Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124568/Gau-6212.inp" -scrdir="/scratch/webmo-13362/124568/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6213. 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 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------ Benzaldehyde ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.34198 B2 1.34199 B3 1.34277 B4 1.34514 B5 1.34286 B6 1.10406 B7 1.35844 B8 1.20923 B9 1.11466 B10 1.10431 B11 1.10401 B12 1.10393 B13 1.10405 A1 119.96697 A2 120.19537 A3 119.68378 A4 120.21215 A5 118.44064 A6 119.84144 A7 125.95991 A8 116.68903 A9 121.80465 A10 119.99208 A11 120.01363 A12 119.80029 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 0. D7 -180. D8 180. D9 -180. D10 180. D11 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.3429 estimate D2E/DX2 ! ! R3 R(1,14) 1.104 estimate D2E/DX2 ! ! R4 R(2,3) 1.342 estimate D2E/DX2 ! ! R5 R(2,13) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3428 estimate D2E/DX2 ! ! R7 R(3,12) 1.104 estimate D2E/DX2 ! ! R8 R(4,5) 1.3451 estimate D2E/DX2 ! ! R9 R(4,11) 1.1043 estimate D2E/DX2 ! ! R10 R(5,6) 1.3448 estimate D2E/DX2 ! ! R11 R(5,8) 1.3584 estimate D2E/DX2 ! ! R12 R(6,7) 1.1041 estimate D2E/DX2 ! ! R13 R(8,9) 1.2092 estimate D2E/DX2 ! ! R14 R(8,10) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2122 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.8003 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.9876 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.967 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0136 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0194 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1954 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.8126 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.9921 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6838 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.5116 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.8047 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2717 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.8869 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.8414 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6701 estimate D2E/DX2 ! ! A17 A(1,6,7) 118.4406 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.8893 estimate D2E/DX2 ! ! A19 A(5,8,9) 125.9599 estimate D2E/DX2 ! ! A20 A(5,8,10) 116.689 estimate D2E/DX2 ! ! A21 A(9,8,10) 117.3511 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) -180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 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 1.341978 3 6 0 1.162588 0.000000 2.012305 4 6 0 2.327358 0.000000 1.344217 5 6 0 2.323746 0.000000 -0.000914 6 6 0 1.160457 0.000000 -0.675731 7 1 0 1.126326 0.000000 -1.779267 8 6 0 3.499707 0.000000 -0.680972 9 8 0 3.624408 0.000000 -1.883752 10 1 0 4.431669 0.000000 -0.069481 11 1 0 3.267413 0.000000 1.923692 12 1 0 1.159612 0.000000 3.116308 13 1 0 -0.955903 0.000000 1.894172 14 1 0 -0.958053 0.000000 -0.548689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341978 0.000000 3 C 2.324001 1.341994 0.000000 4 C 2.687660 2.327360 1.342770 0.000000 5 C 2.323746 2.683869 2.324078 1.345136 0.000000 6 C 1.342860 2.327619 2.688037 2.332778 1.344850 7 H 2.105802 3.318249 3.791745 3.346436 2.143911 8 C 3.565343 4.042310 3.565931 2.340041 1.358442 9 O 4.084711 4.851976 4.608668 3.478811 2.288407 10 H 4.432214 4.651011 3.875658 2.535087 2.109038 11 H 3.791646 3.318792 2.106690 1.104307 2.143505 12 H 3.325068 2.119658 1.104008 2.122248 3.327504 13 H 2.121707 1.103934 2.121782 3.329003 3.787803 14 H 1.104050 2.119549 3.325027 3.791705 3.327200 6 7 8 9 10 6 C 0.000000 7 H 1.104063 0.000000 8 C 2.339256 2.615185 0.000000 9 O 2.744153 2.500267 1.209228 0.000000 10 H 3.326916 3.721379 1.114664 1.985762 0.000000 11 H 3.346082 4.277401 2.615001 3.824144 2.308295 12 H 3.792040 4.895688 4.460424 5.574570 4.566794 13 H 3.329172 4.222539 5.146244 5.937337 5.734272 14 H 2.122316 2.420529 4.459723 4.772981 5.410984 11 12 13 14 11 H 0.000000 12 H 2.421809 0.000000 13 H 4.223420 2.443158 0.000000 14 H 4.895634 4.232814 2.442862 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335012 1.195658 0.000000 2 6 0 -2.131548 0.115642 0.000000 3 6 0 -1.593779 -1.113892 0.000000 4 6 0 -0.259833 -1.267573 0.000000 5 6 0 0.535668 -0.182875 0.000000 6 6 0 0.000000 1.050690 0.000000 7 1 0 0.627539 1.959067 0.000000 8 6 0 1.885725 -0.333564 0.000000 9 8 0 2.700000 0.560410 0.000000 10 1 0 2.272810 -1.378859 0.000000 11 1 0 0.152769 -2.291904 0.000000 12 1 0 -2.251460 -2.000621 0.000000 13 1 0 -3.228611 0.238620 0.000000 14 1 0 -1.780371 2.205896 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5979537 1.7104673 1.3101485 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.6938021032 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 3.18D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.650889913 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11420 -10.24703 -10.19155 -10.18974 -10.18504 Alpha occ. eigenvalues -- -10.18480 -10.18330 -10.17668 -1.05078 -0.91201 Alpha occ. eigenvalues -- -0.80793 -0.78389 -0.68027 -0.63888 -0.59020 Alpha occ. eigenvalues -- -0.53987 -0.50561 -0.47428 -0.45526 -0.44607 Alpha occ. eigenvalues -- -0.43646 -0.43069 -0.38399 -0.37674 -0.36452 Alpha occ. eigenvalues -- -0.28888 -0.28427 -0.26243 Alpha virt. eigenvalues -- -0.07832 -0.02628 -0.00655 0.01100 0.02286 Alpha virt. eigenvalues -- 0.02617 0.03735 0.04112 0.05072 0.05341 Alpha virt. eigenvalues -- 0.07318 0.07564 0.07761 0.08126 0.10457 Alpha virt. eigenvalues -- 0.12066 0.12837 0.13212 0.13454 0.13543 Alpha virt. eigenvalues -- 0.14593 0.14763 0.15468 0.16431 0.17964 Alpha virt. eigenvalues -- 0.18351 0.18773 0.19452 0.20289 0.20440 Alpha virt. eigenvalues -- 0.20973 0.22229 0.22483 0.22518 0.23521 Alpha virt. eigenvalues -- 0.25425 0.26334 0.27275 0.27697 0.30296 Alpha virt. eigenvalues -- 0.31325 0.32005 0.32430 0.33239 0.34646 Alpha virt. eigenvalues -- 0.37201 0.41177 0.42487 0.44849 0.46071 Alpha virt. eigenvalues -- 0.48430 0.49964 0.50358 0.51052 0.51202 Alpha virt. eigenvalues -- 0.52192 0.52277 0.52725 0.54368 0.55227 Alpha virt. eigenvalues -- 0.57936 0.58227 0.60805 0.61035 0.63190 Alpha virt. eigenvalues -- 0.63556 0.64480 0.65772 0.66529 0.67233 Alpha virt. eigenvalues -- 0.69237 0.71078 0.74208 0.74870 0.76382 Alpha virt. eigenvalues -- 0.77426 0.77675 0.78662 0.79122 0.81076 Alpha virt. eigenvalues -- 0.81800 0.82521 0.83215 0.85272 0.86220 Alpha virt. eigenvalues -- 0.89871 0.91731 0.93818 0.95315 1.00762 Alpha virt. eigenvalues -- 1.02288 1.04637 1.05955 1.08656 1.13639 Alpha virt. eigenvalues -- 1.13721 1.15368 1.16415 1.19516 1.19600 Alpha virt. eigenvalues -- 1.24851 1.26972 1.27757 1.30145 1.32592 Alpha virt. eigenvalues -- 1.32811 1.33366 1.34190 1.37865 1.40803 Alpha virt. eigenvalues -- 1.45513 1.47486 1.50486 1.52407 1.54659 Alpha virt. eigenvalues -- 1.56381 1.58133 1.61727 1.63180 1.65122 Alpha virt. eigenvalues -- 1.67141 1.69799 1.74482 1.76769 1.79517 Alpha virt. eigenvalues -- 1.83768 1.87866 1.89799 1.95366 1.96607 Alpha virt. eigenvalues -- 2.08544 2.08945 2.12652 2.14805 2.22046 Alpha virt. eigenvalues -- 2.32986 2.33528 2.41711 2.49293 2.53929 Alpha virt. eigenvalues -- 2.60520 2.64865 2.67115 2.68079 2.69668 Alpha virt. eigenvalues -- 2.71739 2.73105 2.74063 2.75271 2.76865 Alpha virt. eigenvalues -- 2.83300 2.83831 2.87992 2.88478 2.92991 Alpha virt. eigenvalues -- 2.93063 2.98887 3.03150 3.05519 3.11017 Alpha virt. eigenvalues -- 3.15006 3.15279 3.17256 3.18189 3.22158 Alpha virt. eigenvalues -- 3.23577 3.24137 3.27098 3.27646 3.29650 Alpha virt. eigenvalues -- 3.33879 3.34965 3.39469 3.42287 3.44865 Alpha virt. eigenvalues -- 3.48014 3.48063 3.49252 3.56800 3.58414 Alpha virt. eigenvalues -- 3.60226 3.61807 3.61895 3.66423 3.67025 Alpha virt. eigenvalues -- 3.68322 3.71533 3.74384 3.75129 3.77328 Alpha virt. eigenvalues -- 3.82588 3.84081 3.89326 3.89821 3.93048 Alpha virt. eigenvalues -- 3.94188 3.96527 4.02606 4.04223 4.07842 Alpha virt. eigenvalues -- 4.15493 4.29309 4.58401 4.65265 4.79930 Alpha virt. eigenvalues -- 4.90955 5.04855 5.06448 5.28985 5.48426 Alpha virt. eigenvalues -- 6.11052 6.80366 6.87551 7.02978 7.22820 Alpha virt. eigenvalues -- 7.26573 23.63276 24.11819 24.12734 24.18793 Alpha virt. eigenvalues -- 24.21403 24.23680 24.28595 50.01559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.452677 -0.094199 0.804367 -0.493617 0.321884 -1.237073 2 C -0.094199 5.220220 0.125009 0.228243 -0.398347 0.576508 3 C 0.804367 0.125009 6.203231 -0.342146 -0.031818 -1.010230 4 C -0.493617 0.228243 -0.342146 6.409289 -0.176571 0.145212 5 C 0.321884 -0.398347 -0.031818 -0.176571 6.028148 0.171995 6 C -1.237073 0.576508 -1.010230 0.145212 0.171995 7.247020 7 H -0.115121 0.033620 -0.014353 0.040042 -0.045130 0.461676 8 C -0.067314 0.056323 -0.105900 0.223485 -0.334111 0.132704 9 O 0.100329 -0.022476 0.042136 0.004767 0.055099 -0.249063 10 H 0.007245 -0.002199 0.095019 0.100639 -0.255642 -0.076826 11 H -0.003329 0.030639 -0.011246 0.426510 -0.109896 0.000683 12 H 0.030258 -0.075636 0.436487 -0.062698 0.023400 -0.014500 13 H -0.079922 0.443498 -0.074763 0.031460 -0.005954 0.022184 14 H 0.469024 -0.095925 0.034141 -0.010871 0.044310 -0.104479 7 8 9 10 11 12 1 C -0.115121 -0.067314 0.100329 0.007245 -0.003329 0.030258 2 C 0.033620 0.056323 -0.022476 -0.002199 0.030639 -0.075636 3 C -0.014353 -0.105900 0.042136 0.095019 -0.011246 0.436487 4 C 0.040042 0.223485 0.004767 0.100639 0.426510 -0.062698 5 C -0.045130 -0.334111 0.055099 -0.255642 -0.109896 0.023400 6 C 0.461676 0.132704 -0.249063 -0.076826 0.000683 -0.014500 7 H 0.535755 -0.014308 0.004673 0.000119 -0.000336 0.000098 8 C -0.014308 5.236167 0.376404 0.459880 0.000400 0.000331 9 O 0.004673 0.376404 8.185984 -0.072820 0.000013 -0.000004 10 H 0.000119 0.459880 -0.072820 0.669736 0.008780 0.000025 11 H -0.000336 0.000400 0.000013 0.008780 0.575063 -0.008114 12 H 0.000098 0.000331 -0.000004 0.000025 -0.008114 0.594017 13 H -0.000382 0.000575 0.000009 -0.000003 -0.000416 -0.008105 14 H -0.007588 0.001302 0.000119 0.000049 0.000108 -0.000408 13 14 1 C -0.079922 0.469024 2 C 0.443498 -0.095925 3 C -0.074763 0.034141 4 C 0.031460 -0.010871 5 C -0.005954 0.044310 6 C 0.022184 -0.104479 7 H -0.000382 -0.007588 8 C 0.000575 0.001302 9 O 0.000009 0.000119 10 H -0.000003 0.000049 11 H -0.000416 0.000108 12 H -0.008105 -0.000408 13 H 0.591498 -0.007997 14 H -0.007997 0.591305 Mulliken charges: 1 1 C -0.095209 2 C -0.025277 3 C -0.149935 4 C -0.523741 5 C 0.712633 6 C -0.065812 7 H 0.121234 8 C 0.034062 9 O -0.425170 10 H 0.065998 11 H 0.091142 12 H 0.084849 13 H 0.088317 14 H 0.086909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008300 2 C 0.063040 3 C -0.065086 4 C -0.432599 5 C 0.712633 6 C 0.055422 8 C 0.100060 9 O -0.425170 Electronic spatial extent (au): = 873.1436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5510 Y= -1.3773 Z= 0.0000 Tot= 3.8088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0481 YY= -41.6766 ZZ= -48.5326 XY= -4.1933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6290 YY= 5.7425 ZZ= -1.1135 XY= -4.1933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2775 YYY= 1.3917 ZZZ= 0.0000 XYY= -1.5130 XXY= -10.5483 XXZ= 0.0000 XZZ= 6.8280 YZZ= 0.9463 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.6756 YYYY= -290.0821 ZZZZ= -53.8372 XXXY= -43.4671 XXXZ= 0.0000 YYYX= -14.0620 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.5415 XXZZ= -147.4544 YYZZ= -67.5061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.2316 N-N= 3.326938021032D+02 E-N=-1.471024561762D+03 KE= 3.452392065623D+02 Symmetry A' KE= 3.349586729523D+02 Symmetry A" KE= 1.028053361003D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052862287 0.000000001 -0.037167133 2 6 -0.055045498 0.000000000 0.034484529 3 6 0.001909814 0.000000000 0.067006930 4 6 0.042730067 -0.000000001 0.042459942 5 6 -0.020996912 0.000000000 0.011925398 6 6 -0.024114492 0.000000000 -0.060208009 7 1 0.007222252 0.000000000 0.013402157 8 6 0.088525903 -0.000000001 -0.035577590 9 8 0.001165492 0.000000000 -0.016484332 10 1 -0.002021765 0.000000000 0.002418756 11 1 -0.007467627 0.000000000 -0.010360020 12 1 0.000201079 0.000000000 -0.011901870 13 1 0.010242118 0.000000000 -0.005647616 14 1 0.010511855 0.000000000 0.005648859 ------------------------------------------------------------------- Cartesian Forces: Max 0.088525903 RMS 0.027389732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100745090 RMS 0.021776750 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02638 0.02638 0.02764 0.02820 0.02829 Eigenvalues --- 0.02832 0.02842 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23491 0.25000 0.32111 0.33210 0.33237 Eigenvalues --- 0.33238 0.33243 0.33251 0.50018 0.50101 Eigenvalues --- 0.53264 0.56187 0.56447 0.56579 0.56728 Eigenvalues --- 1.00320 RFO step: Lambda=-5.08833813D-02 EMin= 2.63849344D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06390740 RMS(Int)= 0.00031906 Iteration 2 RMS(Cart)= 0.00041382 RMS(Int)= 0.00003462 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003462 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53597 0.05688 0.00000 0.09172 0.09167 2.62764 R2 2.53764 0.04885 0.00000 0.07928 0.07928 2.61691 R3 2.08635 -0.01193 0.00000 -0.03113 -0.03113 2.05523 R4 2.53600 0.05333 0.00000 0.08594 0.08589 2.62189 R5 2.08613 -0.01169 0.00000 -0.03050 -0.03050 2.05563 R6 2.53747 0.05101 0.00000 0.08265 0.08265 2.62012 R7 2.08627 -0.01190 0.00000 -0.03105 -0.03105 2.05522 R8 2.54194 0.05915 0.00000 0.09694 0.09700 2.63894 R9 2.08684 -0.01179 0.00000 -0.03079 -0.03079 2.05605 R10 2.54140 0.06150 0.00000 0.10074 0.10079 2.64219 R11 2.56708 0.10075 0.00000 0.17265 0.17265 2.73973 R12 2.08638 -0.01362 0.00000 -0.03554 -0.03554 2.05084 R13 2.28511 0.01652 0.00000 0.01567 0.01567 2.30078 R14 2.10641 -0.00036 0.00000 -0.00098 -0.00098 2.10543 A1 2.09810 -0.00008 0.00000 -0.00114 -0.00120 2.09689 A2 2.09091 0.00037 0.00000 0.00216 0.00219 2.09310 A3 2.09418 -0.00030 0.00000 -0.00102 -0.00099 2.09319 A4 2.09382 0.00086 0.00000 0.00157 0.00145 2.09527 A5 2.09463 -0.00019 0.00000 0.00037 0.00043 2.09506 A6 2.09473 -0.00067 0.00000 -0.00194 -0.00188 2.09285 A7 2.09780 -0.00159 0.00000 -0.00708 -0.00714 2.09067 A8 2.09112 0.00097 0.00000 0.00438 0.00441 2.09553 A9 2.09426 0.00062 0.00000 0.00270 0.00273 2.09699 A10 2.08888 0.00523 0.00000 0.01923 0.01930 2.10817 A11 2.06842 0.00250 0.00000 0.01463 0.01460 2.08302 A12 2.12589 -0.00773 0.00000 -0.03387 -0.03390 2.09199 A13 2.09914 -0.00778 0.00000 -0.02525 -0.02513 2.07400 A14 2.09242 0.00004 0.00000 -0.00016 -0.00022 2.09220 A15 2.09163 0.00774 0.00000 0.02542 0.02536 2.11698 A16 2.08864 0.00336 0.00000 0.01267 0.01273 2.10136 A17 2.06718 0.00542 0.00000 0.02732 0.02729 2.09447 A18 2.12737 -0.00878 0.00000 -0.03999 -0.04002 2.08735 A19 2.19842 0.00137 0.00000 0.00507 0.00507 2.20348 A20 2.03661 -0.00398 0.00000 -0.01817 -0.01817 2.01844 A21 2.04816 0.00261 0.00000 0.01310 0.01310 2.06126 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.100745 0.000450 NO RMS Force 0.021777 0.000300 NO Maximum Displacement 0.233632 0.001800 NO RMS Displacement 0.063999 0.001200 NO Predicted change in Energy=-2.772434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072654 0.000000 -0.006011 2 6 0 -0.067130 0.000000 1.384463 3 6 0 1.136574 0.000000 2.074459 4 6 0 2.332567 0.000000 1.373024 5 6 0 2.342274 0.000000 -0.023409 6 6 0 1.122121 0.000000 -0.706164 7 1 0 1.115179 0.000000 -1.791400 8 6 0 3.604420 0.000000 -0.736794 9 8 0 3.748041 0.000000 -1.945814 10 1 0 4.518453 0.000000 -0.099720 11 1 0 3.272328 0.000000 1.921311 12 1 0 1.141181 0.000000 3.162025 13 1 0 -1.006651 0.000000 1.932727 14 1 0 -1.017376 0.000000 -0.544831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390485 0.000000 3 C 2.406364 1.387443 0.000000 4 C 2.772512 2.399723 1.386509 0.000000 5 C 2.414991 2.790578 2.419661 1.396467 0.000000 6 C 1.384811 2.405211 2.780661 2.405869 1.398188 7 H 2.144426 3.388800 3.865919 3.390518 2.152105 8 C 3.748989 4.240284 3.740776 2.463523 1.449804 9 O 4.284921 5.064215 4.793991 3.608082 2.381559 10 H 4.592064 4.819790 4.020468 2.635731 2.177517 11 H 3.860502 3.382334 2.141238 1.088012 2.155676 12 H 3.392617 2.149359 1.087576 2.149401 3.404352 13 H 2.151989 1.087794 2.147907 3.385800 3.878372 14 H 1.087579 2.150615 3.391192 3.860089 3.399872 6 7 8 9 10 6 C 0.000000 7 H 1.085258 0.000000 8 C 2.482488 2.703426 0.000000 9 O 2.903823 2.637386 1.217520 0.000000 10 H 3.450051 3.800534 1.114146 2.000399 0.000000 11 H 3.395147 4.293893 2.678770 3.896275 2.374320 12 H 3.868237 4.953494 4.611761 5.734609 4.695205 13 H 3.390490 4.286175 5.328070 6.135975 5.887073 14 H 2.145571 2.470168 4.625781 4.967088 5.553696 11 12 13 14 11 H 0.000000 12 H 2.466001 0.000000 13 H 4.278995 2.474744 0.000000 14 H 4.948073 4.289540 2.477582 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762222 1.711064 0.000000 2 6 0 -0.555764 2.154191 0.000000 3 6 0 -1.597038 1.237269 0.000000 4 6 0 -1.318715 -0.121018 0.000000 5 6 0 0.000000 -0.580485 0.000000 6 6 0 1.039725 0.354342 0.000000 7 1 0 2.069233 0.010979 0.000000 8 6 0 0.268304 -2.005247 0.000000 9 8 0 1.366435 -2.531044 0.000000 10 1 0 -0.629471 -2.665035 0.000000 11 1 0 -2.140741 -0.833790 0.000000 12 1 0 -2.627999 1.583593 0.000000 13 1 0 -0.771795 3.220318 0.000000 14 1 0 1.576887 2.431584 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3166142 1.5673615 1.2105005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.0282080236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 4.46D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124568/Gau-6213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.805716 0.000000 0.000000 0.592302 Ang= 72.64 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.677219356 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003321420 0.000000000 -0.003880563 2 6 -0.004677337 0.000000000 0.003363096 3 6 0.000343703 0.000000000 0.005494407 4 6 0.005417399 0.000000000 0.003382352 5 6 -0.014451207 0.000000000 0.006628535 6 6 -0.003029626 0.000000000 -0.005362294 7 1 0.002189297 0.000000000 0.001462804 8 6 0.022729039 0.000000000 -0.014253467 9 8 -0.005642230 0.000000000 0.006821366 10 1 -0.003733855 0.000000000 0.001635745 11 1 -0.000874399 0.000000000 -0.002173272 12 1 0.000289729 0.000000000 -0.002902278 13 1 0.002244370 0.000000000 -0.001446267 14 1 0.002516536 0.000000000 0.001229836 ------------------------------------------------------------------- Cartesian Forces: Max 0.022729039 RMS 0.005502677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014476911 RMS 0.002647885 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.63D-02 DEPred=-2.77D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9865D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02638 0.02638 0.02762 0.02820 0.02830 Eigenvalues --- 0.02832 0.02842 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.15845 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.21949 0.22000 0.22032 Eigenvalues --- 0.23666 0.25013 0.32084 0.33054 0.33216 Eigenvalues --- 0.33240 0.33248 0.33266 0.50119 0.50316 Eigenvalues --- 0.51432 0.56189 0.56506 0.56725 0.59238 Eigenvalues --- 1.01201 RFO step: Lambda=-9.31469875D-04 EMin= 2.63849344D-02 Quartic linear search produced a step of 0.10844. Iteration 1 RMS(Cart)= 0.00815715 RMS(Int)= 0.00010217 Iteration 2 RMS(Cart)= 0.00010277 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000559 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62764 0.00440 0.00994 0.00097 0.01090 2.63854 R2 2.61691 0.00100 0.00860 -0.00482 0.00378 2.62069 R3 2.05523 -0.00279 -0.00338 -0.00680 -0.01018 2.04505 R4 2.62189 0.00393 0.00931 0.00059 0.00990 2.63178 R5 2.05563 -0.00267 -0.00331 -0.00643 -0.00974 2.04589 R6 2.62012 0.00219 0.00896 -0.00269 0.00627 2.62640 R7 2.05522 -0.00290 -0.00337 -0.00717 -0.01054 2.04468 R8 2.63894 0.00130 0.01052 -0.00584 0.00469 2.64363 R9 2.05605 -0.00185 -0.00334 -0.00371 -0.00705 2.04900 R10 2.64219 0.00192 0.01093 -0.00500 0.00594 2.64813 R11 2.73973 0.01448 0.01872 0.01550 0.03422 2.77396 R12 2.05084 -0.00147 -0.00385 -0.00207 -0.00592 2.04492 R13 2.30078 -0.00745 0.00170 -0.00960 -0.00790 2.29288 R14 2.10543 -0.00212 -0.00011 -0.00721 -0.00732 2.09811 A1 2.09689 -0.00039 -0.00013 -0.00124 -0.00138 2.09551 A2 2.09310 0.00039 0.00024 0.00188 0.00212 2.09522 A3 2.09319 0.00000 -0.00011 -0.00063 -0.00074 2.09245 A4 2.09527 0.00049 0.00016 0.00371 0.00385 2.09912 A5 2.09506 -0.00038 0.00005 -0.00287 -0.00282 2.09225 A6 2.09285 -0.00011 -0.00020 -0.00084 -0.00103 2.09182 A7 2.09067 -0.00050 -0.00077 -0.00099 -0.00177 2.08890 A8 2.09553 0.00055 0.00048 0.00248 0.00296 2.09849 A9 2.09699 -0.00005 0.00030 -0.00149 -0.00119 2.09579 A10 2.10817 -0.00139 0.00209 -0.00844 -0.00634 2.10183 A11 2.08302 0.00216 0.00158 0.01269 0.01427 2.09729 A12 2.09199 -0.00077 -0.00368 -0.00425 -0.00793 2.08406 A13 2.07400 0.00300 -0.00273 0.01446 0.01176 2.08576 A14 2.09220 -0.00181 -0.00002 -0.00764 -0.00767 2.08453 A15 2.11698 -0.00119 0.00275 -0.00683 -0.00409 2.11290 A16 2.10136 -0.00122 0.00138 -0.00750 -0.00611 2.09525 A17 2.09447 0.00286 0.00296 0.01698 0.01993 2.11440 A18 2.08735 -0.00164 -0.00434 -0.00947 -0.01382 2.07353 A19 2.20348 -0.00489 0.00055 -0.02492 -0.02437 2.17912 A20 2.01844 -0.00123 -0.00197 -0.01178 -0.01375 2.00468 A21 2.06126 0.00612 0.00142 0.03670 0.03812 2.09938 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014477 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.031586 0.001800 NO RMS Displacement 0.008127 0.001200 NO Predicted change in Energy=-6.232982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078551 0.000000 -0.009681 2 6 0 -0.070523 0.000000 1.386549 3 6 0 1.136285 0.000000 2.081653 4 6 0 2.335355 0.000000 1.378904 5 6 0 2.336636 0.000000 -0.020041 6 6 0 1.117673 0.000000 -0.711316 7 1 0 1.131894 0.000000 -1.793348 8 6 0 3.615727 0.000000 -0.740249 9 8 0 3.731433 0.000000 -1.948058 10 1 0 4.516708 0.000000 -0.091447 11 1 0 3.279436 0.000000 1.912179 12 1 0 1.141827 0.000000 3.163637 13 1 0 -1.006162 0.000000 1.931241 14 1 0 -1.018411 0.000000 -0.546155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396253 0.000000 3 C 2.418575 1.392680 0.000000 4 C 2.784800 2.405890 1.389829 0.000000 5 C 2.415209 2.787994 2.420322 1.398946 0.000000 6 C 1.386811 2.410985 2.793031 2.419043 1.401332 7 H 2.155608 3.399640 3.875004 3.392861 2.143833 8 C 3.765823 4.255785 3.756429 2.475916 1.467915 9 O 4.274726 5.057121 4.793054 3.608007 2.379644 10 H 4.595986 4.819456 4.018659 2.630634 2.181241 11 H 3.869059 3.390946 2.149841 1.084283 2.149965 12 H 3.399892 2.151240 1.081998 2.147040 3.400496 13 H 2.151195 1.082640 2.147721 3.386859 3.870633 14 H 1.082193 2.152634 3.398248 3.866988 3.396047 6 7 8 9 10 6 C 0.000000 7 H 1.082126 0.000000 8 C 2.498222 2.697860 0.000000 9 O 2.891586 2.604139 1.213339 0.000000 10 H 3.455094 3.788593 1.110274 2.015852 0.000000 11 H 3.399404 4.282858 2.673661 3.886609 2.354859 12 H 3.875028 4.956995 4.621742 5.730225 4.688858 13 H 3.390248 4.294630 5.338419 6.123215 5.881612 14 H 2.142460 2.485820 4.638201 4.952409 5.553765 11 12 13 14 11 H 0.000000 12 H 2.476998 0.000000 13 H 4.285640 2.476420 0.000000 14 H 4.951252 4.292922 2.477425 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761274 1.715503 0.000000 2 6 0 -0.564447 2.153667 0.000000 3 6 0 -1.608468 1.231942 0.000000 4 6 0 -1.325322 -0.128739 0.000000 5 6 0 0.000000 -0.576591 0.000000 6 6 0 1.044272 0.357875 0.000000 7 1 0 2.065136 -0.001060 0.000000 8 6 0 0.274142 -2.018680 0.000000 9 8 0 1.381799 -2.513945 0.000000 10 1 0 -0.628358 -2.665366 0.000000 11 1 0 -2.132102 -0.853153 0.000000 12 1 0 -2.635595 1.572133 0.000000 13 1 0 -0.781912 3.214241 0.000000 14 1 0 1.569738 2.434897 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2672349 1.5678216 1.2081955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5285240534 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 4.62D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124568/Gau-6213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002209 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.677973088 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001908412 0.000000000 0.000549678 2 6 0.001662460 0.000000000 -0.000408812 3 6 -0.000477952 0.000000000 -0.001664204 4 6 -0.000336460 0.000000000 -0.001673576 5 6 -0.006748825 0.000000000 0.004636343 6 6 0.000423835 0.000000000 0.001143095 7 1 0.000315229 0.000000000 -0.000556339 8 6 0.004474804 0.000000000 -0.006942551 9 8 0.000060783 0.000000000 0.003810450 10 1 -0.000160058 0.000000000 -0.000077289 11 1 0.000493527 0.000000000 0.000212091 12 1 -0.000205579 0.000000000 0.000789623 13 1 -0.000613861 0.000000000 0.000325110 14 1 -0.000796316 0.000000000 -0.000143618 ------------------------------------------------------------------- Cartesian Forces: Max 0.006942551 RMS 0.001991613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005387584 RMS 0.000958937 Search for a local minimum. Step number 3 out of a maximum of 73 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= -7.54D-04 DEPred=-6.23D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.4853D-01 2.2117D-01 Trust test= 1.21D+00 RLast= 7.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02638 0.02638 0.02763 0.02820 0.02830 Eigenvalues --- 0.02833 0.02842 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.14849 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16213 0.21964 0.22001 0.23097 Eigenvalues --- 0.23146 0.25048 0.31927 0.33214 0.33240 Eigenvalues --- 0.33248 0.33262 0.33833 0.40294 0.50392 Eigenvalues --- 0.50810 0.56191 0.56656 0.56727 0.62740 Eigenvalues --- 1.00195 RFO step: Lambda=-1.11259553D-04 EMin= 2.63849344D-02 Quartic linear search produced a step of 0.12331. Iteration 1 RMS(Cart)= 0.00221695 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 2.06D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63854 -0.00071 0.00134 -0.00130 0.00005 2.63858 R2 2.62069 -0.00108 0.00047 -0.00184 -0.00137 2.61932 R3 2.04505 0.00077 -0.00126 0.00282 0.00156 2.04661 R4 2.63178 -0.00125 0.00122 -0.00233 -0.00111 2.63068 R5 2.04589 0.00069 -0.00120 0.00256 0.00136 2.04726 R6 2.62640 -0.00048 0.00077 -0.00069 0.00008 2.62648 R7 2.04468 0.00079 -0.00130 0.00291 0.00161 2.04629 R8 2.64363 -0.00172 0.00058 -0.00309 -0.00251 2.64112 R9 2.04900 0.00053 -0.00087 0.00189 0.00102 2.05002 R10 2.64813 -0.00170 0.00073 -0.00311 -0.00237 2.64576 R11 2.77396 0.00539 0.00422 0.01077 0.01499 2.78895 R12 2.04492 0.00056 -0.00073 0.00191 0.00118 2.04610 R13 2.29288 -0.00380 -0.00097 -0.00376 -0.00474 2.28814 R14 2.09811 -0.00016 -0.00090 -0.00023 -0.00114 2.09698 A1 2.09551 0.00001 -0.00017 0.00025 0.00008 2.09560 A2 2.09522 -0.00027 0.00026 -0.00200 -0.00174 2.09348 A3 2.09245 0.00025 -0.00009 0.00175 0.00166 2.09411 A4 2.09912 0.00006 0.00047 0.00051 0.00098 2.10010 A5 2.09225 -0.00007 -0.00035 -0.00051 -0.00086 2.09139 A6 2.09182 0.00001 -0.00013 0.00000 -0.00013 2.09169 A7 2.08890 -0.00016 -0.00022 -0.00048 -0.00069 2.08820 A8 2.09849 -0.00015 0.00036 -0.00144 -0.00108 2.09741 A9 2.09579 0.00031 -0.00015 0.00192 0.00177 2.09757 A10 2.10183 -0.00035 -0.00078 -0.00128 -0.00206 2.09977 A11 2.09729 0.00022 0.00176 0.00070 0.00246 2.09975 A12 2.08406 0.00013 -0.00098 0.00058 -0.00040 2.08366 A13 2.08576 0.00082 0.00145 0.00272 0.00417 2.08993 A14 2.08453 -0.00011 -0.00095 -0.00005 -0.00099 2.08353 A15 2.11290 -0.00071 -0.00050 -0.00267 -0.00318 2.10972 A16 2.09525 -0.00038 -0.00075 -0.00173 -0.00248 2.09277 A17 2.11440 0.00052 0.00246 0.00269 0.00515 2.11955 A18 2.07353 -0.00013 -0.00170 -0.00096 -0.00267 2.07086 A19 2.17912 0.00070 -0.00300 0.00472 0.00172 2.18084 A20 2.00468 -0.00039 -0.00170 -0.00161 -0.00331 2.00138 A21 2.09938 -0.00031 0.00470 -0.00311 0.00159 2.10097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.007522 0.001800 NO RMS Displacement 0.002218 0.001200 NO Predicted change in Energy=-6.471701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078746 0.000000 -0.009400 2 6 0 -0.070225 0.000000 1.386851 3 6 0 1.135640 0.000000 2.082419 4 6 0 2.334700 0.000000 1.379567 5 6 0 2.333003 0.000000 -0.018050 6 6 0 1.116546 0.000000 -0.711191 7 1 0 1.135874 0.000000 -1.793768 8 6 0 3.618185 0.000000 -0.743608 9 8 0 3.734354 0.000000 -1.948854 10 1 0 4.517268 0.000000 -0.093204 11 1 0 3.280597 0.000000 1.910720 12 1 0 1.139339 0.000000 3.165262 13 1 0 -1.006761 0.000000 1.931435 14 1 0 -1.020448 0.000000 -0.544313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396277 0.000000 3 C 2.418769 1.392094 0.000000 4 C 2.784592 2.404935 1.389872 0.000000 5 C 2.411765 2.783748 2.417778 1.397619 0.000000 6 C 1.386086 2.410436 2.793675 2.419745 1.400075 7 H 2.158534 3.401618 3.876187 3.392232 2.141562 8 C 3.769132 4.259486 3.761576 2.480969 1.475847 9 O 4.277991 5.059816 4.796298 3.610737 2.385746 10 H 4.596778 4.820337 4.021037 2.632994 2.185557 11 H 3.869373 3.391526 2.151818 1.084825 2.148974 12 H 3.400325 2.150765 1.082849 2.148858 3.399752 13 H 2.151291 1.083362 2.147715 3.386726 3.867107 14 H 1.083021 2.152282 3.398299 3.867600 3.394494 6 7 8 9 10 6 C 0.000000 7 H 1.082749 0.000000 8 C 2.501849 2.695311 0.000000 9 O 2.895639 2.603103 1.210832 0.000000 10 H 3.456416 3.784936 1.109673 2.014048 0.000000 11 H 3.399637 4.280545 2.675709 3.886155 2.354796 12 H 3.876520 4.959031 4.628600 5.734830 4.693400 13 H 3.389971 4.297444 5.342844 6.126566 5.883371 14 H 2.143500 2.492160 4.642912 4.957910 5.556059 11 12 13 14 11 H 0.000000 12 H 2.481706 0.000000 13 H 4.287408 2.475494 0.000000 14 H 4.952391 4.292508 2.475786 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758841 1.716819 0.000000 2 6 0 -0.567621 2.152809 0.000000 3 6 0 -1.610591 1.230779 0.000000 4 6 0 -1.325588 -0.129558 0.000000 5 6 0 0.000000 -0.572454 0.000000 6 6 0 1.044036 0.360391 0.000000 7 1 0 2.064254 -0.002240 0.000000 8 6 0 0.279139 -2.021663 0.000000 9 8 0 1.384857 -2.515120 0.000000 10 1 0 -0.623441 -2.667205 0.000000 11 1 0 -2.129997 -0.857411 0.000000 12 1 0 -2.638384 1.571664 0.000000 13 1 0 -0.786070 3.213918 0.000000 14 1 0 1.565481 2.439498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2687418 1.5654593 1.2068712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.4549311420 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 4.62D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124568/Gau-6213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000621 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.678056070 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573994 0.000000000 0.000342134 2 6 0.000824636 0.000000000 -0.000297147 3 6 -0.000311685 0.000000000 -0.000788320 4 6 -0.000079832 0.000000000 -0.001166740 5 6 -0.002218821 0.000000000 0.001729466 6 6 0.000699232 0.000000000 0.000682756 7 1 -0.000131077 0.000000000 -0.000166390 8 6 0.000867479 0.000000000 -0.002134278 9 8 -0.000042666 0.000000000 0.001104198 10 1 0.000249106 0.000000000 0.000187549 11 1 0.000091128 0.000000000 0.000181285 12 1 -0.000056414 0.000000000 0.000222818 13 1 -0.000188766 0.000000000 0.000094705 14 1 -0.000276314 0.000000000 0.000007965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002218821 RMS 0.000673587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349614 RMS 0.000331816 Search for a local minimum. Step number 4 out of a maximum of 73 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= -8.30D-05 DEPred=-6.47D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8494D-02 Trust test= 1.28D+00 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02638 0.02638 0.02763 0.02820 0.02830 Eigenvalues --- 0.02833 0.02842 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.14929 0.16000 0.16000 0.16000 Eigenvalues --- 0.16180 0.16259 0.21740 0.22015 0.22194 Eigenvalues --- 0.23411 0.25029 0.32471 0.33182 0.33223 Eigenvalues --- 0.33247 0.33255 0.33410 0.34916 0.50424 Eigenvalues --- 0.50898 0.56217 0.56482 0.56763 0.57004 Eigenvalues --- 0.97232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11566015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37031 -0.37031 Iteration 1 RMS(Cart)= 0.00076804 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.07D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00064 0.00002 -0.00105 -0.00103 2.63755 R2 2.61932 -0.00042 -0.00051 -0.00031 -0.00082 2.61850 R3 2.04661 0.00024 0.00058 0.00015 0.00073 2.04734 R4 2.63068 -0.00075 -0.00041 -0.00097 -0.00138 2.62929 R5 2.04726 0.00021 0.00050 0.00011 0.00062 2.04787 R6 2.62648 -0.00028 0.00003 -0.00036 -0.00033 2.62615 R7 2.04629 0.00022 0.00060 0.00005 0.00065 2.04694 R8 2.64112 -0.00112 -0.00093 -0.00162 -0.00255 2.63857 R9 2.05002 0.00017 0.00038 0.00010 0.00048 2.05050 R10 2.64576 -0.00087 -0.00088 -0.00102 -0.00190 2.64386 R11 2.78895 0.00135 0.00555 -0.00013 0.00542 2.79437 R12 2.04610 0.00017 0.00044 0.00007 0.00050 2.04660 R13 2.28814 -0.00111 -0.00175 -0.00016 -0.00191 2.28623 R14 2.09698 0.00032 -0.00042 0.00153 0.00111 2.09809 A1 2.09560 -0.00008 0.00003 -0.00044 -0.00041 2.09518 A2 2.09348 -0.00009 -0.00064 -0.00031 -0.00096 2.09252 A3 2.09411 0.00017 0.00061 0.00076 0.00137 2.09548 A4 2.10010 0.00000 0.00036 -0.00004 0.00033 2.10043 A5 2.09139 -0.00003 -0.00032 -0.00013 -0.00044 2.09095 A6 2.09169 0.00003 -0.00005 0.00016 0.00012 2.09181 A7 2.08820 0.00002 -0.00026 0.00037 0.00011 2.08831 A8 2.09741 -0.00008 -0.00040 -0.00030 -0.00070 2.09672 A9 2.09757 0.00006 0.00066 -0.00007 0.00059 2.09815 A10 2.09977 -0.00014 -0.00076 -0.00036 -0.00112 2.09865 A11 2.09975 -0.00006 0.00091 -0.00097 -0.00006 2.09969 A12 2.08366 0.00020 -0.00015 0.00133 0.00118 2.08485 A13 2.08993 0.00026 0.00154 0.00015 0.00169 2.09162 A14 2.08353 -0.00001 -0.00037 0.00015 -0.00021 2.08332 A15 2.10972 -0.00025 -0.00118 -0.00030 -0.00148 2.10824 A16 2.09277 -0.00005 -0.00092 0.00032 -0.00060 2.09217 A17 2.11955 -0.00010 0.00191 -0.00189 0.00002 2.11957 A18 2.07086 0.00015 -0.00099 0.00157 0.00058 2.07145 A19 2.18084 0.00013 0.00064 -0.00030 0.00034 2.18118 A20 2.00138 -0.00008 -0.00122 0.00010 -0.00113 2.00025 A21 2.10097 -0.00005 0.00059 0.00020 0.00079 2.10176 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.002524 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-9.488300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078420 0.000000 -0.009241 2 6 0 -0.069631 0.000000 1.386462 3 6 0 1.135507 0.000000 2.081824 4 6 0 2.334588 0.000000 1.379352 5 6 0 2.331668 0.000000 -0.016915 6 6 0 1.116649 0.000000 -0.710552 7 1 0 1.136235 0.000000 -1.793390 8 6 0 3.618867 0.000000 -0.744737 9 8 0 3.734549 0.000000 -1.949013 10 1 0 4.518124 0.000000 -0.093571 11 1 0 3.280543 0.000000 1.910919 12 1 0 1.138309 0.000000 3.165013 13 1 0 -1.006586 0.000000 1.930976 14 1 0 -1.021074 0.000000 -0.543259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.417886 1.391362 0.000000 4 C 2.784026 2.404230 1.389698 0.000000 5 C 2.410100 2.781314 2.415679 1.396271 0.000000 6 C 1.385651 2.409300 2.792439 2.418899 1.399072 7 H 2.158373 3.400819 3.875214 3.391510 2.141243 8 C 3.769733 4.259933 3.762515 2.482162 1.478717 9 O 4.278019 5.059366 4.796109 3.610804 2.387693 10 H 4.597317 4.820580 4.021745 2.633881 2.187799 11 H 3.869063 3.390977 2.151834 1.085078 2.148699 12 H 3.399459 2.149968 1.083193 2.149342 3.398349 13 H 2.150799 1.083688 2.147398 3.386404 3.865000 14 H 1.083407 2.151526 3.397337 3.867415 3.393805 6 7 8 9 10 6 C 0.000000 7 H 1.083015 0.000000 8 C 2.502451 2.695020 0.000000 9 O 2.896064 2.602970 1.209819 0.000000 10 H 3.456977 3.785043 1.110262 2.014114 0.000000 11 H 3.399198 4.280182 2.677120 3.886540 2.355755 12 H 3.875625 4.958403 4.630261 5.735306 4.694840 13 H 3.389071 4.296811 5.343618 6.126392 5.883979 14 H 2.144259 2.493353 4.644313 4.959041 5.557421 11 12 13 14 11 H 0.000000 12 H 2.482322 0.000000 13 H 4.287177 2.474555 0.000000 14 H 4.952464 4.291178 2.474277 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756462 1.717531 0.000000 2 6 0 -0.570093 2.151484 0.000000 3 6 0 -1.611518 1.228812 0.000000 4 6 0 -1.325231 -0.131078 0.000000 5 6 0 0.000000 -0.570776 0.000000 6 6 0 1.042918 0.361813 0.000000 7 1 0 2.063742 0.000093 0.000000 8 6 0 0.282406 -2.022276 0.000000 9 8 0 1.387956 -2.513623 0.000000 10 1 0 -0.620168 -2.668836 0.000000 11 1 0 -2.129168 -0.859830 0.000000 12 1 0 -2.639768 1.569411 0.000000 13 1 0 -0.789630 3.212702 0.000000 14 1 0 1.561677 2.442375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2718857 1.5653958 1.2069984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5006266192 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 4.61D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124568/Gau-6213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000616 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.678067073 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069518 0.000000000 0.000049562 2 6 0.000094833 0.000000000 0.000004012 3 6 -0.000125025 0.000000000 -0.000007488 4 6 0.000080644 0.000000000 -0.000298018 5 6 -0.000146497 0.000000000 0.000204850 6 6 0.000275647 0.000000000 0.000035979 7 1 -0.000093978 0.000000000 0.000004196 8 6 -0.000060222 0.000000000 -0.000138699 9 8 -0.000000759 0.000000000 0.000034269 10 1 0.000039149 0.000000000 0.000019231 11 1 -0.000028155 0.000000000 0.000044283 12 1 0.000020871 0.000000000 0.000007886 13 1 0.000005974 0.000000000 0.000022738 14 1 0.000007038 0.000000000 0.000017200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298018 RMS 0.000085488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184311 RMS 0.000041075 Search for a local minimum. Step number 5 out of a maximum of 73 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= -1.10D-05 DEPred=-9.49D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-03 DXNew= 8.4853D-01 2.4110D-02 Trust test= 1.16D+00 RLast= 8.04D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02638 0.02638 0.02763 0.02820 0.02830 Eigenvalues --- 0.02833 0.02842 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.14984 0.15703 0.16000 0.16001 Eigenvalues --- 0.16010 0.16262 0.21661 0.21996 0.22123 Eigenvalues --- 0.23482 0.24960 0.32143 0.32726 0.33221 Eigenvalues --- 0.33247 0.33248 0.33324 0.34918 0.50382 Eigenvalues --- 0.51052 0.52703 0.56254 0.56748 0.57882 Eigenvalues --- 0.97599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.85378651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20247 -0.26735 0.06488 Iteration 1 RMS(Cart)= 0.00016846 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.24D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63755 -0.00006 -0.00021 0.00010 -0.00011 2.63744 R2 2.61850 0.00005 -0.00008 0.00017 0.00009 2.61859 R3 2.04734 -0.00001 0.00005 -0.00009 -0.00004 2.04730 R4 2.62929 -0.00011 -0.00021 -0.00003 -0.00024 2.62905 R5 2.04787 0.00001 0.00004 -0.00001 0.00003 2.04790 R6 2.62615 0.00006 -0.00007 0.00019 0.00011 2.62626 R7 2.04694 0.00001 0.00003 0.00000 0.00002 2.04696 R8 2.63857 -0.00018 -0.00035 -0.00008 -0.00044 2.63813 R9 2.05050 -0.00001 0.00003 -0.00005 -0.00002 2.05049 R10 2.64386 -0.00013 -0.00023 -0.00008 -0.00031 2.64355 R11 2.79437 0.00002 0.00013 0.00006 0.00018 2.79455 R12 2.04660 0.00000 0.00003 -0.00003 -0.00001 2.04660 R13 2.28623 -0.00004 -0.00008 -0.00002 -0.00010 2.28613 R14 2.09809 0.00005 0.00030 -0.00010 0.00020 2.09829 A1 2.09518 -0.00001 -0.00009 0.00006 -0.00003 2.09516 A2 2.09252 0.00001 -0.00008 0.00010 0.00002 2.09254 A3 2.09548 0.00000 0.00017 -0.00016 0.00001 2.09549 A4 2.10043 -0.00002 0.00000 -0.00005 -0.00005 2.10038 A5 2.09095 0.00002 -0.00003 0.00011 0.00007 2.09102 A6 2.09181 0.00000 0.00003 -0.00006 -0.00002 2.09179 A7 2.08831 0.00000 0.00007 -0.00007 0.00000 2.08831 A8 2.09672 0.00001 -0.00007 0.00011 0.00004 2.09676 A9 2.09815 -0.00001 0.00000 -0.00004 -0.00004 2.09811 A10 2.09865 0.00002 -0.00009 0.00012 0.00002 2.09867 A11 2.09969 -0.00007 -0.00017 -0.00032 -0.00049 2.09920 A12 2.08485 0.00006 0.00027 0.00020 0.00047 2.08531 A13 2.09162 0.00001 0.00007 -0.00002 0.00005 2.09168 A14 2.08332 0.00003 0.00002 0.00014 0.00016 2.08348 A15 2.10824 -0.00004 -0.00009 -0.00012 -0.00021 2.10803 A16 2.09217 0.00001 0.00004 -0.00003 0.00000 2.09218 A17 2.11957 -0.00009 -0.00033 -0.00027 -0.00060 2.11897 A18 2.07145 0.00008 0.00029 0.00030 0.00059 2.07204 A19 2.18118 0.00003 -0.00004 0.00018 0.00013 2.18131 A20 2.00025 -0.00002 -0.00001 -0.00012 -0.00014 2.00011 A21 2.10176 -0.00001 0.00006 -0.00005 0.00000 2.10176 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.724848D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3857 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3897 -DE/DX = 0.0001 ! ! R7 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4787 -DE/DX = 0.0 ! ! R12 R(6,7) 1.083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2098 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1103 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.0452 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8925 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3456 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8024 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.852 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6516 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.133 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2154 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2437 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.3032 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 119.453 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.8412 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.3653 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7934 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8726 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4422 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 118.6852 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 124.9721 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.6059 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.4219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078420 0.000000 -0.009241 2 6 0 -0.069631 0.000000 1.386462 3 6 0 1.135507 0.000000 2.081824 4 6 0 2.334588 0.000000 1.379352 5 6 0 2.331668 0.000000 -0.016915 6 6 0 1.116649 0.000000 -0.710552 7 1 0 1.136235 0.000000 -1.793390 8 6 0 3.618867 0.000000 -0.744737 9 8 0 3.734549 0.000000 -1.949013 10 1 0 4.518124 0.000000 -0.093571 11 1 0 3.280543 0.000000 1.910919 12 1 0 1.138309 0.000000 3.165013 13 1 0 -1.006586 0.000000 1.930976 14 1 0 -1.021074 0.000000 -0.543259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.417886 1.391362 0.000000 4 C 2.784026 2.404230 1.389698 0.000000 5 C 2.410100 2.781314 2.415679 1.396271 0.000000 6 C 1.385651 2.409300 2.792439 2.418899 1.399072 7 H 2.158373 3.400819 3.875214 3.391510 2.141243 8 C 3.769733 4.259933 3.762515 2.482162 1.478717 9 O 4.278019 5.059366 4.796109 3.610804 2.387693 10 H 4.597317 4.820580 4.021745 2.633881 2.187799 11 H 3.869063 3.390977 2.151834 1.085078 2.148699 12 H 3.399459 2.149968 1.083193 2.149342 3.398349 13 H 2.150799 1.083688 2.147398 3.386404 3.865000 14 H 1.083407 2.151526 3.397337 3.867415 3.393805 6 7 8 9 10 6 C 0.000000 7 H 1.083015 0.000000 8 C 2.502451 2.695020 0.000000 9 O 2.896064 2.602970 1.209819 0.000000 10 H 3.456977 3.785043 1.110262 2.014114 0.000000 11 H 3.399198 4.280182 2.677120 3.886540 2.355755 12 H 3.875625 4.958403 4.630261 5.735306 4.694840 13 H 3.389071 4.296811 5.343618 6.126392 5.883979 14 H 2.144259 2.493353 4.644313 4.959041 5.557421 11 12 13 14 11 H 0.000000 12 H 2.482322 0.000000 13 H 4.287177 2.474555 0.000000 14 H 4.952464 4.291178 2.474277 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756462 1.717531 0.000000 2 6 0 -0.570093 2.151484 0.000000 3 6 0 -1.611518 1.228812 0.000000 4 6 0 -1.325231 -0.131078 0.000000 5 6 0 0.000000 -0.570776 0.000000 6 6 0 1.042918 0.361813 0.000000 7 1 0 2.063742 0.000093 0.000000 8 6 0 0.282406 -2.022276 0.000000 9 8 0 1.387956 -2.513623 0.000000 10 1 0 -0.620168 -2.668836 0.000000 11 1 0 -2.129168 -0.859830 0.000000 12 1 0 -2.639768 1.569411 0.000000 13 1 0 -0.789630 3.212702 0.000000 14 1 0 1.561677 2.442375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2718857 1.5653958 1.2069984 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12587 -10.26500 -10.20019 -10.19884 -10.19718 Alpha occ. eigenvalues -- -10.19512 -10.19454 -10.19377 -1.05552 -0.88264 Alpha occ. eigenvalues -- -0.78460 -0.77156 -0.66460 -0.63083 -0.58608 Alpha occ. eigenvalues -- -0.53640 -0.49668 -0.47523 -0.45375 -0.44550 Alpha occ. eigenvalues -- -0.43986 -0.41969 -0.38104 -0.37839 -0.36655 Alpha occ. eigenvalues -- -0.28021 -0.27718 -0.26892 Alpha virt. eigenvalues -- -0.07918 -0.03403 -0.00351 0.01185 0.01376 Alpha virt. eigenvalues -- 0.02276 0.03653 0.04138 0.04831 0.05480 Alpha virt. eigenvalues -- 0.07146 0.07446 0.07579 0.08260 0.10329 Alpha virt. eigenvalues -- 0.11893 0.12669 0.13051 0.13092 0.13555 Alpha virt. eigenvalues -- 0.13789 0.14988 0.15289 0.16030 0.17721 Alpha virt. eigenvalues -- 0.18015 0.18844 0.18913 0.19569 0.20274 Alpha virt. eigenvalues -- 0.20866 0.22053 0.22345 0.22697 0.23062 Alpha virt. eigenvalues -- 0.25024 0.25951 0.26479 0.27110 0.28046 Alpha virt. eigenvalues -- 0.29406 0.30259 0.30668 0.32218 0.33061 Alpha virt. eigenvalues -- 0.34711 0.39201 0.41859 0.44241 0.44980 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50277 0.50609 0.51122 Alpha virt. eigenvalues -- 0.51562 0.51764 0.52101 0.52590 0.55613 Alpha virt. eigenvalues -- 0.57588 0.58479 0.60369 0.60961 0.62600 Alpha virt. eigenvalues -- 0.62657 0.63085 0.64189 0.66376 0.66967 Alpha virt. eigenvalues -- 0.68254 0.69148 0.71376 0.71941 0.74637 Alpha virt. eigenvalues -- 0.75812 0.76451 0.76602 0.78530 0.79202 Alpha virt. eigenvalues -- 0.79900 0.80894 0.82079 0.82498 0.82733 Alpha virt. eigenvalues -- 0.86978 0.89972 0.90843 0.94403 0.99889 Alpha virt. eigenvalues -- 1.02174 1.02358 1.05070 1.07502 1.11497 Alpha virt. eigenvalues -- 1.12536 1.14075 1.16544 1.17161 1.20796 Alpha virt. eigenvalues -- 1.22191 1.24113 1.25335 1.26025 1.29975 Alpha virt. eigenvalues -- 1.30626 1.31466 1.31542 1.32595 1.36541 Alpha virt. eigenvalues -- 1.43636 1.44824 1.47456 1.48978 1.52827 Alpha virt. eigenvalues -- 1.52965 1.54943 1.58725 1.60328 1.62127 Alpha virt. eigenvalues -- 1.65096 1.66488 1.71553 1.74602 1.76440 Alpha virt. eigenvalues -- 1.78378 1.85561 1.90386 1.92962 1.95892 Alpha virt. eigenvalues -- 2.05761 2.06224 2.12367 2.16033 2.21589 Alpha virt. eigenvalues -- 2.31266 2.31657 2.35103 2.47829 2.52530 Alpha virt. eigenvalues -- 2.58399 2.61992 2.64076 2.65560 2.68377 Alpha virt. eigenvalues -- 2.71626 2.71689 2.72552 2.74160 2.75403 Alpha virt. eigenvalues -- 2.81953 2.82352 2.82998 2.86311 2.87121 Alpha virt. eigenvalues -- 2.89479 2.96202 3.06458 3.06555 3.09268 Alpha virt. eigenvalues -- 3.10335 3.11244 3.13150 3.14914 3.24703 Alpha virt. eigenvalues -- 3.26033 3.26921 3.27445 3.28677 3.30711 Alpha virt. eigenvalues -- 3.31199 3.35221 3.37415 3.40673 3.42272 Alpha virt. eigenvalues -- 3.44648 3.45234 3.46704 3.53111 3.54837 Alpha virt. eigenvalues -- 3.55896 3.56695 3.57366 3.60306 3.60498 Alpha virt. eigenvalues -- 3.61077 3.67140 3.70926 3.72938 3.74927 Alpha virt. eigenvalues -- 3.75339 3.82379 3.85275 3.89019 3.89531 Alpha virt. eigenvalues -- 3.91732 3.93485 3.95677 4.01909 4.05837 Alpha virt. eigenvalues -- 4.10225 4.18295 4.51795 4.56075 4.64910 Alpha virt. eigenvalues -- 4.80361 4.89510 5.03522 5.23050 5.28648 Alpha virt. eigenvalues -- 6.04062 6.78831 6.85463 7.00952 7.21338 Alpha virt. eigenvalues -- 7.24562 23.66186 23.94090 23.99102 24.03898 Alpha virt. eigenvalues -- 24.09926 24.12567 24.16201 49.98840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.836401 0.111723 0.478963 -0.259023 0.161337 -0.591824 2 C 0.111723 5.112064 0.262836 0.130347 -0.326393 0.381284 3 C 0.478963 0.262836 5.737914 -0.011098 -0.038334 -0.665723 4 C -0.259023 0.130347 -0.011098 6.103949 -0.167190 -0.097706 5 C 0.161337 -0.326393 -0.038334 -0.167190 5.784471 0.389574 6 C -0.591824 0.381284 -0.665723 -0.097706 0.389574 6.628573 7 H -0.077420 0.024667 -0.006327 0.029900 -0.042137 0.424046 8 C -0.003678 0.039008 -0.083679 0.259572 -0.273216 0.037276 9 O 0.057973 -0.015487 0.028242 0.020521 0.044595 -0.201436 10 H 0.003234 -0.002006 0.066791 0.106837 -0.215560 -0.073916 11 H -0.000891 0.023427 -0.006613 0.403928 -0.088978 -0.000254 12 H 0.025174 -0.064912 0.430706 -0.057211 0.015926 -0.012378 13 H -0.072891 0.434107 -0.069722 0.028998 -0.002579 0.018467 14 H 0.444663 -0.079958 0.025567 -0.007089 0.033690 -0.080076 7 8 9 10 11 12 1 C -0.077420 -0.003678 0.057973 0.003234 -0.000891 0.025174 2 C 0.024667 0.039008 -0.015487 -0.002006 0.023427 -0.064912 3 C -0.006327 -0.083679 0.028242 0.066791 -0.006613 0.430706 4 C 0.029900 0.259572 0.020521 0.106837 0.403928 -0.057211 5 C -0.042137 -0.273216 0.044595 -0.215560 -0.088978 0.015926 6 C 0.424046 0.037276 -0.201436 -0.073916 -0.000254 -0.012378 7 H 0.534773 -0.011668 0.006749 0.000315 -0.000334 0.000090 8 C -0.011668 5.164209 0.393222 0.438675 -0.002064 0.001539 9 O 0.006749 0.393222 8.133373 -0.065292 0.000353 -0.000004 10 H 0.000315 0.438675 -0.065292 0.651114 0.009277 0.000034 11 H -0.000334 -0.002064 0.000353 0.009277 0.574453 -0.005642 12 H 0.000090 0.001539 -0.000004 0.000034 -0.005642 0.581412 13 H -0.000337 0.000798 0.000002 -0.000003 -0.000384 -0.005590 14 H -0.005269 0.001371 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444663 2 C 0.434107 -0.079958 3 C -0.069722 0.025567 4 C 0.028998 -0.007089 5 C -0.002579 0.033690 6 C 0.018467 -0.080076 7 H -0.000337 -0.005269 8 C 0.000798 0.001371 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000384 0.000097 12 H -0.005590 -0.000373 13 H 0.581776 -0.005497 14 H -0.005497 0.579747 Mulliken charges: 1 1 C -0.113742 2 C -0.030709 3 C -0.149522 4 C -0.484736 5 C 0.724793 6 C -0.155908 7 H 0.122953 8 C 0.038635 9 O -0.402922 10 H 0.080466 11 H 0.093626 12 H 0.091228 13 H 0.092856 14 H 0.092982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020760 2 C 0.062147 3 C -0.058294 4 C -0.391110 5 C 0.724793 6 C -0.032955 8 C 0.119101 9 O -0.402922 Electronic spatial extent (au): = 935.1143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3532 Y= 2.6471 Z= 0.0000 Tot= 3.5418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0747 YY= -47.9280 ZZ= -49.4632 XY= 6.5214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4140 YY= -0.4393 ZZ= -1.9746 XY= 6.5214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2141 YYY= 23.8261 ZZZ= 0.0000 XYY= -17.8163 XXY= 10.6489 XXZ= 0.0000 XZZ= 3.2968 YZZ= -7.1068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.0358 YYYY= -813.7083 ZZZZ= -56.4769 XXXY= 98.7498 XXXZ= 0.0000 YYYX= 132.8188 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.2179 XXZZ= -81.5650 YYZZ= -149.6441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.2100 N-N= 3.215006266192D+02 E-N=-1.447879781520D+03 KE= 3.442725573749D+02 Symmetry A' KE= 3.341211258175D+02 Symmetry A" KE= 1.015143155743D+01 B after Tr= -0.012697 0.000000 0.021803 Rot= 0.999999 0.000000 -0.001575 0.000000 Ang= -0.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.3957305 B2=1.39136186 B3=1.38969815 B4=1.39627058 B5=1.38565062 B6=1.08301524 B7=1.47871742 B8=1.20981948 B9=1.11026169 B10=1.0850784 B11=1.08319278 B12=1.08368826 B13=1.08340686 A1=120.34562789 A2=119.65158771 A3=120.24374707 A4=120.04519084 A5=121.44220143 A6=120.79343277 A7=124.97212203 A8=114.60594383 A9=119.45302383 A10=120.21539191 A11=119.80237181 A12=119.89253752 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H6O1\ZDANOVSKAIA\24-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Benzalde hyde\\0,1\C,-0.0779124936,0.0000000053,-0.0148807244\C,-0.0691238704,- 0.0000000012,1.3808221085\C,1.1360148022,-0.0000000138,2.0761843176\C, 2.3350953847,-0.00000002,1.3737124722\C,2.3321754492,-0.0000000136,-0. 0225550541\C,1.1171570081,-0.0000000009,-0.7161913082\H,1.1367429228,0 .000000004,-1.7990294271\C,3.6193742186,-0.0000000204,-0.7503768356\O, 3.7350563783,-0.0000000158,-1.9546528881\H,4.51863125,-0.0000000304,-0 .099210336\H,3.2810510176,-0.0000000299,1.905279099\H,1.1388160781,-0. 0000000188,3.1593734751\H,-1.0060786921,0.0000000037,1.9253364874\H,-1 .0205659957,0.0000000152,-0.548898325\\Version=EM64L-G09RevD.01\State= 1-A'\HF=-345.6780671\RMSD=9.146e-09\RMSF=8.549e-05\Dipole=-0.6943806,0 .,1.2081339\Quadrupole=2.8009172,-1.4680838,-1.3328334,0.,4.5123052,0. \PG=CS [SG(C7H6O1)]\\@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 26 minutes 40.4 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 08:28:29 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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-13362/124568/Gau-6213.chk" ------------ Benzaldehyde ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0784200207,0.0000000052,-0.0092411534 C,0,-0.0696313974,-0.0000000013,1.3864616795 C,0,1.1355072752,-0.000000014,2.0818238886 C,0,2.3345878577,-0.0000000202,1.3793520432 C,0,2.3316679222,-0.0000000137,-0.0169154831 C,0,1.1166494811,-0.000000001,-0.7105517372 H,0,1.1362353957,0.0000000038,-1.7933898561 C,0,3.6188666916,-0.0000000205,-0.7447372646 O,0,3.7345488513,-0.0000000159,-1.9490133171 H,0,4.5181237229,-0.0000000306,-0.093570765 H,0,3.2805434905,-0.00000003,1.91091867 H,0,1.1383085511,-0.0000000189,3.1650130461 H,0,-1.0065862191,0.0000000036,1.9309760584 H,0,-1.0210735227,0.000000015,-0.543258754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3857 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3897 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3963 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3991 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4787 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2098 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1103 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0452 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8925 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.0623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3456 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.8024 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.852 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6516 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.133 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.2154 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2437 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.3032 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.453 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8412 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.3653 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.7934 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8726 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.4422 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.6852 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.9721 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.6059 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 120.4219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 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 -0.078420 0.000000 -0.009241 2 6 0 -0.069631 0.000000 1.386462 3 6 0 1.135507 0.000000 2.081824 4 6 0 2.334588 0.000000 1.379352 5 6 0 2.331668 0.000000 -0.016915 6 6 0 1.116649 0.000000 -0.710552 7 1 0 1.136235 0.000000 -1.793390 8 6 0 3.618867 0.000000 -0.744737 9 8 0 3.734549 0.000000 -1.949013 10 1 0 4.518124 0.000000 -0.093571 11 1 0 3.280543 0.000000 1.910919 12 1 0 1.138309 0.000000 3.165013 13 1 0 -1.006586 0.000000 1.930976 14 1 0 -1.021074 0.000000 -0.543259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.417886 1.391362 0.000000 4 C 2.784026 2.404230 1.389698 0.000000 5 C 2.410100 2.781314 2.415679 1.396271 0.000000 6 C 1.385651 2.409300 2.792439 2.418899 1.399072 7 H 2.158373 3.400819 3.875214 3.391510 2.141243 8 C 3.769733 4.259933 3.762515 2.482162 1.478717 9 O 4.278019 5.059366 4.796109 3.610804 2.387693 10 H 4.597317 4.820580 4.021745 2.633881 2.187799 11 H 3.869063 3.390977 2.151834 1.085078 2.148699 12 H 3.399459 2.149968 1.083193 2.149342 3.398349 13 H 2.150799 1.083688 2.147398 3.386404 3.865000 14 H 1.083407 2.151526 3.397337 3.867415 3.393805 6 7 8 9 10 6 C 0.000000 7 H 1.083015 0.000000 8 C 2.502451 2.695020 0.000000 9 O 2.896064 2.602970 1.209819 0.000000 10 H 3.456977 3.785043 1.110262 2.014114 0.000000 11 H 3.399198 4.280182 2.677120 3.886540 2.355755 12 H 3.875625 4.958403 4.630261 5.735306 4.694840 13 H 3.389071 4.296811 5.343618 6.126392 5.883979 14 H 2.144259 2.493353 4.644313 4.959041 5.557421 11 12 13 14 11 H 0.000000 12 H 2.482322 0.000000 13 H 4.287177 2.474555 0.000000 14 H 4.952464 4.291178 2.474277 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756462 1.717531 0.000000 2 6 0 -0.570093 2.151484 0.000000 3 6 0 -1.611518 1.228812 0.000000 4 6 0 -1.325231 -0.131078 0.000000 5 6 0 0.000000 -0.570776 0.000000 6 6 0 1.042918 0.361813 0.000000 7 1 0 2.063742 0.000093 0.000000 8 6 0 0.282406 -2.022276 0.000000 9 8 0 1.387956 -2.513623 0.000000 10 1 0 -0.620168 -2.668836 0.000000 11 1 0 -2.129168 -0.859830 0.000000 12 1 0 -2.639768 1.569411 0.000000 13 1 0 -0.789630 3.212702 0.000000 14 1 0 1.561677 2.442375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2718857 1.5653958 1.2069984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5006266192 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 252 RedAO= T EigKep= 4.61D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/124568/Gau-6213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -345.678067073 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 252 NOA= 28 NOB= 28 NVA= 224 NVB= 224 **** Warning!!: The largest alpha MO coefficient is 0.17010723D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.39D-14 2.22D-09 XBig12= 1.49D+02 7.81D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.39D-14 2.22D-09 XBig12= 3.28D+01 1.03D+00. 42 vectors produced by pass 2 Test12= 1.39D-14 2.22D-09 XBig12= 3.61D-01 8.90D-02. 42 vectors produced by pass 3 Test12= 1.39D-14 2.22D-09 XBig12= 1.41D-03 6.57D-03. 42 vectors produced by pass 4 Test12= 1.39D-14 2.22D-09 XBig12= 3.99D-06 2.24D-04. 37 vectors produced by pass 5 Test12= 1.39D-14 2.22D-09 XBig12= 6.25D-09 9.59D-06. 17 vectors produced by pass 6 Test12= 1.39D-14 2.22D-09 XBig12= 7.67D-12 4.11D-07. 7 vectors produced by pass 7 Test12= 1.39D-14 2.22D-09 XBig12= 5.86D-13 2.66D-07. 6 vectors produced by pass 8 Test12= 1.39D-14 2.22D-09 XBig12= 7.58D-15 1.68D-08. 3 vectors produced by pass 9 Test12= 1.39D-14 2.22D-09 XBig12= 2.44D-16 3.72D-09. 2 vectors produced by pass 10 Test12= 1.39D-14 2.22D-09 XBig12= 2.47D-16 3.28D-09. 1 vectors produced by pass 11 Test12= 1.39D-14 2.22D-09 XBig12= 1.71D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 45 vectors. Isotropic polarizability for W= 0.000000 84.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12587 -10.26500 -10.20019 -10.19884 -10.19718 Alpha occ. eigenvalues -- -10.19512 -10.19454 -10.19377 -1.05552 -0.88264 Alpha occ. eigenvalues -- -0.78460 -0.77156 -0.66460 -0.63083 -0.58608 Alpha occ. eigenvalues -- -0.53640 -0.49668 -0.47523 -0.45375 -0.44550 Alpha occ. eigenvalues -- -0.43986 -0.41969 -0.38104 -0.37839 -0.36655 Alpha occ. eigenvalues -- -0.28021 -0.27718 -0.26892 Alpha virt. eigenvalues -- -0.07918 -0.03403 -0.00351 0.01185 0.01376 Alpha virt. eigenvalues -- 0.02276 0.03653 0.04138 0.04831 0.05480 Alpha virt. eigenvalues -- 0.07146 0.07446 0.07579 0.08260 0.10329 Alpha virt. eigenvalues -- 0.11893 0.12669 0.13051 0.13092 0.13555 Alpha virt. eigenvalues -- 0.13789 0.14988 0.15289 0.16030 0.17721 Alpha virt. eigenvalues -- 0.18015 0.18844 0.18913 0.19569 0.20274 Alpha virt. eigenvalues -- 0.20866 0.22053 0.22345 0.22697 0.23062 Alpha virt. eigenvalues -- 0.25024 0.25951 0.26479 0.27110 0.28046 Alpha virt. eigenvalues -- 0.29406 0.30259 0.30668 0.32218 0.33061 Alpha virt. eigenvalues -- 0.34711 0.39201 0.41859 0.44241 0.44980 Alpha virt. eigenvalues -- 0.48147 0.48345 0.50277 0.50609 0.51122 Alpha virt. eigenvalues -- 0.51562 0.51764 0.52101 0.52590 0.55613 Alpha virt. eigenvalues -- 0.57588 0.58479 0.60369 0.60961 0.62600 Alpha virt. eigenvalues -- 0.62657 0.63085 0.64189 0.66376 0.66967 Alpha virt. eigenvalues -- 0.68254 0.69148 0.71376 0.71941 0.74637 Alpha virt. eigenvalues -- 0.75812 0.76451 0.76602 0.78530 0.79202 Alpha virt. eigenvalues -- 0.79900 0.80894 0.82079 0.82498 0.82733 Alpha virt. eigenvalues -- 0.86978 0.89972 0.90843 0.94403 0.99889 Alpha virt. eigenvalues -- 1.02174 1.02358 1.05070 1.07502 1.11497 Alpha virt. eigenvalues -- 1.12536 1.14075 1.16544 1.17161 1.20796 Alpha virt. eigenvalues -- 1.22191 1.24113 1.25335 1.26025 1.29975 Alpha virt. eigenvalues -- 1.30626 1.31466 1.31542 1.32595 1.36541 Alpha virt. eigenvalues -- 1.43636 1.44824 1.47456 1.48978 1.52827 Alpha virt. eigenvalues -- 1.52965 1.54943 1.58725 1.60328 1.62127 Alpha virt. eigenvalues -- 1.65096 1.66488 1.71553 1.74602 1.76440 Alpha virt. eigenvalues -- 1.78378 1.85561 1.90386 1.92962 1.95892 Alpha virt. eigenvalues -- 2.05761 2.06224 2.12367 2.16033 2.21589 Alpha virt. eigenvalues -- 2.31266 2.31657 2.35103 2.47829 2.52530 Alpha virt. eigenvalues -- 2.58399 2.61992 2.64076 2.65560 2.68377 Alpha virt. eigenvalues -- 2.71626 2.71689 2.72552 2.74160 2.75403 Alpha virt. eigenvalues -- 2.81953 2.82352 2.82998 2.86311 2.87121 Alpha virt. eigenvalues -- 2.89479 2.96202 3.06458 3.06555 3.09268 Alpha virt. eigenvalues -- 3.10335 3.11244 3.13150 3.14914 3.24703 Alpha virt. eigenvalues -- 3.26033 3.26921 3.27445 3.28677 3.30711 Alpha virt. eigenvalues -- 3.31199 3.35221 3.37415 3.40673 3.42272 Alpha virt. eigenvalues -- 3.44648 3.45234 3.46704 3.53111 3.54837 Alpha virt. eigenvalues -- 3.55896 3.56695 3.57366 3.60306 3.60498 Alpha virt. eigenvalues -- 3.61077 3.67140 3.70926 3.72938 3.74927 Alpha virt. eigenvalues -- 3.75339 3.82379 3.85275 3.89019 3.89531 Alpha virt. eigenvalues -- 3.91732 3.93485 3.95677 4.01909 4.05837 Alpha virt. eigenvalues -- 4.10225 4.18295 4.51795 4.56075 4.64910 Alpha virt. eigenvalues -- 4.80361 4.89510 5.03522 5.23050 5.28648 Alpha virt. eigenvalues -- 6.04062 6.78831 6.85463 7.00952 7.21338 Alpha virt. eigenvalues -- 7.24562 23.66186 23.94090 23.99102 24.03898 Alpha virt. eigenvalues -- 24.09926 24.12567 24.16201 49.98840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.836402 0.111723 0.478964 -0.259023 0.161337 -0.591824 2 C 0.111723 5.112064 0.262836 0.130347 -0.326393 0.381284 3 C 0.478964 0.262836 5.737915 -0.011099 -0.038334 -0.665723 4 C -0.259023 0.130347 -0.011099 6.103949 -0.167190 -0.097706 5 C 0.161337 -0.326393 -0.038334 -0.167190 5.784472 0.389574 6 C -0.591824 0.381284 -0.665723 -0.097706 0.389574 6.628574 7 H -0.077420 0.024667 -0.006327 0.029900 -0.042137 0.424046 8 C -0.003678 0.039008 -0.083679 0.259572 -0.273216 0.037275 9 O 0.057973 -0.015487 0.028242 0.020521 0.044596 -0.201436 10 H 0.003234 -0.002006 0.066791 0.106837 -0.215560 -0.073916 11 H -0.000891 0.023427 -0.006613 0.403928 -0.088978 -0.000254 12 H 0.025174 -0.064912 0.430706 -0.057211 0.015926 -0.012378 13 H -0.072891 0.434107 -0.069722 0.028998 -0.002579 0.018467 14 H 0.444663 -0.079958 0.025567 -0.007089 0.033690 -0.080076 7 8 9 10 11 12 1 C -0.077420 -0.003678 0.057973 0.003234 -0.000891 0.025174 2 C 0.024667 0.039008 -0.015487 -0.002006 0.023427 -0.064912 3 C -0.006327 -0.083679 0.028242 0.066791 -0.006613 0.430706 4 C 0.029900 0.259572 0.020521 0.106837 0.403928 -0.057211 5 C -0.042137 -0.273216 0.044596 -0.215560 -0.088978 0.015926 6 C 0.424046 0.037275 -0.201436 -0.073916 -0.000254 -0.012378 7 H 0.534773 -0.011668 0.006749 0.000315 -0.000334 0.000090 8 C -0.011668 5.164208 0.393222 0.438675 -0.002064 0.001539 9 O 0.006749 0.393222 8.133373 -0.065292 0.000353 -0.000004 10 H 0.000315 0.438675 -0.065292 0.651114 0.009277 0.000034 11 H -0.000334 -0.002064 0.000353 0.009277 0.574453 -0.005642 12 H 0.000090 0.001539 -0.000004 0.000034 -0.005642 0.581412 13 H -0.000337 0.000798 0.000002 -0.000003 -0.000384 -0.005590 14 H -0.005269 0.001371 0.000110 0.000034 0.000097 -0.000373 13 14 1 C -0.072891 0.444663 2 C 0.434107 -0.079958 3 C -0.069722 0.025567 4 C 0.028998 -0.007089 5 C -0.002579 0.033690 6 C 0.018467 -0.080076 7 H -0.000337 -0.005269 8 C 0.000798 0.001371 9 O 0.000002 0.000110 10 H -0.000003 0.000034 11 H -0.000384 0.000097 12 H -0.005590 -0.000373 13 H 0.581776 -0.005497 14 H -0.005497 0.579747 Mulliken charges: 1 1 C -0.113742 2 C -0.030710 3 C -0.149522 4 C -0.484735 5 C 0.724793 6 C -0.155908 7 H 0.122953 8 C 0.038635 9 O -0.402922 10 H 0.080466 11 H 0.093626 12 H 0.091228 13 H 0.092856 14 H 0.092982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020760 2 C 0.062147 3 C -0.058295 4 C -0.391109 5 C 0.724793 6 C -0.032954 8 C 0.119101 9 O -0.402922 APT charges: 1 1 C -0.076495 2 C 0.027486 3 C -0.077080 4 C 0.028294 5 C -0.308122 6 C 0.012235 7 H 0.073384 8 C 0.965373 9 O -0.737627 10 H -0.064097 11 H 0.044635 12 H 0.036789 13 H 0.039552 14 H 0.035674 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040821 2 C 0.067038 3 C -0.040291 4 C 0.072929 5 C -0.308122 6 C 0.085618 8 C 0.901276 9 O -0.737627 Electronic spatial extent (au): = 935.1144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3532 Y= 2.6471 Z= 0.0000 Tot= 3.5418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0747 YY= -47.9280 ZZ= -49.4632 XY= 6.5214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4140 YY= -0.4394 ZZ= -1.9746 XY= 6.5214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2141 YYY= 23.8261 ZZZ= 0.0000 XYY= -17.8163 XXY= 10.6489 XXZ= 0.0000 XZZ= 3.2968 YZZ= -7.1068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.0358 YYYY= -813.7084 ZZZZ= -56.4769 XXXY= 98.7498 XXXZ= 0.0000 YYYX= 132.8188 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -212.2179 XXZZ= -81.5650 YYZZ= -149.6442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.2100 N-N= 3.215006266192D+02 E-N=-1.447879779204D+03 KE= 3.442725565130D+02 Symmetry A' KE= 3.341211250928D+02 Symmetry A" KE= 1.015143142024D+01 Exact polarizability: 94.285 -8.513 112.388 0.000 0.000 47.681 Approx polarizability: 161.927 -15.698 176.808 0.000 0.000 73.922 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0001 0.0004 0.0011 3.9961 11.3059 16.2521 Low frequencies --- 116.0208 220.7964 233.6572 Diagonal vibrational polarizability: 2.0548770 10.9334125 18.6938470 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 -- 116.0023 220.7964 233.6570 Red. masses -- 4.9441 5.6878 2.4234 Frc consts -- 0.0392 0.1634 0.0780 IR Inten -- 4.9830 7.8869 7.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.08 0.19 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.18 -0.13 0.04 0.00 0.00 0.00 0.14 3 6 0.00 0.00 0.15 -0.01 -0.09 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.09 0.18 -0.04 0.00 0.00 0.00 -0.14 5 6 0.00 0.00 -0.22 0.22 0.08 0.00 0.00 0.00 -0.11 6 6 0.00 0.00 -0.22 0.12 0.21 0.00 0.00 0.00 -0.14 7 1 0.00 0.00 -0.33 0.18 0.37 0.00 0.00 0.00 -0.17 8 6 0.00 0.00 -0.17 -0.02 0.02 0.00 0.00 0.00 0.23 9 8 0.00 0.00 0.35 -0.19 -0.35 0.00 0.00 0.00 -0.05 10 1 0.00 0.00 -0.57 -0.22 0.29 0.00 0.00 0.00 0.82 11 1 0.00 0.00 -0.12 0.27 -0.14 0.00 0.00 0.00 -0.15 12 1 0.00 0.00 0.31 -0.06 -0.23 0.00 0.00 0.00 -0.04 13 1 0.00 0.00 0.37 -0.25 0.01 0.00 0.00 0.00 0.34 14 1 0.00 0.00 -0.05 -0.17 0.29 0.00 0.00 0.00 0.14 4 5 6 A" A' A" Frequencies -- 417.4921 442.4367 462.3045 Red. masses -- 2.8618 6.9625 2.9148 Frc consts -- 0.2939 0.8030 0.3670 IR Inten -- 0.1039 0.3404 6.9505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 -0.11 0.08 0.00 0.00 0.00 -0.11 2 6 0.00 0.00 -0.04 -0.02 0.28 0.00 0.00 0.00 0.20 3 6 0.00 0.00 -0.18 0.02 0.23 0.00 0.00 0.00 -0.16 4 6 0.00 0.00 0.22 -0.06 0.15 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 -0.03 -0.08 -0.13 0.00 0.00 0.00 0.30 6 6 0.00 0.00 -0.19 -0.21 0.02 0.00 0.00 0.00 -0.08 7 1 0.00 0.00 -0.43 -0.18 0.11 0.00 0.00 0.00 -0.38 8 6 0.00 0.00 -0.04 0.20 -0.27 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.02 0.21 -0.30 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 -0.08 0.25 -0.33 0.00 0.00 0.00 -0.40 11 1 0.00 0.00 0.51 -0.23 0.33 0.00 0.00 0.00 -0.24 12 1 0.00 0.00 -0.39 0.01 0.20 0.00 0.00 0.00 -0.44 13 1 0.00 0.00 -0.09 0.03 0.29 0.00 0.00 0.00 0.39 14 1 0.00 0.00 0.47 0.02 -0.07 0.00 0.00 0.00 -0.36 7 8 9 A' A' A" Frequencies -- 632.6948 663.0726 700.6064 Red. masses -- 6.4392 6.4652 2.0845 Frc consts -- 1.5187 1.6748 0.6028 IR Inten -- 0.2963 24.5434 29.6183 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.30 0.00 -0.15 0.03 0.00 0.00 0.00 0.16 2 6 0.15 0.01 0.00 -0.07 0.24 0.00 0.00 0.00 -0.09 3 6 0.27 -0.20 0.00 0.24 -0.05 0.00 0.00 0.00 0.16 4 6 -0.18 -0.28 0.00 0.30 -0.04 0.00 0.00 0.00 -0.11 5 6 -0.15 -0.01 0.00 0.09 -0.23 0.00 0.00 0.00 0.12 6 6 -0.25 0.19 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.10 7 1 -0.31 0.02 0.00 0.03 0.28 0.00 0.00 0.00 -0.50 8 6 0.00 0.02 0.00 -0.24 -0.24 0.00 0.00 0.00 0.02 9 8 -0.02 -0.02 0.00 -0.07 0.24 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.13 -0.38 0.00 0.00 0.00 -0.04 11 1 -0.28 -0.16 0.00 0.19 0.09 0.00 0.00 0.00 -0.53 12 1 0.33 -0.02 0.00 0.13 -0.37 0.00 0.00 0.00 -0.09 13 1 -0.26 -0.07 0.00 -0.18 0.21 0.00 0.00 0.00 -0.59 14 1 0.30 0.18 0.00 -0.02 -0.10 0.00 0.00 0.00 -0.08 10 11 12 A" A' A" Frequencies -- 759.6517 838.5437 862.6237 Red. masses -- 1.4968 4.6495 1.2477 Frc consts -- 0.5089 1.9262 0.5470 IR Inten -- 49.4607 32.6611 0.0164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.18 -0.19 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 0.11 0.00 0.13 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.18 -0.05 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.09 0.09 -0.04 0.00 0.00 0.00 0.08 5 6 0.00 0.00 -0.13 0.01 0.02 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.09 -0.20 -0.12 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 -0.14 -0.21 -0.12 0.00 0.00 0.00 0.45 8 6 0.00 0.00 -0.03 0.14 0.34 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 -0.04 -0.06 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.22 -0.02 0.56 0.00 0.00 0.00 0.01 11 1 0.00 0.00 -0.20 0.05 0.01 0.00 0.00 0.00 -0.51 12 1 0.00 0.00 -0.59 0.13 -0.23 0.00 0.00 0.00 -0.47 13 1 0.00 0.00 -0.45 0.06 0.14 0.00 0.00 0.00 0.06 14 1 0.00 0.00 -0.54 0.04 -0.44 0.00 0.00 0.00 0.54 13 14 15 A" A" A" Frequencies -- 940.2187 991.2307 1007.7248 Red. masses -- 1.3375 1.3747 1.3360 Frc consts -- 0.6966 0.7958 0.7994 IR Inten -- 1.3302 0.0211 0.0162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.10 2 6 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.10 3 6 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.05 4 6 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 6 6 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.06 7 1 0.00 0.00 -0.47 0.00 0.00 -0.49 0.00 0.00 0.37 8 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.05 9 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.28 0.00 0.00 0.06 0.00 0.00 -0.22 11 1 0.00 0.00 -0.58 0.00 0.00 0.46 0.00 0.00 0.07 12 1 0.00 0.00 0.21 0.00 0.00 -0.59 0.00 0.00 -0.34 13 1 0.00 0.00 0.54 0.00 0.00 0.29 0.00 0.00 0.55 14 1 0.00 0.00 -0.04 0.00 0.00 0.30 0.00 0.00 -0.60 16 17 18 A' A" A' Frequencies -- 1019.4798 1030.7828 1043.5330 Red. masses -- 6.1677 1.7895 2.1686 Frc consts -- 3.7768 1.1203 1.3914 IR Inten -- 0.8635 1.2832 3.3644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 -0.03 0.18 0.06 0.00 2 6 -0.09 0.41 0.00 0.00 0.00 0.00 -0.03 0.10 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.18 -0.01 0.00 4 6 -0.27 -0.27 0.00 0.00 0.00 0.05 0.11 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.01 0.00 6 6 0.36 -0.13 0.00 0.00 0.00 0.06 -0.10 -0.05 0.00 7 1 0.36 -0.18 0.00 0.00 0.00 -0.34 -0.22 -0.43 0.00 8 6 0.00 0.03 0.00 0.00 0.00 0.22 0.01 0.01 0.00 9 8 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 0.02 0.02 0.00 0.00 0.00 -0.86 -0.01 0.03 0.00 11 1 -0.28 -0.29 0.00 0.00 0.00 -0.22 0.34 -0.27 0.00 12 1 -0.04 -0.08 0.00 0.00 0.00 0.07 -0.31 -0.37 0.00 13 1 -0.10 0.43 0.00 0.00 0.00 -0.04 -0.05 0.11 0.00 14 1 0.08 -0.07 0.00 0.00 0.00 0.17 0.43 -0.20 0.00 19 20 21 A' A' A' Frequencies -- 1100.8682 1185.3272 1189.3379 Red. masses -- 1.5628 1.1495 1.2527 Frc consts -- 1.1159 0.9515 1.0440 IR Inten -- 4.4548 4.0260 29.3197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 -0.05 0.04 0.00 0.05 0.00 0.00 2 6 0.08 0.02 0.00 0.07 0.02 0.00 0.02 -0.01 0.00 3 6 -0.09 0.06 0.00 -0.01 -0.04 0.00 -0.05 -0.05 0.00 4 6 -0.02 -0.11 0.00 0.00 -0.01 0.00 -0.04 0.04 0.00 5 6 0.05 -0.03 0.00 0.00 0.02 0.00 0.03 -0.10 0.00 6 6 -0.06 0.09 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 7 1 0.09 0.54 0.00 -0.09 -0.26 0.00 0.15 0.44 0.00 8 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 9 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 0.02 0.00 0.01 -0.03 0.00 -0.04 0.12 0.00 11 1 0.23 -0.40 0.00 -0.02 0.01 0.00 -0.43 0.47 0.00 12 1 -0.02 0.29 0.00 -0.12 -0.36 0.00 -0.19 -0.47 0.00 13 1 0.51 0.10 0.00 0.67 0.14 0.00 0.13 0.02 0.00 14 1 0.14 -0.25 0.00 -0.37 0.39 0.00 0.20 -0.16 0.00 22 23 24 A' A' A' Frequencies -- 1222.3485 1333.7533 1353.6255 Red. masses -- 2.5846 3.1868 1.7787 Frc consts -- 2.2753 3.3401 1.9202 IR Inten -- 53.5564 17.0281 6.6476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.00 -0.14 0.10 0.00 -0.02 0.06 0.00 2 6 0.00 0.02 0.00 0.12 0.03 0.00 0.13 0.03 0.00 3 6 0.07 -0.08 0.00 -0.07 -0.16 0.00 -0.01 -0.06 0.00 4 6 -0.02 0.05 0.00 -0.11 0.07 0.00 -0.07 0.12 0.00 5 6 -0.10 0.29 0.00 0.27 0.11 0.00 -0.02 -0.02 0.00 6 6 0.02 0.09 0.00 -0.05 -0.08 0.00 -0.02 -0.15 0.00 7 1 0.05 0.18 0.00 -0.14 -0.35 0.00 0.22 0.54 0.00 8 6 -0.03 -0.11 0.00 -0.03 -0.10 0.00 0.01 0.03 0.00 9 8 0.02 -0.02 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 10 1 0.15 -0.36 0.00 -0.24 0.19 0.00 0.08 -0.08 0.00 11 1 0.12 -0.09 0.00 -0.22 0.20 0.00 0.41 -0.41 0.00 12 1 -0.08 -0.57 0.00 0.12 0.41 0.00 -0.05 -0.18 0.00 13 1 0.05 0.02 0.00 -0.07 -0.01 0.00 -0.36 -0.07 0.00 14 1 0.29 -0.47 0.00 0.33 -0.43 0.00 -0.16 0.22 0.00 25 26 27 A' A' A' Frequencies -- 1420.9863 1489.5553 1525.4529 Red. masses -- 1.2555 2.1066 2.1647 Frc consts -- 1.4937 2.7538 2.9679 IR Inten -- 4.6871 12.8997 0.7349 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.01 -0.12 0.00 0.13 -0.09 0.00 2 6 0.00 0.00 0.00 0.13 0.02 0.00 -0.03 0.10 0.00 3 6 0.02 0.04 0.00 -0.03 0.14 0.00 -0.08 -0.12 0.00 4 6 -0.02 0.00 0.00 -0.04 -0.09 0.00 0.10 -0.05 0.00 5 6 -0.02 0.02 0.00 0.16 0.04 0.00 -0.01 0.14 0.00 6 6 -0.01 0.01 0.00 -0.07 0.06 0.00 -0.09 -0.09 0.00 7 1 0.00 0.05 0.00 -0.15 -0.13 0.00 0.08 0.43 0.00 8 6 -0.03 -0.09 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 9 8 0.08 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 10 1 -0.62 0.70 0.00 0.20 -0.25 0.00 -0.01 -0.02 0.00 11 1 0.06 -0.11 0.00 -0.19 0.05 0.00 -0.27 0.37 0.00 12 1 -0.06 -0.19 0.00 -0.22 -0.38 0.00 0.11 0.46 0.00 13 1 -0.13 -0.03 0.00 -0.61 -0.14 0.00 -0.02 0.12 0.00 14 1 -0.12 0.11 0.00 -0.30 0.20 0.00 -0.31 0.41 0.00 28 29 30 A' A' A' Frequencies -- 1620.2533 1637.3910 1762.7316 Red. masses -- 5.3214 5.2452 10.0136 Frc consts -- 8.2308 8.2854 18.3321 IR Inten -- 13.2108 33.2604 289.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.03 0.00 -0.14 0.25 0.00 -0.01 -0.02 0.00 2 6 0.33 0.10 0.00 0.07 -0.12 0.00 0.02 0.02 0.00 3 6 -0.19 -0.14 0.00 -0.02 0.25 0.00 -0.01 -0.05 0.00 4 6 0.20 -0.04 0.00 0.17 -0.26 0.00 0.00 0.06 0.00 5 6 -0.28 -0.08 0.00 -0.10 0.18 0.00 -0.11 -0.02 0.00 6 6 0.15 0.18 0.00 0.01 -0.28 0.00 0.05 0.05 0.00 7 1 -0.01 -0.31 0.00 0.23 0.31 0.00 0.02 -0.09 0.00 8 6 -0.04 0.05 0.00 0.03 -0.04 0.00 0.63 -0.32 0.00 9 8 0.05 -0.03 0.00 -0.01 0.01 0.00 -0.43 0.19 0.00 10 1 -0.09 0.11 0.00 -0.06 0.08 0.00 -0.06 0.49 0.00 11 1 -0.09 0.29 0.00 -0.34 0.29 0.00 0.05 -0.01 0.00 12 1 -0.07 0.29 0.00 -0.19 -0.24 0.00 0.02 0.05 0.00 13 1 -0.52 -0.07 0.00 -0.02 -0.16 0.00 -0.02 0.01 0.00 14 1 -0.06 -0.18 0.00 0.30 -0.22 0.00 0.01 -0.05 0.00 31 32 33 A' A' A' Frequencies -- 2885.5402 3157.9237 3167.2819 Red. masses -- 1.0829 1.0874 1.0875 Frc consts -- 5.3123 6.3892 6.4276 IR Inten -- 111.0112 3.6004 1.1832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 4 6 0.00 0.00 0.00 -0.06 -0.05 0.00 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.01 0.00 0.00 -0.04 0.01 0.00 -0.17 0.06 0.00 8 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.80 0.60 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.66 0.59 0.00 -0.26 -0.24 0.00 12 1 0.00 0.00 0.00 -0.36 0.12 0.00 -0.21 0.07 0.00 13 1 0.00 0.00 0.00 0.04 -0.21 0.00 0.14 -0.67 0.00 14 1 0.00 0.00 0.00 0.09 0.08 0.00 0.42 0.38 0.00 34 35 36 A' A' A' Frequencies -- 3178.3272 3187.8143 3194.3869 Red. masses -- 1.0906 1.0946 1.0955 Frc consts -- 6.4908 6.5537 6.5860 IR Inten -- 11.7843 11.0159 7.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 0.01 0.00 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 -0.01 0.05 0.00 0.01 -0.03 0.00 3 6 0.04 -0.02 0.00 -0.06 0.02 0.00 0.02 -0.01 0.00 4 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 0.00 -0.04 0.01 0.00 -0.07 0.02 0.00 7 1 0.33 -0.11 0.00 0.43 -0.15 0.00 0.75 -0.26 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.15 -0.14 0.00 0.15 0.14 0.00 -0.03 -0.03 0.00 12 1 -0.52 0.18 0.00 0.64 -0.21 0.00 -0.20 0.06 0.00 13 1 0.07 -0.32 0.00 0.11 -0.52 0.00 -0.06 0.28 0.00 14 1 -0.48 -0.43 0.00 -0.09 -0.08 0.00 0.36 0.32 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 Molecular mass: 106.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.333151152.897691495.23083 X -0.37112 0.92858 0.00000 Y 0.92858 0.37112 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25301 0.07513 0.05793 Rotational constants (GHZ): 5.27189 1.56540 1.20700 Zero-point vibrational energy 287078.4 (Joules/Mol) 68.61338 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.90 317.68 336.18 600.68 636.57 (Kelvin) 665.15 910.31 954.01 1008.02 1092.97 1206.48 1241.12 1352.76 1426.16 1449.89 1466.80 1483.06 1501.41 1583.90 1705.42 1711.19 1758.68 1918.97 1947.56 2044.48 2143.14 2194.78 2331.18 2355.84 2536.17 4151.64 4543.54 4557.01 4572.90 4586.55 4596.00 Zero-point correction= 0.109342 (Hartree/Particle) Thermal correction to Energy= 0.115675 Thermal correction to Enthalpy= 0.116620 Thermal correction to Gibbs Free Energy= 0.078755 Sum of electronic and zero-point Energies= -345.568725 Sum of electronic and thermal Energies= -345.562392 Sum of electronic and thermal Enthalpies= -345.561447 Sum of electronic and thermal Free Energies= -345.599312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.587 23.953 79.692 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.870 Vibrational 70.810 17.992 11.929 Vibration 1 0.608 1.936 3.166 Vibration 2 0.648 1.809 1.953 Vibration 3 0.654 1.789 1.851 Vibration 4 0.781 1.432 0.901 Vibration 5 0.802 1.378 0.819 Vibration 6 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.595779D-36 -36.224915 -83.410949 Total V=0 0.117215D+15 14.068981 32.395027 Vib (Bot) 0.504770D-49 -49.296906 -113.510322 Vib (Bot) 1 0.176327D+01 0.246319 0.567171 Vib (Bot) 2 0.895566D+00 -0.047903 -0.110300 Vib (Bot) 3 0.841581D+00 -0.074904 -0.172473 Vib (Bot) 4 0.421386D+00 -0.375320 -0.864206 Vib (Bot) 5 0.389966D+00 -0.408973 -0.941695 Vib (Bot) 6 0.367211D+00 -0.435084 -1.001817 Vib (V=0) 0.993093D+01 0.996990 2.295654 Vib (V=0) 1 0.233279D+01 0.367876 0.847066 Vib (V=0) 2 0.152569D+01 0.183466 0.422446 Vib (V=0) 3 0.147891D+01 0.169941 0.391303 Vib (V=0) 4 0.115389D+01 0.062163 0.143135 Vib (V=0) 5 0.113409D+01 0.054649 0.125833 Vib (V=0) 6 0.112036D+01 0.049357 0.113648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429211D+08 7.632671 17.574875 Rotational 0.274992D+06 5.439320 12.524498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069489 0.000000000 0.000049490 2 6 0.000094825 0.000000000 0.000004026 3 6 -0.000124949 0.000000000 -0.000007480 4 6 0.000080688 0.000000000 -0.000298055 5 6 -0.000146532 0.000000000 0.000204874 6 6 0.000275660 0.000000000 0.000035971 7 1 -0.000093981 0.000000000 0.000004228 8 6 -0.000060179 0.000000000 -0.000138745 9 8 -0.000000771 0.000000000 0.000034347 10 1 0.000039114 0.000000000 0.000019214 11 1 -0.000028192 0.000000000 0.000044264 12 1 0.000020864 0.000000000 0.000007912 13 1 0.000005930 0.000000000 0.000022764 14 1 0.000007012 0.000000000 0.000017192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298055 RMS 0.000085493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184358 RMS 0.000041076 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 --- 0.00570 0.01545 0.01703 0.01725 0.02089 Eigenvalues --- 0.02354 0.02520 0.02721 0.02815 0.02849 Eigenvalues --- 0.07543 0.10878 0.11237 0.11690 0.12423 Eigenvalues --- 0.12645 0.13921 0.18043 0.19113 0.19527 Eigenvalues --- 0.19662 0.22425 0.27695 0.29846 0.30375 Eigenvalues --- 0.35249 0.35510 0.35605 0.35802 0.36042 Eigenvalues --- 0.40465 0.41146 0.45488 0.45961 0.50460 Eigenvalues --- 0.83070 Angle between quadratic step and forces= 33.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021232 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63755 -0.00006 0.00000 -0.00008 -0.00008 2.63746 R2 2.61850 0.00005 0.00000 0.00015 0.00015 2.61865 R3 2.04734 -0.00001 0.00000 -0.00004 -0.00004 2.04730 R4 2.62929 -0.00011 0.00000 -0.00026 -0.00026 2.62903 R5 2.04787 0.00001 0.00000 0.00003 0.00003 2.04790 R6 2.62615 0.00006 0.00000 0.00022 0.00022 2.62637 R7 2.04694 0.00001 0.00000 0.00001 0.00001 2.04695 R8 2.63857 -0.00018 0.00000 -0.00051 -0.00051 2.63806 R9 2.05050 -0.00001 0.00000 -0.00001 -0.00001 2.05049 R10 2.64386 -0.00013 0.00000 -0.00031 -0.00031 2.64355 R11 2.79437 0.00002 0.00000 0.00017 0.00017 2.79454 R12 2.04660 0.00000 0.00000 -0.00002 -0.00002 2.04658 R13 2.28623 -0.00004 0.00000 -0.00010 -0.00010 2.28613 R14 2.09809 0.00005 0.00000 0.00021 0.00021 2.09830 A1 2.09518 -0.00001 0.00000 -0.00004 -0.00004 2.09515 A2 2.09252 0.00001 0.00000 0.00009 0.00009 2.09261 A3 2.09548 0.00000 0.00000 -0.00006 -0.00006 2.09542 A4 2.10043 -0.00002 0.00000 -0.00008 -0.00008 2.10035 A5 2.09095 0.00002 0.00000 0.00009 0.00009 2.09103 A6 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A7 2.08831 0.00000 0.00000 0.00001 0.00001 2.08833 A8 2.09672 0.00001 0.00000 0.00013 0.00013 2.09684 A9 2.09815 -0.00001 0.00000 -0.00014 -0.00014 2.09801 A10 2.09865 0.00002 0.00000 0.00005 0.00005 2.09870 A11 2.09969 -0.00007 0.00000 -0.00063 -0.00063 2.09906 A12 2.08485 0.00006 0.00000 0.00058 0.00058 2.08543 A13 2.09162 0.00001 0.00000 0.00002 0.00002 2.09164 A14 2.08332 0.00003 0.00000 0.00018 0.00018 2.08350 A15 2.10824 -0.00004 0.00000 -0.00020 -0.00020 2.10804 A16 2.09217 0.00001 0.00000 0.00004 0.00004 2.09221 A17 2.11957 -0.00009 0.00000 -0.00078 -0.00078 2.11879 A18 2.07145 0.00008 0.00000 0.00074 0.00074 2.07219 A19 2.18118 0.00003 0.00000 0.00011 0.00011 2.18129 A20 2.00025 -0.00002 0.00000 -0.00012 -0.00012 2.00013 A21 2.10176 -0.00001 0.00000 0.00001 0.00001 2.10177 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-2.215857D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3857 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3897 -DE/DX = 0.0001 ! ! R7 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.0851 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3991 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4787 -DE/DX = 0.0 ! ! R12 R(6,7) 1.083 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2098 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1103 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.0452 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8925 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3456 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8024 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.852 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6516 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.133 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2154 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2437 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.3032 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 119.453 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.8412 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.3653 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7934 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8726 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.4422 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 118.6852 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 124.9721 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.6059 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.4219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 29 minutes 36.5 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 08:30:58 2017.