.03 0.17 -0.03 4 6 0.00 0.09 -0.05 -0.01 -0.05 0.02 -0.03 -0.10 0.00 5 1 0.06 -0.42 0.20 -0.01 0.16 -0.12 -0.09 0.21 -0.09 6 1 0.00 -0.39 -0.06 0.02 0.23 0.03 0.10 0.27 0.03 7 1 -0.23 -0.33 0.25 0.10 0.15 -0.14 0.19 0.18 -0.04 8 8 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 0.03 9 1 0.20 -0.07 -0.07 0.01 0.00 -0.01 0.41 -0.15 -0.15 10 1 -0.18 -0.37 -0.04 0.06 -0.01 -0.01 0.05 -0.55 -0.04 11 1 -0.06 -0.02 -0.03 0.01 0.02 0.04 -0.35 0.01 0.07 12 1 0.22 0.03 0.03 0.02 0.04 0.01 0.03 0.18 0.00 13 1 -0.08 0.13 0.07 -0.29 0.36 0.26 0.06 -0.10 -0.05 14 1 -0.19 0.05 -0.02 -0.47 0.23 -0.09 0.09 -0.05 0.03 15 1 -0.17 -0.01 0.02 -0.47 0.03 0.21 0.14 -0.02 -0.06 25 26 27 A A A Frequencies -- 1514.1802 1516.6039 1529.3020 Red. masses -- 1.0670 1.0569 1.0419 Frc consts -- 1.4413 1.4323 1.4356 IR Inten -- 1.3201 3.8467 5.1144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.02 2 6 0.01 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 -0.02 0.01 -0.03 -0.02 -0.02 -0.01 0.00 0.00 4 6 -0.01 0.02 0.02 -0.03 0.01 -0.03 -0.03 0.00 0.00 5 1 0.18 -0.17 -0.24 -0.13 0.36 -0.03 0.10 0.05 -0.29 6 1 0.14 0.13 0.03 0.39 -0.37 0.00 0.37 0.01 0.03 7 1 -0.21 -0.15 -0.13 0.25 0.03 0.60 -0.05 -0.11 0.17 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 0.02 0.03 -0.04 0.02 0.02 -0.01 0.00 0.01 10 1 0.00 0.05 0.01 0.09 0.07 -0.01 0.01 -0.02 0.01 11 1 -0.03 0.13 0.52 -0.03 0.05 0.16 0.04 -0.03 -0.06 12 1 -0.02 0.54 -0.01 0.00 0.15 -0.01 -0.02 -0.03 0.01 13 1 -0.07 0.13 0.00 -0.05 -0.05 0.18 0.10 0.21 -0.50 14 1 0.02 -0.25 0.01 -0.15 -0.09 -0.02 0.39 0.37 0.05 15 1 -0.06 -0.08 -0.26 0.08 0.00 -0.01 -0.32 0.01 0.13 28 29 30 A A A Frequencies -- 1535.2412 1538.4773 2958.1091 Red. masses -- 1.0506 1.0696 1.0832 Frc consts -- 1.4589 1.4916 5.5846 IR Inten -- 2.5636 4.3780 62.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.01 0.02 0.03 0.04 0.00 -0.01 0.01 3 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.08 4 6 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 -0.25 0.12 0.47 0.00 0.06 -0.05 -0.03 -0.01 -0.01 6 1 -0.41 -0.17 -0.06 0.08 0.01 0.01 0.00 0.00 -0.05 7 1 0.24 0.23 0.02 0.03 0.01 0.05 0.02 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.05 -0.02 0.01 -0.03 0.00 -0.09 -0.02 0.98 11 1 0.01 0.04 0.23 -0.03 -0.06 -0.30 0.00 0.07 -0.02 12 1 0.02 0.26 0.01 -0.07 -0.29 0.02 0.01 0.00 -0.06 13 1 0.00 0.23 -0.28 -0.17 0.36 -0.03 0.00 0.00 0.01 14 1 0.22 0.05 0.03 0.05 -0.48 0.03 0.00 0.00 -0.02 15 1 -0.26 -0.06 -0.11 -0.21 -0.19 -0.56 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3012.5580 3046.9310 3057.7134 Red. masses -- 1.0671 1.0376 1.0365 Frc consts -- 5.7059 5.6753 5.7097 IR Inten -- 44.0093 22.1776 10.9485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 0.02 0.03 -0.01 0.00 0.00 2 6 0.00 -0.07 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 5 1 0.02 0.00 0.01 0.05 0.02 0.02 -0.43 -0.14 -0.21 6 1 0.00 0.00 -0.02 0.01 0.00 -0.07 -0.05 -0.02 0.68 7 1 -0.01 0.01 0.00 -0.06 0.05 0.02 0.37 -0.32 -0.15 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 11 1 0.06 0.89 -0.26 0.00 -0.02 0.00 0.00 0.05 -0.01 12 1 -0.04 -0.03 0.34 -0.01 0.00 0.09 0.01 0.00 -0.05 13 1 -0.04 -0.03 -0.03 0.38 0.24 0.20 0.05 0.03 0.03 14 1 0.00 0.00 0.02 0.06 0.00 -0.69 0.01 0.00 -0.09 15 1 0.00 -0.05 0.02 0.00 -0.47 0.17 0.00 -0.04 0.01 34 35 36 A A A Frequencies -- 3066.4182 3111.0422 3119.4014 Red. masses -- 1.0944 1.1007 1.1026 Frc consts -- 6.0632 6.2770 6.3216 IR Inten -- 24.5757 44.6523 40.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.01 -0.08 0.04 0.08 -0.01 2 6 0.01 0.03 -0.08 0.00 0.01 -0.02 0.00 0.01 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 5 1 -0.05 -0.01 -0.02 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 6 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 0.17 7 1 0.05 -0.04 -0.02 -0.01 0.01 0.00 -0.15 0.13 0.06 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.02 11 1 -0.02 -0.30 0.07 0.00 -0.07 0.02 0.00 -0.10 0.03 12 1 -0.09 -0.02 0.90 -0.02 0.00 0.21 -0.01 0.00 0.06 13 1 -0.09 -0.06 -0.04 0.44 0.27 0.20 -0.50 -0.29 -0.25 14 1 0.01 0.00 -0.11 -0.07 0.01 0.68 0.00 0.02 0.08 15 1 0.00 0.19 -0.06 0.00 -0.37 0.11 0.02 -0.66 0.24 37 38 39 A A A Frequencies -- 3127.7447 3137.6869 3736.9573 Red. masses -- 1.1014 1.1025 1.0660 Frc consts -- 6.3483 6.3953 8.7705 IR Inten -- 33.3627 23.8729 5.7109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.03 -0.08 -0.09 0.02 0.00 0.00 0.00 0.00 5 1 0.46 0.15 0.19 0.59 0.21 0.28 0.00 0.00 0.00 6 1 -0.06 -0.03 0.70 -0.02 0.00 -0.02 0.00 0.00 0.00 7 1 -0.32 0.27 0.11 0.50 -0.44 -0.21 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.95 0.26 10 1 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.10 0.06 0.05 -0.06 -0.04 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.16 -0.06 0.00 -0.14 0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 233.976607 528.339663 690.985133 X 0.999645 0.026646 0.000274 Y -0.026643 0.999612 -0.008126 Z -0.000490 0.008115 0.999967 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37018 0.16394 0.12535 Rotational constants (GHZ): 7.71334 3.41587 2.61184 Zero-point vibrational energy 360274.3 (Joules/Mol) 86.10763 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.89 303.77 356.03 368.22 455.09 (Kelvin) 572.37 615.55 717.89 1129.07 1201.11 1346.41 1414.83 1448.30 1520.39 1600.58 1665.92 1732.74 1850.51 1882.83 1946.53 2029.57 2043.81 2072.86 2109.44 2178.56 2182.05 2200.32 2208.87 2213.52 4256.05 4334.39 4383.85 4399.36 4411.89 4476.09 4488.12 4500.12 4514.43 5376.64 Zero-point correction= 0.137221 (Hartree/Particle) Thermal correction to Energy= 0.143950 Thermal correction to Enthalpy= 0.144894 Thermal correction to Gibbs Free Energy= 0.107585 Sum of electronic and zero-point Energies= -233.528979 Sum of electronic and thermal Energies= -233.522250 Sum of electronic and thermal Enthalpies= -233.521306 Sum of electronic and thermal Free Energies= -233.558615 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.330 23.686 78.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.949 Vibrational 88.553 17.724 13.750 Vibration 1 0.606 1.944 3.323 Vibration 2 0.643 1.824 2.034 Vibration 3 0.661 1.767 1.749 Vibration 4 0.666 1.753 1.689 Vibration 5 0.703 1.642 1.329 Vibration 6 0.764 1.475 0.971 Vibration 7 0.789 1.410 0.866 Vibration 8 0.854 1.252 0.661 Q Log10(Q) Ln(Q) Total Bot 0.326750D-49 -49.485784 -113.945228 Total V=0 0.428025D+14 13.631469 31.387617 Vib (Bot) 0.124637D-61 -61.904354 -142.540043 Vib (Bot) 1 0.191609D+01 0.282415 0.650284 Vib (Bot) 2 0.940302D+00 -0.026733 -0.061555 Vib (Bot) 3 0.789676D+00 -0.102551 -0.236133 Vib (Bot) 4 0.760458D+00 -0.118925 -0.273834 Vib (Bot) 5 0.595623D+00 -0.225029 -0.518148 Vib (Bot) 6 0.448745D+00 -0.348000 -0.801300 Vib (Bot) 7 0.407952D+00 -0.389391 -0.896605 Vib (Bot) 8 0.329696D+00 -0.481886 -1.109583 Vib (V=0) 0.163267D+02 1.212899 2.792802 Vib (V=0) 1 0.248025D+01 0.394495 0.908359 Vib (V=0) 2 0.156497D+01 0.194507 0.447868 Vib (V=0) 3 0.143466D+01 0.156749 0.360927 Vib (V=0) 4 0.141011D+01 0.149252 0.343666 Vib (V=0) 5 0.127767D+01 0.106418 0.245036 Vib (V=0) 6 0.117184D+01 0.068869 0.158577 Vib (V=0) 7 0.114531D+01 0.058923 0.135675 Vib (V=0) 8 0.109892D+01 0.040964 0.094324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.104622D+06 5.019624 11.558110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044952 -0.000035830 -0.000067982 2 6 -0.000141879 -0.000048455 0.000085420 3 6 0.000096304 0.000036542 0.000077090 4 6 -0.000027194 -0.000069178 0.000012525 5 1 0.000005591 0.000039731 0.000022671 6 1 -0.000000057 0.000039962 0.000016099 7 1 0.000003159 0.000049287 0.000020710 8 8 -0.000004239 -0.000054008 -0.000133059 9 1 -0.000018459 0.000023416 -0.000018849 10 1 -0.000015929 -0.000007450 0.000002871 11 1 0.000035993 0.000025502 -0.000032783 12 1 0.000022829 -0.000005999 -0.000034329 13 1 0.000001053 -0.000008952 0.000010677 14 1 0.000002887 0.000012367 0.000022218 15 1 -0.000005012 0.000003065 0.000016723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141879 RMS 0.000045924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152343 RMS 0.000026947 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 --- 0.00188 0.00214 0.00351 0.00388 0.03419 Eigenvalues --- 0.04011 0.04244 0.04656 0.04695 0.04769 Eigenvalues --- 0.04839 0.05766 0.06976 0.07378 0.10881 Eigenvalues --- 0.12528 0.12577 0.13036 0.14207 0.14567 Eigenvalues --- 0.16081 0.16626 0.18594 0.19504 0.22131 Eigenvalues --- 0.27797 0.29753 0.30204 0.30582 0.32347 Eigenvalues --- 0.33531 0.33550 0.33809 0.33927 0.34365 Eigenvalues --- 0.34718 0.34914 0.37207 0.50327 Angle between quadratic step and forces= 65.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042803 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89598 0.00000 0.00000 0.00010 0.00010 2.89608 R2 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R3 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 R4 2.07011 -0.00002 0.00000 -0.00008 -0.00008 2.07003 R5 2.90310 0.00004 0.00000 0.00024 0.00024 2.90334 R6 2.08088 -0.00001 0.00000 -0.00004 -0.00004 2.08084 R7 2.07520 -0.00002 0.00000 -0.00010 -0.00010 2.07510 R8 2.88081 -0.00006 0.00000 -0.00011 -0.00011 2.88070 R9 2.70459 -0.00015 0.00000 -0.00042 -0.00042 2.70417 R10 2.08830 -0.00001 0.00000 -0.00003 -0.00003 2.08827 R11 2.06807 0.00001 0.00000 0.00003 0.00003 2.06810 R12 2.07157 -0.00002 0.00000 -0.00010 -0.00010 2.07148 R13 2.06840 -0.00002 0.00000 -0.00006 -0.00006 2.06834 R14 1.83321 0.00001 0.00000 0.00003 0.00003 1.83324 A1 1.93550 -0.00002 0.00000 -0.00014 -0.00014 1.93536 A2 1.94282 -0.00003 0.00000 -0.00028 -0.00028 1.94254 A3 1.95032 0.00000 0.00000 0.00001 0.00001 1.95033 A4 1.87718 0.00002 0.00000 0.00006 0.00006 1.87724 A5 1.87568 0.00001 0.00000 0.00010 0.00010 1.87578 A6 1.87904 0.00003 0.00000 0.00028 0.00028 1.87932 A7 2.00162 -0.00004 0.00000 -0.00033 -0.00033 2.00129 A8 1.89942 0.00000 0.00000 -0.00016 -0.00016 1.89926 A9 1.92764 0.00000 0.00000 0.00006 0.00006 1.92771 A10 1.88492 0.00000 0.00000 -0.00025 -0.00025 1.88467 A11 1.88929 0.00002 0.00000 0.00012 0.00012 1.88942 A12 1.85494 0.00002 0.00000 0.00062 0.00062 1.85556 A13 1.98379 0.00003 0.00000 0.00009 0.00009 1.98388 A14 1.93030 -0.00002 0.00000 -0.00014 -0.00014 1.93017 A15 1.89183 0.00000 0.00000 -0.00009 -0.00009 1.89174 A16 1.84774 -0.00002 0.00000 -0.00008 -0.00008 1.84766 A17 1.89565 0.00000 0.00000 0.00004 0.00004 1.89569 A18 1.91351 0.00001 0.00000 0.00019 0.00019 1.91370 A19 1.91863 -0.00003 0.00000 -0.00037 -0.00037 1.91826 A20 1.92466 -0.00002 0.00000 -0.00006 -0.00006 1.92460 A21 1.94340 -0.00004 0.00000 -0.00026 -0.00026 1.94314 A22 1.88720 0.00003 0.00000 0.00021 0.00021 1.88741 A23 1.89182 0.00003 0.00000 0.00008 0.00008 1.89190 A24 1.89688 0.00004 0.00000 0.00042 0.00042 1.89730 A25 1.87681 -0.00004 0.00000 -0.00009 -0.00009 1.87672 D1 -3.06146 0.00001 0.00000 0.00031 0.00031 -3.06114 D2 -0.94848 -0.00001 0.00000 -0.00035 -0.00035 -0.94883 D3 1.08150 0.00001 0.00000 0.00034 0.00034 1.08184 D4 -0.97223 0.00000 0.00000 0.00011 0.00011 -0.97211 D5 1.14075 -0.00002 0.00000 -0.00055 -0.00055 1.14020 D6 -3.11245 0.00000 0.00000 0.00014 0.00014 -3.11231 D7 1.12940 0.00001 0.00000 0.00028 0.00028 1.12968 D8 -3.04081 -0.00001 0.00000 -0.00038 -0.00038 -3.04119 D9 -1.01083 0.00001 0.00000 0.00031 0.00031 -1.01052 D10 -1.13618 -0.00001 0.00000 0.00018 0.00018 -1.13600 D11 3.07146 0.00000 0.00000 0.00032 0.00032 3.07178 D12 0.97324 0.00000 0.00000 0.00023 0.00023 0.97347 D13 3.02609 0.00001 0.00000 0.00079 0.00079 3.02688 D14 0.95054 0.00003 0.00000 0.00092 0.00092 0.95147 D15 -1.14768 0.00002 0.00000 0.00084 0.00084 -1.14684 D16 1.02462 -0.00002 0.00000 0.00013 0.00013 1.02475 D17 -1.05093 0.00000 0.00000 0.00026 0.00026 -1.05067 D18 3.13403 -0.00001 0.00000 0.00017 0.00017 3.13421 D19 -3.08045 0.00001 0.00000 0.00067 0.00067 -3.07978 D20 -1.00126 0.00001 0.00000 0.00066 0.00066 -1.00060 D21 1.10593 0.00002 0.00000 0.00098 0.00098 1.10691 D22 -0.95826 -0.00001 0.00000 0.00050 0.00050 -0.95775 D23 1.12093 -0.00001 0.00000 0.00049 0.00049 1.12142 D24 -3.05506 0.00000 0.00000 0.00081 0.00081 -3.05425 D25 1.09547 -0.00001 0.00000 0.00070 0.00070 1.09616 D26 -3.10853 0.00000 0.00000 0.00069 0.00069 -3.10784 D27 -1.00134 0.00001 0.00000 0.00101 0.00101 -1.00033 D28 -0.96784 0.00000 0.00000 -0.00057 -0.00057 -0.96841 D29 -3.12409 -0.00001 0.00000 -0.00055 -0.00055 -3.12465 D30 1.11735 0.00000 0.00000 -0.00065 -0.00065 1.11670 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001554 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.541301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0955 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0955 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1012 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0982 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5245 -DE/DX = -0.0001 ! ! R9 R(3,8) 1.4312 -DE/DX = -0.0002 ! ! R10 R(3,10) 1.1051 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0944 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0962 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0946 -DE/DX = 0.0 ! ! R14 R(8,9) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8961 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.3157 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.745 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.5543 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.4685 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.6612 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6846 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.8286 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.4458 -DE/DX = 0.0 ! ! A10 A(3,2,11) 107.9977 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.2485 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.2803 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6628 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.5981 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.3941 -DE/DX = 0.0 ! ! A16 A(4,3,8) 105.8676 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.613 -DE/DX = 0.0 ! ! A18 A(8,3,10) 109.6363 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9293 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.2751 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3486 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1286 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.3935 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.6831 -DE/DX = 0.0 ! ! A25 A(3,8,9) 107.5331 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -175.4086 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -54.3441 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 61.9655 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -55.7044 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 65.3601 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -178.3304 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 64.7099 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -174.2256 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -57.916 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -65.0981 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 175.9817 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 55.7625 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 173.3823 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 54.4622 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -65.757 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) 58.7063 -DE/DX = 0.0 ! ! D17 D(12,2,3,8) -60.2139 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 179.5669 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -176.4967 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -57.368 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 63.3653 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -54.9041 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 64.2246 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -175.0421 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 62.7656 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) -178.1057 -DE/DX = 0.0 ! ! D27 D(10,3,4,7) -57.3725 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) -55.4533 -DE/DX = 0.0 ! ! D29 D(4,3,8,9) -178.9974 -DE/DX = 0.0 ! ! D30 D(10,3,8,9) 64.0197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C4H10O1\JZHOU\10-Jun-2019\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \C4H10O\\0,1\C,-0.0940686699,0.0592223001,-0.0206976899\C,0.0230116899 ,-0.0123651959,1.5056322908\C,1.4637685473,-0.0254918145,2.0386617891\ C,2.2523045726,-1.2678048402,1.6401006132\H,3.2444204319,-1.2438172988 ,2.1013887891\H,1.7372593032,-2.1717200357,1.9856207162\H,2.3775799619 ,-1.328950747,0.5544632821\O,1.4714930433,0.0005174528,3.4696139499\H, 0.9606685047,0.7758881241,3.7505774459\H,1.9881623661,0.8654437145,1.6 482087573\H,-0.4936016713,0.8562639299,1.9428173233\H,-0.4934696668,-0 .9025765985,1.8886527957\H,-1.1417279215,0.1469938642,-0.3285184847\H, 0.442593431,0.9283379016,-0.4215865905\H,0.3161121896,-0.8354861127,-0 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0.00002267,0.00000006,-0.00003996,-0.00001610,-0.00000316,-0.00004929, -0.00002071,0.00000424,0.00005401,0.00013306,0.00001846,-0.00002342,0. 00001885,0.00001593,0.00000745,-0.00000287,-0.00003599,-0.00002550,0.0 0003278,-0.00002283,0.00000600,0.00003433,-0.00000105,0.00000895,-0.00 001068,-0.00000289,-0.00001237,-0.00002222,0.00000501,-0.00000307,-0.0 0001672\\\@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 2 minutes 21.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 16:20:57 2019.