Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200513/Gau-26910.inp" -scrdir="/scratch/webmo-13362/200513/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26911. 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 16-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//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 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 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 1.34202 B2 1.34285 B3 1.34486 B4 1.34514 B5 1.34201 B6 1.10405 B7 1.10432 B8 1.35844 B9 1.20922 B10 1.11466 B11 1.10404 B12 1.10403 B13 1.10392 A1 120.212 A2 119.66935 A3 120.27435 A4 119.96752 A5 119.8187 A6 118.5158 A7 119.88755 A8 125.94888 A9 116.68883 A10 121.89279 A11 119.7995 A12 120.01635 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 -180. D8 0. 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) 1.342 estimate D2E/DX2 ! ! R3 R(1,14) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3428 estimate D2E/DX2 ! ! R5 R(2,13) 1.104 estimate D2E/DX2 ! ! R6 R(3,4) 1.3449 estimate D2E/DX2 ! ! R7 R(3,12) 1.104 estimate D2E/DX2 ! ! R8 R(4,5) 1.3451 estimate D2E/DX2 ! ! R9 R(4,9) 1.3584 estimate D2E/DX2 ! ! R10 R(5,6) 1.3428 estimate D2E/DX2 ! ! R11 R(5,8) 1.1043 estimate D2E/DX2 ! ! R12 R(6,7) 1.104 estimate D2E/DX2 ! ! R13 R(9,10) 1.2092 estimate D2E/DX2 ! ! R14 R(9,11) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9675 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0164 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0161 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.212 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.7995 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.9885 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6694 estimate D2E/DX2 ! ! A8 A(2,3,12) 118.4379 estimate D2E/DX2 ! ! A9 A(4,3,12) 121.8928 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2744 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.8381 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.8875 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.6826 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.8016 estimate D2E/DX2 ! ! A15 A(6,5,8) 118.5158 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1942 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.8187 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.9871 estimate D2E/DX2 ! ! A19 A(4,9,10) 125.9489 estimate D2E/DX2 ! ! A20 A(4,9,11) 116.6888 estimate D2E/DX2 ! ! A21 A(10,9,11) 117.3623 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(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,9) 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(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,9,11) 180.0 estimate D2E/DX2 ! ! D23 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D24 D(5,4,9,11) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.342021 3 6 0 1.160448 0.000000 2.017743 4 6 0 2.323733 0.000000 1.342904 5 6 0 2.327389 0.000000 -0.002232 6 6 0 1.162599 0.000000 -0.670348 7 1 0 1.159731 0.000000 -1.774393 8 1 0 3.267506 0.000000 -0.581635 9 6 0 3.499665 0.000000 2.023012 10 8 0 3.624083 0.000000 3.225819 11 1 0 4.431652 0.000000 1.411558 12 1 0 1.126267 0.000000 3.121249 13 1 0 -0.958040 0.000000 1.890684 14 1 0 -0.955869 0.000000 -0.552235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342021 0.000000 3 C 2.327644 1.342847 0.000000 4 C 2.683864 2.323734 1.344857 0.000000 5 C 2.327390 2.687704 2.332820 1.345141 0.000000 6 C 1.342015 2.324062 2.688092 2.324095 1.342801 7 H 2.119775 3.325208 3.792136 3.327527 2.122258 8 H 3.318870 3.791708 3.346111 2.143491 1.104322 9 C 4.042306 3.565306 2.339223 1.358441 2.340053 10 O 4.851792 4.084443 2.743892 2.288292 3.478754 11 H 4.651025 4.432198 3.326896 2.109036 2.535099 12 H 3.318233 2.105737 1.104035 2.143930 3.346465 13 H 2.119559 1.104026 2.122295 3.327176 3.791725 14 H 1.103924 2.121765 3.329201 3.787788 3.329006 6 7 8 9 10 6 C 0.000000 7 H 1.104048 0.000000 8 H 2.106776 2.421856 0.000000 9 C 3.565960 4.460446 2.614973 0.000000 10 O 4.608582 5.574509 3.824115 1.209225 0.000000 11 H 3.875699 4.566809 2.308257 1.114664 1.985878 12 H 3.791771 4.895756 4.277411 2.615175 2.500003 13 H 3.325057 4.232936 4.895672 4.459669 4.772676 14 H 2.121758 2.443242 4.223477 5.146230 5.937141 11 12 13 14 11 H 0.000000 12 H 3.721372 0.000000 13 H 5.410947 2.420460 0.000000 14 H 5.734271 4.222531 2.442920 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 0.579371 -2.054533 0.000000 2 6 0 -0.700133 -1.649701 0.000000 3 6 0 -0.994318 -0.339474 0.000000 4 6 0 0.000000 0.566050 0.000000 5 6 0 1.283577 0.163763 0.000000 6 6 0 1.569200 -1.148309 0.000000 7 1 0 2.620949 -1.484088 0.000000 8 1 0 2.119583 0.885304 0.000000 9 6 0 -0.293696 1.892363 0.000000 10 8 0 -1.402940 2.373822 0.000000 11 1 0 0.570416 2.596484 0.000000 12 1 0 -2.056729 -0.039180 0.000000 13 1 0 -1.512239 -2.397602 0.000000 14 1 0 0.817534 -3.132460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5976344 1.7105649 1.3101883 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 332.6943045682 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 4.65D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -343.404307528 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.9988 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.13821276D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5047232072D-01 E2= -0.1424783229D+00 alpha-beta T2 = 0.2605429893D+00 E2= -0.7651121490D+00 beta-beta T2 = 0.5047232072D-01 E2= -0.1424783229D+00 ANorm= 0.1166828021D+01 E2 = -0.1050068795D+01 EUMP2 = -0.34445437632295D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.08D-03 Max=8.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.74D-03 Max=2.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.43D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.01D-04 Max=7.08D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.78D-05 Max=2.18D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.96D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=2.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.52D-06 Max=4.50D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-06 Max=1.85D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.23D-07 Max=5.37D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-07 Max=2.18D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.05D-08 Max=5.77D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.37D-09 Max=1.75D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.16D-09 Max=4.33D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.10D-10 Max=1.47D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.32D-10 Max=4.26D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.21D-11 Max=1.45D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.27D-11 Max=4.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54917 -11.31679 -11.25056 -11.24735 -11.24245 Alpha occ. eigenvalues -- -11.23875 -11.23643 -11.22696 -1.38411 -1.20631 Alpha occ. eigenvalues -- -1.07805 -1.04766 -0.91093 -0.85331 -0.79106 Alpha occ. eigenvalues -- -0.72465 -0.68358 -0.64995 -0.61840 -0.60913 Alpha occ. eigenvalues -- -0.59914 -0.57069 -0.52174 -0.50498 -0.50468 Alpha occ. eigenvalues -- -0.42052 -0.36280 -0.35808 Alpha virt. eigenvalues -- 0.08092 0.14061 0.21927 0.23957 0.25533 Alpha virt. eigenvalues -- 0.29303 0.30297 0.33153 0.33687 0.39231 Alpha virt. eigenvalues -- 0.42683 0.46583 0.49308 0.50964 0.52678 Alpha virt. eigenvalues -- 0.62503 0.70154 0.71489 0.73397 0.75962 Alpha virt. eigenvalues -- 0.76001 0.77749 0.79978 0.80172 0.82688 Alpha virt. eigenvalues -- 0.83013 0.85232 0.85772 0.88953 0.89460 Alpha virt. eigenvalues -- 0.94063 0.99451 1.01223 1.05523 1.06342 Alpha virt. eigenvalues -- 1.07551 1.08099 1.09354 1.12549 1.14049 Alpha virt. eigenvalues -- 1.20596 1.22408 1.24354 1.26692 1.31032 Alpha virt. eigenvalues -- 1.32699 1.35374 1.39803 1.42781 1.47989 Alpha virt. eigenvalues -- 1.49208 1.54466 1.55977 1.60211 1.69330 Alpha virt. eigenvalues -- 1.70008 1.71767 1.73936 1.77343 1.78515 Alpha virt. eigenvalues -- 1.84461 1.88445 2.01309 2.08023 2.11809 Alpha virt. eigenvalues -- 2.15049 2.19039 2.21736 2.23607 2.29700 Alpha virt. eigenvalues -- 2.31767 2.37639 2.42272 2.44987 2.48593 Alpha virt. eigenvalues -- 2.53359 2.54286 2.57958 2.65215 2.67067 Alpha virt. eigenvalues -- 2.67152 2.76726 2.77623 2.90377 2.95053 Alpha virt. eigenvalues -- 3.00520 3.03282 3.12488 3.13516 3.15743 Alpha virt. eigenvalues -- 3.17611 3.29501 3.35129 3.39801 3.67198 Alpha virt. eigenvalues -- 3.96381 4.36162 4.54044 4.54052 4.57031 Alpha virt. eigenvalues -- 4.67767 4.75353 4.83740 5.19290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853558 0.551501 -0.041473 -0.038204 -0.043577 0.565212 2 C 0.551501 4.928951 0.529861 -0.039697 -0.047149 -0.038417 3 C -0.041473 0.529861 4.913465 0.530070 -0.049621 -0.045434 4 C -0.038204 -0.039697 0.530070 5.138812 0.534531 -0.033700 5 C -0.043577 -0.047149 -0.049621 0.534531 4.929185 0.543335 6 C 0.565212 -0.038417 -0.045434 -0.033700 0.543335 4.897333 7 H -0.029433 0.002689 0.000439 0.001632 -0.028145 0.379917 8 H 0.002592 0.000188 0.002831 -0.034507 0.374450 -0.027735 9 C -0.000235 0.005994 -0.033274 0.246513 -0.029985 0.004652 10 O -0.000007 0.001212 0.005679 -0.092485 0.002711 -0.000129 11 H -0.000059 0.000107 0.007843 -0.144519 0.006022 0.000337 12 H 0.002625 -0.032452 0.372532 -0.023362 0.003281 0.000050 13 H -0.030755 0.381383 -0.028621 0.001808 0.000502 0.002694 14 H 0.379407 -0.029966 0.002468 0.000365 0.002813 -0.029820 7 8 9 10 11 12 1 C -0.029433 0.002592 -0.000235 -0.000007 -0.000059 0.002625 2 C 0.002689 0.000188 0.005994 0.001212 0.000107 -0.032452 3 C 0.000439 0.002831 -0.033274 0.005679 0.007843 0.372532 4 C 0.001632 -0.034507 0.246513 -0.092485 -0.144519 -0.023362 5 C -0.028145 0.374450 -0.029985 0.002711 0.006022 0.003281 6 C 0.379917 -0.027735 0.004652 -0.000129 0.000337 0.000050 7 H 0.469625 -0.002187 -0.000120 0.000000 -0.000004 0.000013 8 H -0.002187 0.457469 -0.000949 0.000052 0.004514 -0.000100 9 C -0.000120 -0.000949 4.511199 0.573123 0.437772 -0.004260 10 O 0.000000 0.000052 0.573123 8.085909 -0.053114 0.008181 11 H -0.000004 0.004514 0.437772 -0.053114 0.593949 0.000288 12 H 0.000013 -0.000100 -0.004260 0.008181 0.000288 0.419998 13 H -0.000129 0.000014 -0.000111 0.000001 0.000003 -0.001931 14 H -0.002407 -0.000131 0.000006 0.000000 0.000000 -0.000117 13 14 1 C -0.030755 0.379407 2 C 0.381383 -0.029966 3 C -0.028621 0.002468 4 C 0.001808 0.000365 5 C 0.000502 0.002813 6 C 0.002694 -0.029820 7 H -0.000129 -0.002407 8 H 0.000014 -0.000131 9 C -0.000111 0.000006 10 O 0.000001 0.000000 11 H 0.000003 0.000000 12 H -0.001931 -0.000117 13 H 0.467282 -0.002371 14 H -0.002371 0.466226 Mulliken charges: 1 1 C -0.171154 2 C -0.214206 3 C -0.166764 4 C -0.047256 5 C -0.198351 6 C -0.218295 7 H 0.208109 8 H 0.223499 9 C 0.289675 10 O -0.531131 11 H 0.146862 12 H 0.255254 13 H 0.210231 14 H 0.213527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042373 2 C -0.003975 3 C 0.088490 4 C -0.047256 5 C 0.025148 6 C -0.010186 9 C 0.436537 10 O -0.531131 Electronic spatial extent (au): = 871.9196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6787 Y= -2.8227 Z= 0.0000 Tot= 3.8914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6754 YY= -47.5833 ZZ= -48.3801 XY= 7.1547 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2042 YY= -0.7037 ZZ= -1.5005 XY= 7.1547 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3364 YYY= -22.3850 ZZZ= 0.0000 XYY= 18.2406 XXY= -10.7790 XXZ= 0.0000 XZZ= -3.2566 YZZ= 6.8129 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.0155 YYYY= -720.8530 ZZZZ= -48.4655 XXXY= 95.9375 XXXZ= 0.0000 YYYX= 123.8185 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.9886 XXZZ= -75.3294 YYZZ= -132.2267 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.3342 N-N= 3.326943045682D+02 E-N=-1.468582149837D+03 KE= 3.438013792397D+02 Symmetry A' KE= 3.341595640511D+02 Symmetry A" KE= 9.641815188598D+00 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.062195205 0.000000000 -0.038240941 2 6 -0.058610236 0.000000000 0.039255910 3 6 -0.019724963 0.000000000 0.067914380 4 6 -0.027607453 0.000000000 -0.016189020 5 6 0.050610581 0.000000000 -0.042947846 6 6 0.001325738 0.000000000 -0.073037832 7 1 0.000279173 0.000000000 0.010351045 8 1 -0.005518467 0.000000000 0.009264288 9 6 0.095265870 0.000000000 0.015417623 10 8 0.002023497 0.000000000 0.042826265 11 1 -0.001395912 0.000000000 -0.003515285 12 1 0.007556875 0.000000000 -0.011134316 13 1 0.009211155 0.000000000 -0.004770529 14 1 0.008779346 0.000000000 0.004806257 ------------------------------------------------------------------- Cartesian Forces: Max 0.095265870 RMS 0.030020970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110410022 RMS 0.024737207 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 0.33209 0.33238 Eigenvalues --- 0.33240 0.33241 0.33252 0.50016 0.50098 Eigenvalues --- 0.53264 0.56186 0.56443 0.56577 0.56722 Eigenvalues --- 1.00321 RFO step: Lambda=-6.25455316D-02 EMin= 2.63849525D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.06407870 RMS(Int)= 0.00020334 Iteration 2 RMS(Cart)= 0.00027362 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001302 ClnCor: largest displacement from symmetrization is 8.76D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.06521 0.00000 0.09597 0.09595 2.63200 R2 2.53604 0.06210 0.00000 0.09136 0.09134 2.62738 R3 2.08611 -0.01001 0.00000 -0.02348 -0.02348 2.06264 R4 2.53761 0.05820 0.00000 0.08590 0.08589 2.62351 R5 2.08631 -0.01036 0.00000 -0.02432 -0.02432 2.06198 R6 2.54141 0.06638 0.00000 0.09862 0.09864 2.64005 R7 2.08632 -0.01136 0.00000 -0.02667 -0.02667 2.05965 R8 2.54195 0.06457 0.00000 0.09601 0.09604 2.63798 R9 2.56708 0.11041 0.00000 0.17196 0.17196 2.73904 R10 2.53753 0.06027 0.00000 0.08889 0.08889 2.62642 R11 2.08687 -0.00956 0.00000 -0.02245 -0.02245 2.06441 R12 2.08635 -0.01035 0.00000 -0.02430 -0.02430 2.06205 R13 2.28510 0.04281 0.00000 0.03723 0.03723 2.32234 R14 2.10641 0.00076 0.00000 0.00184 0.00184 2.10825 A1 2.09383 -0.00017 0.00000 -0.00074 -0.00078 2.09305 A2 2.09468 0.00032 0.00000 0.00137 0.00139 2.09607 A3 2.09468 -0.00016 0.00000 -0.00063 -0.00061 2.09407 A4 2.09810 0.00008 0.00000 0.00008 0.00006 2.09815 A5 2.09090 0.00042 0.00000 0.00186 0.00187 2.09277 A6 2.09419 -0.00049 0.00000 -0.00194 -0.00193 2.09226 A7 2.08862 0.00257 0.00000 0.00819 0.00821 2.09683 A8 2.06713 0.00623 0.00000 0.02723 0.02722 2.09435 A9 2.12743 -0.00881 0.00000 -0.03542 -0.03543 2.09200 A10 2.09918 -0.00530 0.00000 -0.01607 -0.01602 2.08316 A11 2.09157 0.00463 0.00000 0.01391 0.01388 2.10545 A12 2.09243 0.00067 0.00000 0.00216 0.00214 2.09457 A13 2.08886 0.00413 0.00000 0.01315 0.01318 2.10203 A14 2.12584 -0.00727 0.00000 -0.02827 -0.02828 2.09756 A15 2.06849 0.00314 0.00000 0.01512 0.01511 2.08360 A16 2.09778 -0.00131 0.00000 -0.00462 -0.00464 2.09315 A17 2.09123 0.00092 0.00000 0.00341 0.00341 2.09465 A18 2.09417 0.00039 0.00000 0.00121 0.00122 2.09539 A19 2.19822 -0.00105 0.00000 -0.00343 -0.00343 2.19479 A20 2.03660 -0.00338 0.00000 -0.01454 -0.01454 2.02207 A21 2.04836 0.00442 0.00000 0.01797 0.01797 2.06633 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.110410 0.000450 NO RMS Force 0.024737 0.000300 NO Maximum Displacement 0.200362 0.001800 NO RMS Displacement 0.064136 0.001200 NO Predicted change in Energy=-3.392053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069748 0.000000 -0.042851 2 6 0 -0.070540 0.000000 1.349943 3 6 0 1.128749 0.000000 2.049288 4 6 0 2.343332 0.000000 1.358960 5 6 0 2.337094 0.000000 -0.036987 6 6 0 1.135663 0.000000 -0.735716 7 1 0 1.138030 0.000000 -1.826904 8 1 0 3.278980 0.000000 -0.590411 9 6 0 3.601684 0.000000 2.078281 10 8 0 3.730110 0.000000 3.300480 11 1 0 4.522318 0.000000 1.448139 12 1 0 1.123982 0.000000 3.139200 13 1 0 -1.016702 0.000000 1.893445 14 1 0 -1.013787 0.000000 -0.590722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392794 0.000000 3 C 2.411108 1.388300 0.000000 4 C 2.790705 2.413889 1.397056 0.000000 5 C 2.406849 2.778538 2.410942 1.395961 0.000000 6 C 1.390352 2.409335 2.785013 2.417877 1.389841 7 H 2.154431 3.398969 3.876203 3.406242 2.154427 8 H 3.393199 3.870950 3.404630 2.162287 1.092441 9 C 4.240119 3.743755 2.473105 1.449438 2.464457 10 O 5.061302 4.271947 2.886617 2.385927 3.616514 11 H 4.828056 4.593907 3.446403 2.180810 2.642121 12 H 3.398594 2.151354 1.089922 2.157793 3.399971 13 H 2.155450 1.091154 2.151103 3.402279 3.869692 14 H 1.091500 2.157752 3.400017 3.882204 3.396325 6 7 8 9 10 6 C 0.000000 7 H 1.091191 0.000000 8 H 2.148236 2.472363 0.000000 9 C 3.741635 4.617365 2.688133 0.000000 10 O 4.798127 5.745341 3.916957 1.228927 0.000000 11 H 4.029721 4.709492 2.387798 1.115637 2.014636 12 H 3.874933 4.966123 4.307437 2.695284 2.611113 13 H 3.397817 4.299286 4.962098 4.622083 4.950956 14 H 2.154335 2.481624 4.292766 5.331617 6.135634 11 12 13 14 11 H 0.000000 12 H 3.795836 0.000000 13 H 5.556891 2.476778 0.000000 14 H 5.899611 4.299113 2.484169 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 0.583162 -2.148319 0.000000 2 6 0 -0.741021 -1.716560 0.000000 3 6 0 -1.033371 -0.359390 0.000000 4 6 0 0.000000 0.580775 0.000000 5 6 0 1.324997 0.141355 0.000000 6 6 0 1.616095 -1.217660 0.000000 7 1 0 2.654072 -1.554262 0.000000 8 1 0 2.143549 0.864817 0.000000 9 6 0 -0.292997 2.000290 0.000000 10 8 0 -1.414892 2.501903 0.000000 11 1 0 0.591881 2.679729 0.000000 12 1 0 -2.070879 -0.025466 0.000000 13 1 0 -1.551470 -2.447169 0.000000 14 1 0 0.810790 -3.215819 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2868961 1.5692593 1.2100821 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.5686643271 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 6.45D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/200513/Gau-26911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.000000 0.005961 Ang= 0.68 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -343.428920527 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10375697D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5203393861D-01 E2= -0.1423586129D+00 alpha-beta T2 = 0.2709368832D+00 E2= -0.7716688391D+00 beta-beta T2 = 0.5203393861D-01 E2= -0.1423586129D+00 ANorm= 0.1172605970D+01 E2 = -0.1056386065D+01 EUMP2 = -0.34448530659165D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=7.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-03 Max=2.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.20D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-04 Max=7.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.10D-04 Max=2.29D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.47D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.48D-05 Max=2.45D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.27D-06 Max=5.72D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.53D-06 Max=2.36D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.36D-07 Max=6.85D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.35D-07 Max=2.93D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.99D-08 Max=7.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.14D-08 Max=2.14D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.31D-09 Max=7.04D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.20D-09 Max=2.18D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.41D-10 Max=6.82D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.22D-10 Max=1.76D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.35D-11 Max=5.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.007235945 0.000000000 -0.004470059 2 6 -0.005527979 0.000000000 0.004562453 3 6 -0.003893239 0.000000000 0.008825825 4 6 -0.014509376 0.000000000 -0.006484668 5 6 0.007426085 0.000000000 -0.005602267 6 6 0.000367773 0.000000000 -0.007852581 7 1 0.000287360 0.000000000 0.002806496 8 1 -0.000922732 0.000000000 0.002351771 9 6 0.025491400 0.000000000 0.007185887 10 8 -0.005073138 0.000000000 0.001414852 11 1 -0.003969459 0.000000000 -0.001192761 12 1 0.002784987 0.000000000 -0.001800231 13 1 0.002456360 0.000000000 -0.001168506 14 1 0.002317902 0.000000000 0.001423789 ------------------------------------------------------------------- Cartesian Forces: Max 0.025491400 RMS 0.005782103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017956674 RMS 0.003203115 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= -3.09D-02 DEPred=-3.39D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.12D-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 0.02763 0.02820 0.02829 Eigenvalues --- 0.02832 0.02841 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.15900 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.21922 0.22000 0.22008 Eigenvalues --- 0.23581 0.25007 0.32093 0.33172 0.33214 Eigenvalues --- 0.33240 0.33248 0.33257 0.50342 0.50427 Eigenvalues --- 0.52526 0.56188 0.56512 0.56722 0.61219 Eigenvalues --- 1.00923 RFO step: Lambda=-9.44148138D-04 EMin= 2.63849525D-02 Quartic linear search produced a step of 0.15717. Iteration 1 RMS(Cart)= 0.01095012 RMS(Int)= 0.00016372 Iteration 2 RMS(Cart)= 0.00015595 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000367 ClnCor: largest displacement from symmetrization is 3.15D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 0.00684 0.01508 0.00003 0.01511 2.64711 R2 2.62738 0.00664 0.01436 0.00033 0.01468 2.64207 R3 2.06264 -0.00272 -0.00369 -0.00617 -0.00986 2.05278 R4 2.62351 0.00391 0.01350 -0.00461 0.00888 2.63239 R5 2.06198 -0.00271 -0.00382 -0.00603 -0.00985 2.05213 R6 2.64005 0.00492 0.01550 -0.00447 0.01104 2.65109 R7 2.05965 -0.00181 -0.00419 -0.00258 -0.00677 2.05289 R8 2.63798 0.00449 0.01509 -0.00491 0.01019 2.64817 R9 2.73904 0.01796 0.02703 0.01391 0.04093 2.77997 R10 2.62642 0.00479 0.01397 -0.00316 0.01081 2.63723 R11 2.06441 -0.00199 -0.00353 -0.00378 -0.00731 2.05711 R12 2.06205 -0.00281 -0.00382 -0.00636 -0.01017 2.05188 R13 2.32234 0.00088 0.00585 -0.00459 0.00126 2.32360 R14 2.10825 -0.00260 0.00029 -0.00960 -0.00931 2.09893 A1 2.09305 0.00048 -0.00012 0.00374 0.00361 2.09665 A2 2.09607 -0.00031 0.00022 -0.00250 -0.00227 2.09380 A3 2.09407 -0.00017 -0.00010 -0.00125 -0.00133 2.09273 A4 2.09815 -0.00029 0.00001 -0.00103 -0.00102 2.09713 A5 2.09277 0.00036 0.00029 0.00184 0.00214 2.09491 A6 2.09226 -0.00007 -0.00030 -0.00081 -0.00111 2.09115 A7 2.09683 -0.00123 0.00129 -0.00786 -0.00656 2.09027 A8 2.09435 0.00348 0.00428 0.02069 0.02497 2.11932 A9 2.09200 -0.00224 -0.00557 -0.01283 -0.01840 2.07360 A10 2.08316 0.00282 -0.00252 0.01465 0.01215 2.09531 A11 2.10545 -0.00167 0.00218 -0.00930 -0.00712 2.09833 A12 2.09457 -0.00115 0.00034 -0.00535 -0.00502 2.08955 A13 2.10203 -0.00142 0.00207 -0.00915 -0.00707 2.09496 A14 2.09756 -0.00090 -0.00444 -0.00437 -0.00882 2.08874 A15 2.08360 0.00232 0.00237 0.01352 0.01589 2.09949 A16 2.09315 -0.00035 -0.00073 -0.00036 -0.00109 2.09205 A17 2.09465 0.00048 0.00054 0.00222 0.00276 2.09741 A18 2.09539 -0.00013 0.00019 -0.00186 -0.00167 2.09372 A19 2.19479 -0.00577 -0.00054 -0.02979 -0.03032 2.16447 A20 2.02207 -0.00051 -0.00228 -0.00759 -0.00987 2.01219 A21 2.06633 0.00629 0.00282 0.03737 0.04020 2.10652 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017957 0.000450 NO RMS Force 0.003203 0.000300 NO Maximum Displacement 0.045333 0.001800 NO RMS Displacement 0.010911 0.001200 NO Predicted change in Energy=-8.344029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076956 0.000000 -0.046450 2 6 0 -0.078555 0.000000 1.354337 3 6 0 1.125112 0.000000 2.055509 4 6 0 2.339879 0.000000 1.353755 5 6 0 2.340806 0.000000 -0.047598 6 6 0 1.133073 0.000000 -0.746860 7 1 0 1.135133 0.000000 -1.832664 8 1 0 3.286961 0.000000 -0.585916 9 6 0 3.616957 0.000000 2.083962 10 8 0 3.708185 0.000000 3.310167 11 1 0 4.527355 0.000000 1.447685 12 1 0 1.147971 0.000000 3.141608 13 1 0 -1.019349 0.000000 1.896718 14 1 0 -1.017408 0.000000 -0.590107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400789 0.000000 3 C 2.421404 1.393002 0.000000 4 C 2.793146 2.418434 1.402897 0.000000 5 C 2.417762 2.796199 2.429191 1.401352 0.000000 6 C 1.398122 2.425504 2.802380 2.422594 1.395560 7 H 2.158638 3.410281 3.888185 3.406564 2.154091 8 H 3.406899 3.884750 3.413314 2.158538 1.088575 9 C 4.264229 3.766850 2.492008 1.471099 2.484373 10 O 5.059069 4.262003 2.871661 2.387428 3.625508 11 H 4.840673 4.606855 3.456112 2.189491 2.648936 12 H 3.415284 2.167649 1.086340 2.148736 3.404980 13 H 2.159631 1.085942 2.150332 3.402826 3.882139 14 H 1.086284 2.159238 3.404361 3.879430 3.401752 6 7 8 9 10 6 C 0.000000 7 H 1.085806 0.000000 8 H 2.159893 2.486915 0.000000 9 C 3.766063 4.636746 2.690195 0.000000 10 O 4.805275 5.750592 3.918787 1.229594 0.000000 11 H 4.041927 4.718883 2.382038 1.110708 2.034669 12 H 3.888497 4.974289 4.297640 2.685983 2.565757 13 H 3.409021 4.306981 4.970692 4.640086 4.934311 14 H 2.156187 2.485434 4.304371 5.350513 6.127265 11 12 13 14 11 H 0.000000 12 H 3.780160 0.000000 13 H 5.564850 2.499406 0.000000 14 H 5.907367 4.314460 2.486825 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 0.603246 -2.148203 0.000000 2 6 0 -0.732356 -1.725858 0.000000 3 6 0 -1.036436 -0.366451 0.000000 4 6 0 0.000000 0.579023 0.000000 5 6 0 1.335937 0.155868 0.000000 6 6 0 1.636966 -1.206839 0.000000 7 1 0 2.672492 -1.533432 0.000000 8 1 0 2.135319 0.894775 0.000000 9 6 0 -0.309541 2.017187 0.000000 10 8 0 -1.450656 2.475179 0.000000 11 1 0 0.572388 2.692372 0.000000 12 1 0 -2.064702 -0.016016 0.000000 13 1 0 -1.533987 -2.458428 0.000000 14 1 0 0.836842 -3.209073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2166833 1.5655682 1.2041832 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5249865641 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 6.77D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/200513/Gau-26911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.005000 Ang= -0.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -343.429310489 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10186182D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5222038811D-01 E2= -0.1423365847D+00 alpha-beta T2 = 0.2720645401D+00 E2= -0.7723078608D+00 beta-beta T2 = 0.5222038811D-01 E2= -0.1423365847D+00 ANorm= 0.1173245633D+01 E2 = -0.1056981030D+01 EUMP2 = -0.34448629151933D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=7.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.16D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.40D-04 Max=8.16D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.09D-04 Max=2.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.46D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.50D-05 Max=2.82D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.35D-06 Max=5.74D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.56D-06 Max=2.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.46D-07 Max=7.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-07 Max=3.10D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-08 Max=7.63D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.12D-08 Max=2.28D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.43D-09 Max=7.05D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-09 Max=2.59D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.63D-10 Max=7.45D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.23D-10 Max=1.59D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.45D-11 Max=4.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.001780792 0.000000000 0.000724041 2 6 0.001978379 0.000000000 -0.000735696 3 6 0.000005916 0.000000000 -0.000879920 4 6 -0.005856257 0.000000000 -0.004225456 5 6 -0.000534509 0.000000000 0.001142037 6 6 -0.000248594 0.000000000 0.001778249 7 1 -0.000255846 0.000000000 -0.000906241 8 1 0.000431770 0.000000000 -0.000336409 9 6 0.003201513 0.000000000 0.004976995 10 8 0.000815517 0.000000000 -0.002512139 11 1 0.000012904 0.000000000 0.000639720 12 1 0.000258159 0.000000000 0.000509926 13 1 -0.000893857 0.000000000 0.000202822 14 1 -0.000695887 0.000000000 -0.000377929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856257 RMS 0.001627698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005039448 RMS 0.000849863 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= -9.85D-04 DEPred=-8.34D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 8.4853D-01 2.5643D-01 Trust test= 1.18D+00 RLast= 8.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02638 0.02638 0.02764 0.02820 0.02830 Eigenvalues --- 0.02833 0.02841 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.15317 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16318 0.21980 0.22000 0.23167 Eigenvalues --- 0.23263 0.25003 0.31886 0.33211 0.33240 Eigenvalues --- 0.33245 0.33252 0.33887 0.41702 0.50437 Eigenvalues --- 0.50687 0.56188 0.56574 0.56721 0.62533 Eigenvalues --- 1.01959 RFO step: Lambda=-9.98436218D-05 EMin= 2.63849525D-02 Quartic linear search produced a step of 0.02626. Iteration 1 RMS(Cart)= 0.00252328 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 2.47D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64711 -0.00087 0.00040 -0.00104 -0.00065 2.64646 R2 2.64207 -0.00120 0.00039 -0.00164 -0.00125 2.64081 R3 2.05278 0.00079 -0.00026 0.00217 0.00191 2.05469 R4 2.63239 -0.00111 0.00023 -0.00163 -0.00140 2.63099 R5 2.05213 0.00088 -0.00026 0.00243 0.00217 2.05430 R6 2.65109 -0.00118 0.00029 -0.00169 -0.00140 2.64969 R7 2.05289 0.00052 -0.00018 0.00137 0.00119 2.05408 R8 2.64817 -0.00115 0.00027 -0.00164 -0.00137 2.64681 R9 2.77997 0.00504 0.00107 0.01097 0.01205 2.79202 R10 2.63723 -0.00067 0.00028 -0.00076 -0.00047 2.63675 R11 2.05711 0.00054 -0.00019 0.00146 0.00126 2.05837 R12 2.05188 0.00091 -0.00027 0.00251 0.00224 2.05412 R13 2.32360 -0.00244 0.00003 -0.00239 -0.00235 2.32124 R14 2.09893 -0.00036 -0.00024 -0.00132 -0.00157 2.09737 A1 2.09665 0.00022 0.00009 0.00111 0.00120 2.09785 A2 2.09380 -0.00013 -0.00006 -0.00070 -0.00076 2.09304 A3 2.09273 -0.00009 -0.00004 -0.00041 -0.00044 2.09229 A4 2.09713 0.00004 -0.00003 0.00014 0.00011 2.09724 A5 2.09491 -0.00030 0.00006 -0.00181 -0.00175 2.09316 A6 2.09115 0.00026 -0.00003 0.00167 0.00164 2.09279 A7 2.09027 -0.00042 -0.00017 -0.00205 -0.00222 2.08804 A8 2.11932 0.00046 0.00066 0.00323 0.00388 2.12320 A9 2.07360 -0.00005 -0.00048 -0.00117 -0.00166 2.07194 A10 2.09531 0.00066 0.00032 0.00299 0.00331 2.09862 A11 2.09833 -0.00069 -0.00019 -0.00298 -0.00317 2.09516 A12 2.08955 0.00003 -0.00013 -0.00001 -0.00014 2.08941 A13 2.09496 -0.00037 -0.00019 -0.00168 -0.00186 2.09310 A14 2.08874 0.00027 -0.00023 0.00102 0.00078 2.08952 A15 2.09949 0.00011 0.00042 0.00066 0.00108 2.10057 A16 2.09205 -0.00013 -0.00003 -0.00051 -0.00054 2.09152 A17 2.09741 -0.00020 0.00007 -0.00139 -0.00131 2.09609 A18 2.09372 0.00033 -0.00004 0.00189 0.00185 2.09557 A19 2.16447 0.00118 -0.00080 0.00483 0.00403 2.16850 A20 2.01219 -0.00003 -0.00026 0.00057 0.00031 2.01250 A21 2.10652 -0.00115 0.00106 -0.00539 -0.00434 2.10219 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005039 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.009368 0.001800 NO RMS Displacement 0.002523 0.001200 NO Predicted change in Energy=-5.053629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076560 0.000000 -0.046512 2 6 0 -0.078631 0.000000 1.353932 3 6 0 1.124081 0.000000 2.055271 4 6 0 2.336960 0.000000 1.351733 5 6 0 2.340037 0.000000 -0.048893 6 6 0 1.132291 0.000000 -0.747634 7 1 0 1.131987 0.000000 -1.834628 8 1 0 3.287177 0.000000 -0.586831 9 6 0 3.618547 0.000000 2.086895 10 8 0 3.712910 0.000000 3.311614 11 1 0 4.529344 0.000000 1.452642 12 1 0 1.150686 0.000000 3.141918 13 1 0 -1.021550 0.000000 1.894919 14 1 0 -1.018115 0.000000 -0.590279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400446 0.000000 3 C 2.420543 1.392261 0.000000 4 C 2.789295 2.415592 1.402156 0.000000 5 C 2.416598 2.796046 2.430237 1.400629 0.000000 6 C 1.397459 2.425472 2.802916 2.420447 1.395309 7 H 2.158226 3.410646 3.889906 3.406590 2.155976 8 H 3.406857 3.885258 3.414628 2.158921 1.089244 9 C 4.266759 3.769132 2.494666 1.477473 2.489212 10 O 5.063308 4.267118 2.877574 2.394655 3.630122 11 H 4.843740 4.609032 3.458176 2.194705 2.654746 12 H 3.416462 2.169818 1.086973 2.147559 3.405265 13 H 2.159204 1.087089 2.151614 3.402152 3.883126 14 H 1.087294 2.159303 3.404106 3.876589 3.401512 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 2.160878 2.490350 0.000000 9 C 3.770413 4.643417 2.694182 0.000000 10 O 4.810102 5.757166 3.921622 1.228349 0.000000 11 H 4.047367 4.727386 2.387976 1.109878 2.030355 12 H 3.889595 4.976580 4.297460 2.683917 2.567837 13 H 3.409122 4.306650 4.972345 4.644066 4.941875 14 H 2.156156 2.484218 4.305294 5.354054 6.132484 11 12 13 14 11 H 0.000000 12 H 3.777431 0.000000 13 H 5.568486 2.504718 0.000000 14 H 5.911669 4.316595 2.485200 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 0.607000 -2.147079 0.000000 2 6 0 -0.729132 -1.727554 0.000000 3 6 0 -1.035963 -0.369524 0.000000 4 6 0 0.000000 0.575368 0.000000 5 6 0 1.336607 0.156748 0.000000 6 6 0 1.639446 -1.205301 0.000000 7 1 0 2.675947 -1.532750 0.000000 8 1 0 2.134668 0.898065 0.000000 9 6 0 -0.315348 2.018796 0.000000 10 8 0 -1.454877 2.477394 0.000000 11 1 0 0.563624 2.696467 0.000000 12 1 0 -2.064217 -0.017099 0.000000 13 1 0 -1.528830 -2.463928 0.000000 14 1 0 0.842168 -3.208637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2183590 1.5625460 1.2024834 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4138674881 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 6.76D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/200513/Gau-26911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000772 Ang= -0.09 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") 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(RHF) = -343.429509766 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0026 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10155352D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5219844905D-01 E2= -0.1423002828D+00 alpha-beta T2 = 0.2720037191D+00 E2= -0.7722427622D+00 beta-beta T2 = 0.5219844905D-01 E2= -0.1423002828D+00 ANorm= 0.1173201013D+01 E2 = -0.1056843328D+01 EUMP2 = -0.34448635309369D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.32D-03 Max=7.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-03 Max=2.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.09D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.35D-04 Max=8.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=2.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.42D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.49D-05 Max=2.82D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.32D-06 Max=5.62D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.55D-06 Max=2.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.39D-07 Max=7.20D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.28D-07 Max=3.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.91D-08 Max=7.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.10D-08 Max=2.26D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.35D-09 Max=6.95D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.33D-09 Max=2.60D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.60D-10 Max=7.27D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.19D-10 Max=1.51D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.38D-11 Max=4.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000588902 0.000000000 0.000289900 2 6 0.000417963 0.000000000 -0.000226454 3 6 0.000417861 0.000000000 -0.000414942 4 6 -0.001829950 0.000000000 -0.001422060 5 6 -0.000009512 0.000000000 0.000754259 6 6 -0.000141197 0.000000000 0.000553294 7 1 -0.000073471 0.000000000 -0.000077996 8 1 0.000016393 0.000000000 -0.000089514 9 6 0.000956002 0.000000000 0.001958978 10 8 -0.000171676 0.000000000 -0.001135584 11 1 0.000117392 0.000000000 -0.000195448 12 1 -0.000046365 0.000000000 0.000084487 13 1 -0.000148761 0.000000000 -0.000055048 14 1 -0.000093580 0.000000000 -0.000023871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958978 RMS 0.000566016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001145417 RMS 0.000278361 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= -6.16D-05 DEPred=-5.05D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9760D-02 Trust test= 1.22D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02638 0.02638 0.02764 0.02820 0.02830 Eigenvalues --- 0.02833 0.02841 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.15088 0.15956 0.16000 0.16000 Eigenvalues --- 0.16010 0.16545 0.21524 0.21999 0.22154 Eigenvalues --- 0.23873 0.24945 0.32378 0.33210 0.33238 Eigenvalues --- 0.33246 0.33255 0.34126 0.37191 0.50467 Eigenvalues --- 0.50906 0.56247 0.56603 0.56801 0.58265 Eigenvalues --- 0.98714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.45428057D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28362 -0.28362 Iteration 1 RMS(Cart)= 0.00075818 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.06D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64646 -0.00054 -0.00018 -0.00072 -0.00091 2.64555 R2 2.64081 -0.00053 -0.00036 -0.00058 -0.00093 2.63988 R3 2.05469 0.00009 0.00054 -0.00021 0.00034 2.05502 R4 2.63099 -0.00040 -0.00040 -0.00033 -0.00072 2.63027 R5 2.05430 0.00010 0.00061 -0.00023 0.00038 2.05468 R6 2.64969 -0.00063 -0.00040 -0.00082 -0.00122 2.64847 R7 2.05408 0.00008 0.00034 -0.00007 0.00026 2.05434 R8 2.64681 -0.00086 -0.00039 -0.00138 -0.00177 2.64504 R9 2.79202 0.00109 0.00342 0.00068 0.00410 2.79612 R10 2.63675 -0.00030 -0.00013 -0.00029 -0.00043 2.63633 R11 2.05837 0.00006 0.00036 -0.00018 0.00018 2.05856 R12 2.05412 0.00008 0.00064 -0.00034 0.00030 2.05442 R13 2.32124 -0.00115 -0.00067 -0.00086 -0.00153 2.31972 R14 2.09737 0.00021 -0.00044 0.00112 0.00068 2.09804 A1 2.09785 0.00006 0.00034 0.00021 0.00055 2.09840 A2 2.09304 -0.00006 -0.00021 -0.00028 -0.00050 2.09255 A3 2.09229 0.00000 -0.00013 0.00008 -0.00005 2.09224 A4 2.09724 -0.00009 0.00003 -0.00047 -0.00044 2.09680 A5 2.09316 -0.00008 -0.00050 -0.00037 -0.00087 2.09229 A6 2.09279 0.00017 0.00046 0.00084 0.00130 2.09409 A7 2.08804 -0.00009 -0.00063 -0.00004 -0.00067 2.08738 A8 2.12320 -0.00001 0.00110 -0.00068 0.00042 2.12362 A9 2.07194 0.00009 -0.00047 0.00072 0.00025 2.07219 A10 2.09862 0.00029 0.00094 0.00073 0.00167 2.10029 A11 2.09516 -0.00028 -0.00090 -0.00070 -0.00160 2.09356 A12 2.08941 -0.00001 -0.00004 -0.00003 -0.00007 2.08934 A13 2.09310 -0.00018 -0.00053 -0.00066 -0.00118 2.09191 A14 2.08952 0.00016 0.00022 0.00074 0.00096 2.09048 A15 2.10057 0.00002 0.00031 -0.00008 0.00023 2.10079 A16 2.09152 0.00001 -0.00015 0.00023 0.00008 2.09159 A17 2.09609 -0.00008 -0.00037 -0.00035 -0.00072 2.09537 A18 2.09557 0.00007 0.00052 0.00012 0.00064 2.09622 A19 2.16850 -0.00006 0.00114 -0.00148 -0.00034 2.16816 A20 2.01250 -0.00007 0.00009 -0.00081 -0.00072 2.01178 A21 2.10219 0.00013 -0.00123 0.00229 0.00106 2.10324 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-6.141004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075903 0.000000 -0.045990 2 6 0 -0.078279 0.000000 1.353974 3 6 0 1.124254 0.000000 2.054856 4 6 0 2.335954 0.000000 1.350569 5 6 0 2.340124 0.000000 -0.049118 6 6 0 1.132292 0.000000 -0.747260 7 1 0 1.130849 0.000000 -1.834409 8 1 0 3.287253 0.000000 -0.587272 9 6 0 3.618896 0.000000 2.087725 10 8 0 3.711911 0.000000 3.311736 11 1 0 4.529982 0.000000 1.453260 12 1 0 1.151556 0.000000 3.141625 13 1 0 -1.021961 0.000000 1.894036 14 1 0 -1.017763 0.000000 -0.589585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399965 0.000000 3 C 2.419490 1.391878 0.000000 4 C 2.787011 2.414236 1.401512 0.000000 5 C 2.416029 2.795951 2.430030 1.399694 0.000000 6 C 1.396966 2.425008 2.802127 2.418613 1.395084 7 H 2.157474 3.409952 3.889271 3.405344 2.156295 8 H 3.406436 3.885260 3.414587 2.158750 1.089341 9 C 4.266647 3.769283 2.494859 1.479641 2.490252 10 O 5.061805 4.265956 2.876755 2.395712 3.630034 11 H 4.843751 4.609331 3.458453 2.196430 2.655677 12 H 3.415779 2.169837 1.087112 2.147250 3.404929 13 H 2.158408 1.087292 2.152232 3.401610 3.883229 14 H 1.087472 2.158715 3.403132 3.874483 3.401104 6 7 8 9 10 6 C 0.000000 7 H 1.087150 0.000000 8 H 2.160892 2.491070 0.000000 9 C 3.770986 4.644730 2.695477 0.000000 10 O 4.809354 5.757143 3.922066 1.227541 0.000000 11 H 4.048034 4.728940 2.389173 1.110235 2.030560 12 H 3.888933 4.976077 4.297195 2.682997 2.566000 13 H 3.408409 4.305333 4.972546 4.644898 4.941601 14 H 2.155829 2.483167 4.305017 5.354120 6.131079 11 12 13 14 11 H 0.000000 12 H 3.776816 0.000000 13 H 5.569412 2.506124 0.000000 14 H 5.911911 4.316002 2.483625 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 0.609869 -2.145343 0.000000 2 6 0 -0.726507 -1.728207 0.000000 3 6 0 -1.034942 -0.370934 0.000000 4 6 0 0.000000 0.574122 0.000000 5 6 0 1.336650 0.158780 0.000000 6 6 0 1.640882 -1.202727 0.000000 7 1 0 2.677667 -1.529794 0.000000 8 1 0 2.133830 0.901188 0.000000 9 6 0 -0.318953 2.018978 0.000000 10 8 0 -1.458881 2.474412 0.000000 11 1 0 0.559316 2.698144 0.000000 12 1 0 -2.063618 -0.019310 0.000000 13 1 0 -1.524475 -2.466754 0.000000 14 1 0 0.846333 -3.206795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2194024 1.5630251 1.2028226 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4617003951 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 6.75D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/200513/Gau-26911.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000770 Ang= -0.09 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") 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(RHF) = -343.429641132 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10166973D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 9 to 9 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 10 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 11 to 11 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 12 to 12 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 13 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 14 to 14 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 7: I= 15 to 15 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 8: I= 16 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 9: I= 17 to 17 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 10: I= 18 to 18 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 11: I= 19 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 12: I= 20 to 20 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 13: I= 21 to 21 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 14: I= 22 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 15: I= 23 to 23 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 16: I= 24 to 24 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 17: I= 25 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 18: I= 26 to 26 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 19: I= 27 to 27 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 20: I= 28 to 28 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5217668935D-01 E2= -0.1422834859D+00 alpha-beta T2 = 0.2718896258D+00 E2= -0.7721515944D+00 beta-beta T2 = 0.5217668935D-01 E2= -0.1422834859D+00 ANorm= 0.1173133839D+01 E2 = -0.1056718566D+01 EUMP2 = -0.34448635969820D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=7.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-03 Max=2.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.06D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.33D-04 Max=7.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.40D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.48D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.30D-06 Max=5.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.54D-06 Max=2.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.35D-07 Max=7.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.85D-08 Max=7.83D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-08 Max=2.25D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.31D-09 Max=7.00D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.33D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.59D-10 Max=7.17D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.17D-10 Max=1.47D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.34D-11 Max=4.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000040428 0.000000000 -0.000004682 2 6 -0.000059902 0.000000000 -0.000000165 3 6 0.000191934 0.000000000 -0.000018051 4 6 -0.000096629 0.000000000 -0.000158874 5 6 0.000039144 0.000000000 0.000193511 6 6 -0.000066772 0.000000000 -0.000020734 7 1 0.000000408 0.000000000 0.000018733 8 1 -0.000030669 0.000000000 -0.000014786 9 6 0.000006982 0.000000000 0.000310810 10 8 -0.000031403 0.000000000 -0.000212002 11 1 -0.000003273 0.000000000 -0.000061150 12 1 -0.000041581 0.000000000 -0.000018351 13 1 0.000029839 0.000000000 -0.000017051 14 1 0.000021495 0.000000000 0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310810 RMS 0.000080536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213772 RMS 0.000040960 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= -6.60D-06 DEPred=-6.14D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-03 DXNew= 8.4853D-01 1.9281D-02 Trust test= 1.08D+00 RLast= 6.43D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02638 0.02638 0.02764 0.02820 0.02830 Eigenvalues --- 0.02833 0.02841 0.02850 0.02851 0.02853 Eigenvalues --- 0.02856 0.15097 0.15698 0.16000 0.16003 Eigenvalues --- 0.16018 0.16505 0.21498 0.22012 0.22177 Eigenvalues --- 0.24123 0.24936 0.32245 0.33208 0.33244 Eigenvalues --- 0.33246 0.33264 0.34139 0.37179 0.50453 Eigenvalues --- 0.51051 0.53864 0.56261 0.56771 0.57897 Eigenvalues --- 0.96221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.51876036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15076 -0.18564 0.03488 Iteration 1 RMS(Cart)= 0.00011607 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.56D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 -0.00003 -0.00011 0.00006 -0.00005 2.64550 R2 2.63988 -0.00007 -0.00010 -0.00005 -0.00014 2.63974 R3 2.05502 -0.00002 -0.00002 -0.00004 -0.00005 2.05497 R4 2.63027 0.00002 -0.00006 0.00010 0.00004 2.63030 R5 2.05468 -0.00003 -0.00002 -0.00008 -0.00010 2.05458 R6 2.64847 -0.00012 -0.00013 -0.00012 -0.00026 2.64821 R7 2.05434 -0.00002 0.00000 -0.00006 -0.00006 2.05429 R8 2.64504 -0.00015 -0.00022 -0.00011 -0.00033 2.64471 R9 2.79612 -0.00001 0.00020 -0.00006 0.00013 2.79625 R10 2.63633 0.00002 -0.00005 0.00009 0.00004 2.63636 R11 2.05856 -0.00002 -0.00002 -0.00004 -0.00006 2.05850 R12 2.05442 -0.00002 -0.00003 -0.00001 -0.00004 2.05437 R13 2.31972 -0.00021 -0.00015 -0.00013 -0.00028 2.31944 R14 2.09804 0.00003 0.00016 -0.00004 0.00012 2.09816 A1 2.09840 -0.00001 0.00004 -0.00003 0.00001 2.09841 A2 2.09255 0.00001 -0.00005 0.00010 0.00005 2.09260 A3 2.09224 0.00000 0.00001 -0.00007 -0.00006 2.09218 A4 2.09680 -0.00002 -0.00007 0.00003 -0.00004 2.09676 A5 2.09229 0.00001 -0.00007 0.00007 0.00000 2.09229 A6 2.09409 0.00001 0.00014 -0.00009 0.00005 2.09414 A7 2.08738 0.00000 -0.00002 0.00000 -0.00003 2.08735 A8 2.12362 -0.00004 -0.00007 -0.00019 -0.00027 2.12335 A9 2.07219 0.00004 0.00009 0.00020 0.00029 2.07248 A10 2.10029 0.00002 0.00014 -0.00004 0.00009 2.10038 A11 2.09356 -0.00004 -0.00013 -0.00006 -0.00019 2.09337 A12 2.08934 0.00002 -0.00001 0.00011 0.00010 2.08944 A13 2.09191 0.00001 -0.00011 0.00013 0.00002 2.09193 A14 2.09048 0.00002 0.00012 0.00008 0.00020 2.09068 A15 2.10079 -0.00004 0.00000 -0.00021 -0.00022 2.10058 A16 2.09159 -0.00001 0.00003 -0.00009 -0.00006 2.09154 A17 2.09537 0.00001 -0.00006 0.00007 0.00001 2.09538 A18 2.09622 0.00001 0.00003 0.00001 0.00005 2.09626 A19 2.16816 0.00001 -0.00019 0.00030 0.00011 2.16827 A20 2.01178 -0.00006 -0.00012 -0.00031 -0.00043 2.01135 A21 2.10324 0.00005 0.00031 0.00001 0.00032 2.10357 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.208826D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,6) 1.397 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4015 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3997 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4796 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R13 R(9,10) 1.2275 -DE/DX = -0.0002 ! ! R14 R(9,11) 1.1102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2293 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8942 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.8765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.138 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8794 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.9825 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5979 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.6743 -DE/DX = 0.0 ! ! A9 A(4,3,12) 118.7277 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3375 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9523 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.7102 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8577 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.7757 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3665 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8395 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.056 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.1045 -DE/DX = 0.0 ! ! A19 A(4,9,10) 124.2266 -DE/DX = 0.0 ! ! A20 A(4,9,11) 115.2664 -DE/DX = -0.0001 ! ! A21 A(10,9,11) 120.507 -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(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,11) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075903 0.000000 -0.045990 2 6 0 -0.078279 0.000000 1.353974 3 6 0 1.124254 0.000000 2.054856 4 6 0 2.335954 0.000000 1.350569 5 6 0 2.340124 0.000000 -0.049118 6 6 0 1.132292 0.000000 -0.747260 7 1 0 1.130849 0.000000 -1.834409 8 1 0 3.287253 0.000000 -0.587272 9 6 0 3.618896 0.000000 2.087725 10 8 0 3.711911 0.000000 3.311736 11 1 0 4.529982 0.000000 1.453260 12 1 0 1.151556 0.000000 3.141625 13 1 0 -1.021961 0.000000 1.894036 14 1 0 -1.017763 0.000000 -0.589585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399965 0.000000 3 C 2.419490 1.391878 0.000000 4 C 2.787011 2.414236 1.401512 0.000000 5 C 2.416029 2.795951 2.430030 1.399694 0.000000 6 C 1.396966 2.425008 2.802127 2.418613 1.395084 7 H 2.157474 3.409952 3.889271 3.405344 2.156295 8 H 3.406436 3.885260 3.414587 2.158750 1.089341 9 C 4.266647 3.769283 2.494859 1.479641 2.490252 10 O 5.061805 4.265956 2.876755 2.395712 3.630034 11 H 4.843751 4.609331 3.458453 2.196430 2.655677 12 H 3.415779 2.169837 1.087112 2.147250 3.404929 13 H 2.158408 1.087292 2.152232 3.401610 3.883229 14 H 1.087472 2.158715 3.403132 3.874483 3.401104 6 7 8 9 10 6 C 0.000000 7 H 1.087150 0.000000 8 H 2.160892 2.491070 0.000000 9 C 3.770986 4.644730 2.695477 0.000000 10 O 4.809354 5.757143 3.922066 1.227541 0.000000 11 H 4.048034 4.728940 2.389173 1.110235 2.030560 12 H 3.888933 4.976077 4.297195 2.682997 2.566000 13 H 3.408409 4.305333 4.972546 4.644898 4.941601 14 H 2.155829 2.483167 4.305017 5.354120 6.131079 11 12 13 14 11 H 0.000000 12 H 3.776816 0.000000 13 H 5.569412 2.506124 0.000000 14 H 5.911911 4.316002 2.483625 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 0.609869 -2.145343 0.000000 2 6 0 -0.726507 -1.728207 0.000000 3 6 0 -1.034942 -0.370934 0.000000 4 6 0 0.000000 0.574122 0.000000 5 6 0 1.336650 0.158780 0.000000 6 6 0 1.640882 -1.202727 0.000000 7 1 0 2.677667 -1.529794 0.000000 8 1 0 2.133830 0.901188 0.000000 9 6 0 -0.318953 2.018978 0.000000 10 8 0 -1.458881 2.474412 0.000000 11 1 0 0.559316 2.698144 0.000000 12 1 0 -2.063618 -0.019310 0.000000 13 1 0 -1.524475 -2.466754 0.000000 14 1 0 0.846333 -3.206795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2194024 1.5630251 1.2028226 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56157 -11.33801 -11.26147 -11.25856 -11.25397 Alpha occ. eigenvalues -- -11.25162 -11.25155 -11.24944 -1.37686 -1.16640 Alpha occ. eigenvalues -- -1.04572 -1.02874 -0.89000 -0.84179 -0.78779 Alpha occ. eigenvalues -- -0.71458 -0.67274 -0.64700 -0.61466 -0.60709 Alpha occ. eigenvalues -- -0.60015 -0.54537 -0.52517 -0.50600 -0.49331 Alpha occ. eigenvalues -- -0.42407 -0.34973 -0.34602 Alpha virt. eigenvalues -- 0.07807 0.12968 0.21426 0.22850 0.25602 Alpha virt. eigenvalues -- 0.29486 0.30130 0.32480 0.32754 0.36369 Alpha virt. eigenvalues -- 0.41438 0.43754 0.46727 0.49080 0.50620 Alpha virt. eigenvalues -- 0.56264 0.69195 0.72545 0.72777 0.74965 Alpha virt. eigenvalues -- 0.75303 0.76403 0.76470 0.80696 0.81371 Alpha virt. eigenvalues -- 0.82360 0.82643 0.85658 0.86042 0.89383 Alpha virt. eigenvalues -- 0.93307 0.95896 1.00395 1.04744 1.07281 Alpha virt. eigenvalues -- 1.08135 1.09926 1.10141 1.11952 1.13284 Alpha virt. eigenvalues -- 1.17677 1.18782 1.20370 1.23438 1.29389 Alpha virt. eigenvalues -- 1.30039 1.30276 1.36526 1.39288 1.42588 Alpha virt. eigenvalues -- 1.49304 1.50385 1.56416 1.57746 1.68216 Alpha virt. eigenvalues -- 1.69163 1.69790 1.72865 1.75452 1.77227 Alpha virt. eigenvalues -- 1.81707 1.84321 2.00069 2.05130 2.05319 Alpha virt. eigenvalues -- 2.09676 2.13718 2.16363 2.21894 2.28299 Alpha virt. eigenvalues -- 2.28362 2.32491 2.35302 2.37084 2.44702 Alpha virt. eigenvalues -- 2.45312 2.45844 2.51680 2.60105 2.61711 Alpha virt. eigenvalues -- 2.62771 2.68170 2.68714 2.85772 2.90831 Alpha virt. eigenvalues -- 2.91603 2.94477 3.00301 3.06390 3.07887 Alpha virt. eigenvalues -- 3.08403 3.18330 3.27062 3.33438 3.49508 Alpha virt. eigenvalues -- 3.77957 4.31078 4.49291 4.51550 4.52835 Alpha virt. eigenvalues -- 4.62315 4.73563 4.81037 5.11557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881767 0.537495 -0.042394 -0.028610 -0.045698 0.551103 2 C 0.537495 4.929517 0.529950 -0.043889 -0.032102 -0.042574 3 C -0.042394 0.529950 4.905665 0.526292 -0.046180 -0.031213 4 C -0.028610 -0.043889 0.526292 5.120788 0.520392 -0.040628 5 C -0.045698 -0.032102 -0.046180 0.520392 4.927779 0.539640 6 C 0.551103 -0.042574 -0.031213 -0.040628 0.539640 4.902794 7 H -0.028631 0.002309 0.000184 0.001683 -0.028589 0.382429 8 H 0.002223 0.000108 0.002497 -0.034419 0.376920 -0.025295 9 C -0.000134 0.002944 -0.030446 0.302372 -0.026656 0.002302 10 O -0.000006 0.000645 0.004541 -0.081281 0.002032 -0.000057 11 H -0.000033 0.000059 0.004683 -0.113844 0.007364 0.000102 12 H 0.002035 -0.026824 0.374688 -0.026734 0.002794 0.000039 13 H -0.029742 0.382809 -0.028561 0.002021 0.000245 0.002294 14 H 0.381321 -0.029159 0.002197 0.000224 0.002469 -0.029189 7 8 9 10 11 12 1 C -0.028631 0.002223 -0.000134 -0.000006 -0.000033 0.002035 2 C 0.002309 0.000108 0.002944 0.000645 0.000059 -0.026824 3 C 0.000184 0.002497 -0.030446 0.004541 0.004683 0.374688 4 C 0.001683 -0.034419 0.302372 -0.081281 -0.113844 -0.026734 5 C -0.028589 0.376920 -0.026656 0.002032 0.007364 0.002794 6 C 0.382429 -0.025295 0.002302 -0.000057 0.000102 0.000039 7 H 0.461885 -0.001206 -0.000064 0.000000 0.000001 0.000008 8 H -0.001206 0.458786 -0.000805 0.000030 0.003438 -0.000092 9 C -0.000064 -0.000805 4.463178 0.550361 0.406889 -0.003183 10 O 0.000000 0.000030 0.550361 8.085782 -0.044638 0.007657 11 H 0.000001 0.003438 0.406889 -0.044638 0.572331 0.000241 12 H 0.000008 -0.000092 -0.003183 0.007657 0.000241 0.418523 13 H -0.000097 0.000009 -0.000070 0.000001 0.000002 -0.000991 14 H -0.001331 -0.000098 0.000004 0.000000 0.000000 -0.000084 13 14 1 C -0.029742 0.381321 2 C 0.382809 -0.029159 3 C -0.028561 0.002197 4 C 0.002021 0.000224 5 C 0.000245 0.002469 6 C 0.002294 -0.029189 7 H -0.000097 -0.001331 8 H 0.000009 -0.000098 9 C -0.000070 0.000004 10 O 0.000001 0.000000 11 H 0.000002 0.000000 12 H -0.000991 -0.000084 13 H 0.460331 -0.001329 14 H -0.001329 0.460539 Mulliken charges: 1 1 C -0.180697 2 C -0.211287 3 C -0.171902 4 C -0.104365 5 C -0.200410 6 C -0.211746 7 H 0.211419 8 H 0.217905 9 C 0.333307 10 O -0.525070 11 H 0.163407 12 H 0.251923 13 H 0.213077 14 H 0.214438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033741 2 C 0.001789 3 C 0.080022 4 C -0.104365 5 C 0.017494 6 C -0.000326 9 C 0.496715 10 O -0.525070 Electronic spatial extent (au): = 937.1137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7423 Y= -2.5190 Z= 0.0000 Tot= 3.7237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8198 YY= -46.7172 ZZ= -49.3758 XY= 7.5164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1512 YY= 0.2537 ZZ= -2.4049 XY= 7.5164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2531 YYY= -22.4704 ZZZ= 0.0000 XYY= 20.2480 XXY= -11.8993 XXZ= 0.0000 XZZ= -3.5665 YZZ= 7.5761 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.3477 YYYY= -776.7660 ZZZZ= -50.4655 XXXY= 105.1029 XXXZ= 0.0000 YYYX= 139.1231 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -210.1744 XXZZ= -80.3542 YYZZ= -144.2226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.5166 N-N= 3.204617003951D+02 E-N=-1.443121455178D+03 KE= 3.425574858811D+02 Symmetry A' KE= 3.330852265126D+02 Symmetry A" KE= 9.472259368497D+00 B after Tr= -0.005552 0.000000 -0.015605 Rot= 1.000000 0.000000 0.000513 0.000000 Ang= 0.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 C,4,B8,5,A7,6,D6,0 O,9,B9,4,A8,5,D7,0 H,9,B10,4,A9,5,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=1.39996548 B2=1.39187756 B3=1.40151211 B4=1.39969386 B5=1.39696645 B6=1.08715019 B7=1.08934073 B8=1.47964142 B9=1.22754101 B10=1.11023543 B11=1.08711229 B12=1.08729163 B13=1.08747217 A1=120.13802266 A2=119.5979236 A3=120.33750076 A4=120.22930287 A5=120.05598827 A6=120.36654587 A7=119.71020288 A8=124.22655825 A9=115.2663923 A10=118.727735 A11=119.87944482 A12=119.89418596 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=0. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\C7H6O1\ZDANOVSKAIA\16-Jan-2 018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Benzaldehyde\\0,1\C ,-0.0771136881,0.,-0.044155323\C,-0.0794897249,0.,1.3558081383\C,1.123 0438134,0.,2.056690612\C,2.334743584,0.,1.3524038408\C,2.3389134115,0. ,-0.0472838036\C,1.1310816117,0.,-0.7454251497\H,1.1296382043,0.,-1.83 25743823\H,3.2860424713,0.,-0.585437849\C,3.6176858157,0.,2.0895591507 \O,3.7107008563,0.,3.3135710512\H,4.5287714093,0.,1.4550942193\H,1.150 3455165,0.,3.1434600204\H,-1.023171647,0.,1.8958706479\H,-1.0189735387 ,0.,-0.5877505185\\Version=EM64L-G09RevD.01\State=1-A'\HF=-343.4296411 \MP2=-344.4863597\RMSD=3.152e-09\RMSF=8.054e-05\Dipole=-0.5618884,0.,- 1.0797951\PG=CS [SG(C7H6O1)]\\@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 35 minutes 52.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 13:40:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200513/Gau-26911.chk" ------------ Benzaldehyde ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0759031822,0.,-0.045989925 C,0,-0.078279219,0.,1.3539735363 C,0,1.1242543193,0.,2.05485601 C,0,2.33595409,0.,1.3505692388 C,0,2.3401239174,0.,-0.0491184056 C,0,1.1322921177,0.,-0.7472597516 H,0,1.1308487103,0.,-1.8344089843 H,0,3.2872529772,0.,-0.587272451 C,0,3.6188963217,0.,2.0877245487 O,0,3.7119113623,0.,3.3117364492 H,0,4.5299819153,0.,1.4532596174 H,0,1.1515560224,0.,3.1416254184 H,0,-1.0219611411,0.,1.894036046 H,0,-1.0177630327,0.,-0.5895851204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.397 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3919 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4015 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3997 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4796 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.2275 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1102 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2293 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.8942 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.8765 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.138 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.8794 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.9825 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5979 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.6743 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 118.7277 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3375 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.9523 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.7102 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8577 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.7757 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.3665 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8395 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.056 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.1045 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 124.2266 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 115.2664 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 120.507 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(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,9) 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(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 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 -0.075903 0.000000 -0.045990 2 6 0 -0.078279 0.000000 1.353974 3 6 0 1.124254 0.000000 2.054856 4 6 0 2.335954 0.000000 1.350569 5 6 0 2.340124 0.000000 -0.049118 6 6 0 1.132292 0.000000 -0.747260 7 1 0 1.130849 0.000000 -1.834409 8 1 0 3.287253 0.000000 -0.587272 9 6 0 3.618896 0.000000 2.087725 10 8 0 3.711911 0.000000 3.311736 11 1 0 4.529982 0.000000 1.453260 12 1 0 1.151556 0.000000 3.141625 13 1 0 -1.021961 0.000000 1.894036 14 1 0 -1.017763 0.000000 -0.589585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399965 0.000000 3 C 2.419490 1.391878 0.000000 4 C 2.787011 2.414236 1.401512 0.000000 5 C 2.416029 2.795951 2.430030 1.399694 0.000000 6 C 1.396966 2.425008 2.802127 2.418613 1.395084 7 H 2.157474 3.409952 3.889271 3.405344 2.156295 8 H 3.406436 3.885260 3.414587 2.158750 1.089341 9 C 4.266647 3.769283 2.494859 1.479641 2.490252 10 O 5.061805 4.265956 2.876755 2.395712 3.630034 11 H 4.843751 4.609331 3.458453 2.196430 2.655677 12 H 3.415779 2.169837 1.087112 2.147250 3.404929 13 H 2.158408 1.087292 2.152232 3.401610 3.883229 14 H 1.087472 2.158715 3.403132 3.874483 3.401104 6 7 8 9 10 6 C 0.000000 7 H 1.087150 0.000000 8 H 2.160892 2.491070 0.000000 9 C 3.770986 4.644730 2.695477 0.000000 10 O 4.809354 5.757143 3.922066 1.227541 0.000000 11 H 4.048034 4.728940 2.389173 1.110235 2.030560 12 H 3.888933 4.976077 4.297195 2.682997 2.566000 13 H 3.408409 4.305333 4.972546 4.644898 4.941601 14 H 2.155829 2.483167 4.305017 5.354120 6.131079 11 12 13 14 11 H 0.000000 12 H 3.776816 0.000000 13 H 5.569412 2.506124 0.000000 14 H 5.911911 4.316002 2.483625 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 0.609869 -2.145343 0.000000 2 6 0 -0.726507 -1.728207 0.000000 3 6 0 -1.034942 -0.370934 0.000000 4 6 0 0.000000 0.574122 0.000000 5 6 0 1.336650 0.158780 0.000000 6 6 0 1.640882 -1.202727 0.000000 7 1 0 2.677667 -1.529794 0.000000 8 1 0 2.133830 0.901188 0.000000 9 6 0 -0.318953 2.018978 0.000000 10 8 0 -1.458881 2.474412 0.000000 11 1 0 0.559316 2.698144 0.000000 12 1 0 -2.063618 -0.019310 0.000000 13 1 0 -1.524475 -2.466754 0.000000 14 1 0 0.846333 -3.206795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2194024 1.5630251 1.2028226 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4617003951 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 132 RedAO= T EigKep= 6.75D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/200513/Gau-26911.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') 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(RHF) = -343.429641132 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 8 NFV= 0 NROrb= 124 NOA= 20 NOB= 20 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10166973D+02 Disk-based method using ON**2 memory for 20 occupieds at a time. Permanent disk used for amplitudes= 10504312 words. Estimated scratch disk usage= 89775808 words. Actual scratch disk usage= 81937088 words. GetIJB would need an additional 94826525 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 9 to 28 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5217668953D-01 E2= -0.1422834862D+00 alpha-beta T2 = 0.2718896259D+00 E2= -0.7721515943D+00 beta-beta T2 = 0.5217668953D-01 E2= -0.1422834862D+00 ANorm= 0.1173133839D+01 E2 = -0.1056718567D+01 EUMP2 = -0.34448635969857D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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= 45. 42 vectors produced by pass 0 Test12= 6.47D-15 2.22D-09 XBig12= 3.47D+01 3.47D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.22D-09 XBig12= 1.61D+00 2.56D-01. 42 vectors produced by pass 2 Test12= 6.47D-15 2.22D-09 XBig12= 3.55D-02 5.06D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.22D-09 XBig12= 4.22D-04 4.90D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.22D-09 XBig12= 2.53D-06 2.68D-04. 42 vectors produced by pass 5 Test12= 6.47D-15 2.22D-09 XBig12= 1.20D-08 1.24D-05. 39 vectors produced by pass 6 Test12= 6.47D-15 2.22D-09 XBig12= 5.30D-11 1.08D-06. 7 vectors produced by pass 7 Test12= 6.47D-15 2.22D-09 XBig12= 3.00D-13 7.99D-08. 3 vectors produced by pass 8 Test12= 6.47D-15 2.22D-09 XBig12= 1.64D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 301 with 45 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 16959488 In DefCFB: NBatch= 1 ICI= 28 ICA=104 LFMax= 18 Large arrays: LIAPS= 202954752 LIARS= 40360320 words. Semi-Direct transformation. ModeAB= 4 MOrb= 28 LenV= 33026876 LASXX= 27273351 LTotXX= 27273351 LenRXX= 55216483 LTotAB= 27943132 MaxLAS= 32088672 LenRXY= 0 NonZer= 82489834 LenScr= 125267456 LnRSAI= 32088672 LnScr1= 49676288 LExtra= 0 Total= 262248899 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 1485242 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 28. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5217668953D-01 E2= -0.1422834862D+00 alpha-beta T2 = 0.2718896259D+00 E2= -0.7721515943D+00 beta-beta T2 = 0.5217668953D-01 E2= -0.1422834862D+00 ANorm= 0.1659061786D+01 E2 = -0.1056718567D+01 EUMP2 = -0.34448635969857D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.31D-03 Max=7.43D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.83D-03 Max=2.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.06D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.33D-04 Max=7.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.40D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.48D-05 Max=2.81D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.30D-06 Max=5.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.54D-06 Max=2.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.35D-07 Max=7.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.25D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.85D-08 Max=7.83D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.08D-08 Max=2.25D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.31D-09 Max=7.00D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.33D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.59D-10 Max=7.17D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.17D-10 Max=1.47D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.34D-11 Max=4.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. 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. Would need an additional 44684128 words for in-memory AO integral storage. DD1Dir will call FoFJK 20 times, MxPair= 42 NAB= 406 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 42 IRICut= 52 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 42 NMatS0= 0 NMatT0= 21 NMatD0= 42 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 9.19% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56157 -11.33801 -11.26147 -11.25856 -11.25397 Alpha occ. eigenvalues -- -11.25162 -11.25155 -11.24944 -1.37686 -1.16640 Alpha occ. eigenvalues -- -1.04572 -1.02874 -0.89000 -0.84179 -0.78779 Alpha occ. eigenvalues -- -0.71458 -0.67274 -0.64700 -0.61466 -0.60709 Alpha occ. eigenvalues -- -0.60015 -0.54537 -0.52517 -0.50600 -0.49331 Alpha occ. eigenvalues -- -0.42407 -0.34973 -0.34602 Alpha virt. eigenvalues -- 0.07807 0.12968 0.21426 0.22850 0.25602 Alpha virt. eigenvalues -- 0.29486 0.30130 0.32480 0.32754 0.36369 Alpha virt. eigenvalues -- 0.41438 0.43754 0.46727 0.49080 0.50620 Alpha virt. eigenvalues -- 0.56264 0.69195 0.72545 0.72777 0.74965 Alpha virt. eigenvalues -- 0.75303 0.76403 0.76470 0.80696 0.81371 Alpha virt. eigenvalues -- 0.82360 0.82643 0.85658 0.86042 0.89383 Alpha virt. eigenvalues -- 0.93307 0.95896 1.00395 1.04744 1.07281 Alpha virt. eigenvalues -- 1.08135 1.09926 1.10141 1.11952 1.13284 Alpha virt. eigenvalues -- 1.17677 1.18782 1.20370 1.23438 1.29389 Alpha virt. eigenvalues -- 1.30039 1.30276 1.36526 1.39288 1.42588 Alpha virt. eigenvalues -- 1.49304 1.50385 1.56416 1.57746 1.68216 Alpha virt. eigenvalues -- 1.69163 1.69790 1.72865 1.75452 1.77227 Alpha virt. eigenvalues -- 1.81707 1.84321 2.00069 2.05130 2.05319 Alpha virt. eigenvalues -- 2.09676 2.13718 2.16363 2.21894 2.28299 Alpha virt. eigenvalues -- 2.28362 2.32491 2.35302 2.37084 2.44702 Alpha virt. eigenvalues -- 2.45312 2.45844 2.51680 2.60105 2.61711 Alpha virt. eigenvalues -- 2.62771 2.68170 2.68714 2.85772 2.90831 Alpha virt. eigenvalues -- 2.91603 2.94477 3.00301 3.06390 3.07887 Alpha virt. eigenvalues -- 3.08403 3.18330 3.27062 3.33438 3.49508 Alpha virt. eigenvalues -- 3.77957 4.31078 4.49291 4.51550 4.52835 Alpha virt. eigenvalues -- 4.62315 4.73563 4.81037 5.11557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881767 0.537495 -0.042394 -0.028610 -0.045698 0.551103 2 C 0.537495 4.929517 0.529950 -0.043889 -0.032102 -0.042574 3 C -0.042394 0.529950 4.905665 0.526292 -0.046180 -0.031213 4 C -0.028610 -0.043889 0.526292 5.120788 0.520392 -0.040628 5 C -0.045698 -0.032102 -0.046180 0.520392 4.927779 0.539640 6 C 0.551103 -0.042574 -0.031213 -0.040628 0.539640 4.902794 7 H -0.028631 0.002309 0.000184 0.001683 -0.028589 0.382429 8 H 0.002223 0.000108 0.002497 -0.034419 0.376920 -0.025295 9 C -0.000134 0.002944 -0.030446 0.302372 -0.026656 0.002302 10 O -0.000006 0.000645 0.004541 -0.081281 0.002032 -0.000057 11 H -0.000033 0.000059 0.004683 -0.113844 0.007364 0.000102 12 H 0.002035 -0.026824 0.374688 -0.026734 0.002794 0.000039 13 H -0.029742 0.382809 -0.028561 0.002021 0.000245 0.002294 14 H 0.381321 -0.029159 0.002197 0.000224 0.002469 -0.029189 7 8 9 10 11 12 1 C -0.028631 0.002223 -0.000134 -0.000006 -0.000033 0.002035 2 C 0.002309 0.000108 0.002944 0.000645 0.000059 -0.026824 3 C 0.000184 0.002497 -0.030446 0.004541 0.004683 0.374688 4 C 0.001683 -0.034419 0.302372 -0.081281 -0.113844 -0.026734 5 C -0.028589 0.376920 -0.026656 0.002032 0.007364 0.002794 6 C 0.382429 -0.025295 0.002302 -0.000057 0.000102 0.000039 7 H 0.461885 -0.001206 -0.000064 0.000000 0.000001 0.000008 8 H -0.001206 0.458786 -0.000805 0.000030 0.003438 -0.000092 9 C -0.000064 -0.000805 4.463178 0.550361 0.406889 -0.003183 10 O 0.000000 0.000030 0.550361 8.085782 -0.044638 0.007657 11 H 0.000001 0.003438 0.406889 -0.044638 0.572331 0.000241 12 H 0.000008 -0.000092 -0.003183 0.007657 0.000241 0.418523 13 H -0.000097 0.000009 -0.000070 0.000001 0.000002 -0.000991 14 H -0.001331 -0.000098 0.000004 0.000000 0.000000 -0.000084 13 14 1 C -0.029742 0.381321 2 C 0.382809 -0.029159 3 C -0.028561 0.002197 4 C 0.002021 0.000224 5 C 0.000245 0.002469 6 C 0.002294 -0.029189 7 H -0.000097 -0.001331 8 H 0.000009 -0.000098 9 C -0.000070 0.000004 10 O 0.000001 0.000000 11 H 0.000002 0.000000 12 H -0.000991 -0.000084 13 H 0.460331 -0.001329 14 H -0.001329 0.460539 Mulliken charges: 1 1 C -0.180697 2 C -0.211288 3 C -0.171902 4 C -0.104365 5 C -0.200410 6 C -0.211746 7 H 0.211419 8 H 0.217905 9 C 0.333308 10 O -0.525070 11 H 0.163407 12 H 0.251923 13 H 0.213077 14 H 0.214438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033741 2 C 0.001789 3 C 0.080022 4 C -0.104365 5 C 0.017494 6 C -0.000326 9 C 0.496715 10 O -0.525070 APT charges: 1 1 C -0.014507 2 C -0.033490 3 C -0.036795 4 C -0.255366 5 C -0.023140 6 C -0.034061 7 H 0.035515 8 H 0.043886 9 C 0.807677 10 O -0.568830 11 H -0.071433 12 H 0.076558 13 H 0.034827 14 H 0.039160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024653 2 C 0.001337 3 C 0.039763 4 C -0.255366 5 C 0.020746 6 C 0.001453 9 C 0.736245 10 O -0.568830 Electronic spatial extent (au): = 937.1137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7423 Y= -2.5190 Z= 0.0000 Tot= 3.7237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8198 YY= -46.7172 ZZ= -49.3758 XY= 7.5164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1512 YY= 0.2537 ZZ= -2.4049 XY= 7.5164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2531 YYY= -22.4704 ZZZ= 0.0000 XYY= 20.2480 XXY= -11.8993 XXZ= 0.0000 XZZ= -3.5665 YZZ= 7.5761 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.3477 YYYY= -776.7660 ZZZZ= -50.4655 XXXY= 105.1029 XXXZ= 0.0000 YYYX= 139.1231 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -210.1744 XXZZ= -80.3542 YYZZ= -144.2226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 30.5166 N-N= 3.204617003951D+02 E-N=-1.443121455048D+03 KE= 3.425574858361D+02 Symmetry A' KE= 3.330852264322D+02 Symmetry A" KE= 9.472259403962D+00 Exact polarizability: 82.959 -7.089 96.184 0.000 0.000 25.461 Approx polarizability: 83.591 -5.548 84.609 0.000 0.000 29.607 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0004 0.0006 3.6002 5.1723 8.3937 Low frequencies --- 113.9459 224.9491 228.4503 Diagonal vibrational polarizability: 1.1687649 9.0170729 17.7608899 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 -- 113.9456 224.9491 228.4503 Red. masses -- 4.9844 5.6924 2.4701 Frc consts -- 0.0381 0.1697 0.0760 IR Inten -- 4.5389 7.6962 7.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.13 -0.03 0.00 0.00 0.00 -0.15 2 6 0.00 0.00 -0.05 0.08 -0.18 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 -0.22 -0.12 -0.21 0.00 0.00 0.00 0.14 4 6 0.00 0.00 -0.23 -0.22 -0.09 0.00 0.00 0.00 0.12 5 6 0.00 0.00 -0.08 -0.18 0.03 0.00 0.00 0.00 0.14 6 6 0.00 0.00 0.15 0.02 0.09 0.00 0.00 0.00 0.04 7 1 0.00 0.00 0.32 0.06 0.23 0.00 0.00 0.00 0.03 8 1 0.00 0.00 -0.10 -0.28 0.14 0.00 0.00 0.00 0.17 9 6 0.00 0.00 -0.17 0.02 -0.02 0.00 0.00 0.00 -0.23 10 8 0.00 0.00 0.35 0.18 0.35 0.00 0.00 0.00 0.05 11 1 0.00 0.00 -0.58 0.23 -0.28 0.00 0.00 0.00 -0.82 12 1 0.00 0.00 -0.33 -0.17 -0.37 0.00 0.00 0.00 0.16 13 1 0.00 0.00 -0.05 0.18 -0.29 0.00 0.00 0.00 -0.13 14 1 0.00 0.00 0.36 0.25 -0.01 0.00 0.00 0.00 -0.34 4 5 6 A" A" A' Frequencies -- 397.5659 438.9311 444.5687 Red. masses -- 3.3501 3.4591 7.0214 Frc consts -- 0.3120 0.3927 0.8176 IR Inten -- 0.0997 4.4226 0.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.23 -0.03 0.29 0.00 2 6 0.00 0.00 0.24 0.00 0.00 -0.12 -0.11 0.08 0.00 3 6 0.00 0.00 -0.21 0.00 0.00 -0.10 -0.22 0.02 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.34 -0.08 -0.14 0.00 5 6 0.00 0.00 0.25 0.00 0.00 -0.03 -0.06 0.15 0.00 6 6 0.00 0.00 -0.20 0.00 0.00 -0.18 0.02 0.23 0.00 7 1 0.00 0.00 -0.38 0.00 0.00 -0.41 0.00 0.18 0.00 8 1 0.00 0.00 0.50 0.00 0.00 -0.22 -0.23 0.33 0.00 9 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.20 -0.26 0.00 10 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.22 -0.30 0.00 11 1 0.00 0.00 -0.06 0.00 0.00 -0.42 0.25 -0.32 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.37 -0.18 0.12 0.00 13 1 0.00 0.00 0.47 0.00 0.00 -0.33 0.02 -0.07 0.00 14 1 0.00 0.00 -0.08 0.00 0.00 0.36 0.02 0.30 0.00 7 8 9 A" A' A' Frequencies -- 506.8446 628.9528 662.7063 Red. masses -- 11.0950 6.4019 6.5325 Frc consts -- 1.6793 1.4921 1.6903 IR Inten -- 0.0255 0.6022 20.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.37 0.15 0.00 0.00 -0.06 0.23 0.00 2 6 0.00 0.00 -0.38 0.20 0.30 0.00 -0.14 0.04 0.00 3 6 0.00 0.00 0.39 -0.25 0.19 0.00 -0.08 0.00 0.00 4 6 0.00 0.00 -0.41 -0.15 0.00 0.00 0.10 -0.23 0.00 5 6 0.00 0.00 0.40 -0.19 -0.28 0.00 0.29 -0.04 0.00 6 6 0.00 0.00 -0.39 0.27 -0.19 0.00 0.25 -0.06 0.00 7 1 0.00 0.00 0.01 0.33 0.00 0.00 0.15 -0.37 0.00 8 1 0.00 0.00 0.08 -0.28 -0.17 0.00 0.17 0.08 0.00 9 6 0.00 0.00 -0.04 0.01 0.03 0.00 -0.24 -0.24 0.00 10 8 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.09 0.24 0.00 11 1 0.00 0.00 0.21 0.00 0.04 0.00 -0.13 -0.37 0.00 12 1 0.00 0.00 0.16 -0.31 0.00 0.00 0.02 0.28 0.00 13 1 0.00 0.00 -0.02 0.30 0.18 0.00 -0.01 -0.10 0.00 14 1 0.00 0.00 0.06 -0.25 -0.09 0.00 -0.19 0.21 0.00 10 11 12 A" A" A' Frequencies -- 732.4792 841.2097 850.3095 Red. masses -- 1.1371 1.2485 4.7080 Frc consts -- 0.3595 0.5205 2.0056 IR Inten -- 78.5480 0.1185 31.1056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.03 -0.01 0.14 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.06 -0.18 -0.21 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.08 -0.18 -0.12 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.03 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.10 0.09 -0.05 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.19 -0.05 0.00 7 1 0.00 0.00 -0.44 0.00 0.00 0.31 0.14 -0.24 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 0.66 0.05 0.01 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.13 0.34 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.06 0.00 11 1 0.00 0.00 0.11 0.00 0.00 -0.01 -0.03 0.55 0.00 12 1 0.00 0.00 -0.36 0.00 0.00 -0.46 -0.19 -0.13 0.00 13 1 0.00 0.00 -0.40 0.00 0.00 -0.47 0.03 -0.45 0.00 14 1 0.00 0.00 -0.55 0.00 0.00 -0.14 0.06 0.15 0.00 13 14 15 A" A" A" Frequencies -- 878.7320 899.8645 908.1316 Red. masses -- 1.2123 1.1708 1.2107 Frc consts -- 0.5516 0.5586 0.5883 IR Inten -- 0.6167 0.2780 0.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.02 2 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.09 3 6 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.02 5 6 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.04 6 6 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.05 7 1 0.00 0.00 -0.57 0.00 0.00 0.58 0.00 0.00 -0.15 8 1 0.00 0.00 0.57 0.00 0.00 -0.16 0.00 0.00 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.00 12 1 0.00 0.00 0.44 0.00 0.00 0.12 0.00 0.00 -0.67 13 1 0.00 0.00 0.11 0.00 0.00 0.28 0.00 0.00 0.71 14 1 0.00 0.00 -0.35 0.00 0.00 -0.72 0.00 0.00 -0.07 16 17 18 A" A' A' Frequencies -- 1009.0411 1021.4179 1063.7094 Red. masses -- 1.7519 6.2229 2.1612 Frc consts -- 1.0510 3.8252 1.4408 IR Inten -- 0.2166 0.5613 1.4502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.09 0.37 0.00 -0.03 0.14 0.00 2 6 0.00 0.00 0.01 -0.04 -0.03 0.00 0.17 0.06 0.00 3 6 0.00 0.00 0.00 0.39 -0.10 0.00 -0.06 -0.07 0.00 4 6 0.00 0.00 -0.09 -0.01 0.02 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.01 -0.30 -0.26 0.00 0.08 -0.03 0.00 6 6 0.00 0.00 0.01 0.05 -0.01 0.00 -0.18 -0.01 0.00 7 1 0.00 0.00 -0.06 0.04 0.02 0.00 -0.31 -0.37 0.00 8 1 0.00 0.00 -0.06 -0.35 -0.23 0.00 0.31 -0.29 0.00 9 6 0.00 0.00 0.23 -0.01 0.01 0.00 0.01 0.02 0.00 10 8 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 -0.96 0.02 -0.04 0.00 -0.01 0.04 0.00 12 1 0.00 0.00 -0.06 0.42 -0.08 0.00 -0.18 -0.44 0.00 13 1 0.00 0.00 -0.04 -0.05 0.01 0.00 0.44 -0.20 0.00 14 1 0.00 0.00 0.03 -0.10 0.38 0.00 -0.05 0.16 0.00 19 20 21 A' A' A' Frequencies -- 1125.4925 1216.9161 1222.4155 Red. masses -- 1.5468 1.0910 1.1405 Frc consts -- 1.1544 0.9519 1.0041 IR Inten -- 3.8203 3.0042 9.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 2 6 -0.03 -0.06 0.00 0.04 -0.03 0.00 -0.04 0.01 0.00 3 6 -0.06 0.08 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 4 6 0.06 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.06 0.00 5 6 -0.02 -0.11 0.00 -0.01 0.02 0.00 0.03 -0.03 0.00 6 6 -0.08 0.05 0.00 0.00 0.02 0.00 0.03 0.05 0.00 7 1 -0.02 0.30 0.00 0.09 0.29 0.00 0.20 0.56 0.00 8 1 0.22 -0.39 0.00 -0.03 0.05 0.00 0.41 -0.44 0.00 9 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 10 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.02 0.00 -0.01 0.04 0.00 0.03 -0.08 0.00 12 1 0.09 0.55 0.00 0.11 0.31 0.00 -0.14 -0.40 0.00 13 1 0.14 -0.25 0.00 0.41 -0.41 0.00 -0.16 0.13 0.00 14 1 0.50 0.11 0.00 -0.65 -0.15 0.00 -0.22 -0.04 0.00 22 23 24 A' A' A' Frequencies -- 1260.5796 1359.5947 1443.0653 Red. masses -- 2.7157 1.3775 1.3938 Frc consts -- 2.5426 1.5003 1.7101 IR Inten -- 55.8551 14.5720 9.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.01 0.00 0.07 0.02 0.00 2 6 -0.04 -0.10 0.00 -0.05 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 0.08 0.00 0.00 0.07 0.00 -0.03 -0.04 0.00 4 6 -0.10 0.30 0.00 0.12 0.06 0.00 0.05 0.04 0.00 5 6 -0.02 0.06 0.00 0.01 -0.04 0.00 -0.06 0.04 0.00 6 6 0.08 -0.08 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 7 1 -0.05 -0.50 0.00 0.08 0.30 0.00 -0.05 -0.15 0.00 8 1 0.27 -0.23 0.00 -0.37 0.36 0.00 0.08 -0.13 0.00 9 6 -0.04 -0.12 0.00 -0.02 -0.05 0.00 -0.03 -0.09 0.00 10 8 0.03 -0.02 0.00 0.01 0.01 0.00 0.08 0.01 0.00 11 1 0.17 -0.41 0.00 -0.14 0.10 0.00 -0.65 0.66 0.00 12 1 0.00 0.08 0.00 -0.21 -0.53 0.00 0.00 0.05 0.00 13 1 0.27 -0.44 0.00 0.27 -0.34 0.00 -0.09 0.07 0.00 14 1 0.03 0.01 0.00 0.24 0.05 0.00 -0.21 -0.04 0.00 25 26 27 A' A' A' Frequencies -- 1480.8684 1512.6259 1552.1077 Red. masses -- 5.4332 2.1232 2.2797 Frc consts -- 7.0201 2.8623 3.2357 IR Inten -- 2.4384 13.1442 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.06 0.00 0.13 0.02 0.00 -0.02 0.10 0.00 2 6 -0.18 0.20 0.00 0.00 -0.12 0.00 0.13 -0.11 0.00 3 6 -0.06 -0.25 0.00 -0.06 0.09 0.00 -0.09 -0.07 0.00 4 6 0.24 0.05 0.00 0.15 0.03 0.00 -0.01 0.16 0.00 5 6 -0.15 0.19 0.00 -0.04 -0.09 0.00 0.11 -0.06 0.00 6 6 -0.09 -0.26 0.00 -0.03 0.14 0.00 -0.08 -0.12 0.00 7 1 0.06 0.23 0.00 -0.21 -0.37 0.00 0.09 0.45 0.00 8 1 0.08 -0.04 0.00 -0.20 0.05 0.00 -0.29 0.38 0.00 9 6 0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 10 8 -0.07 0.01 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 11 1 0.46 -0.50 0.00 0.24 -0.27 0.00 0.01 -0.06 0.00 12 1 0.08 0.12 0.00 -0.17 -0.20 0.00 0.05 0.40 0.00 13 1 0.13 -0.13 0.00 -0.27 0.14 0.00 -0.33 0.40 0.00 14 1 -0.13 -0.02 0.00 -0.60 -0.15 0.00 -0.07 0.12 0.00 28 29 30 A' A' A' Frequencies -- 1660.3393 1678.4650 1763.5634 Red. masses -- 5.9659 5.7092 9.3331 Frc consts -- 9.6899 9.4766 17.1025 IR Inten -- 10.5659 12.6312 132.1160 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.08 0.00 -0.03 0.13 0.00 0.04 0.02 0.00 2 6 -0.21 0.02 0.00 0.13 -0.26 0.00 -0.03 -0.01 0.00 3 6 0.17 0.15 0.00 0.02 0.31 0.00 0.05 0.03 0.00 4 6 -0.32 -0.08 0.00 0.05 -0.22 0.00 -0.14 0.03 0.00 5 6 0.23 -0.07 0.00 -0.15 0.27 0.00 0.04 0.02 0.00 6 6 -0.19 -0.11 0.00 -0.01 -0.28 0.00 -0.02 -0.04 0.00 7 1 -0.11 0.24 0.00 0.18 0.27 0.00 0.01 0.05 0.00 8 1 -0.10 0.30 0.00 0.33 -0.24 0.00 0.03 0.04 0.00 9 6 -0.06 0.06 0.00 0.00 0.04 0.00 0.61 -0.31 0.00 10 8 0.07 -0.04 0.00 -0.01 0.00 0.00 -0.40 0.17 0.00 11 1 -0.11 0.11 0.00 0.04 0.00 0.00 -0.12 0.53 0.00 12 1 0.05 -0.26 0.00 -0.21 -0.33 0.00 0.04 -0.06 0.00 13 1 -0.01 -0.23 0.00 -0.29 0.18 0.00 0.02 -0.07 0.00 14 1 -0.48 -0.10 0.00 -0.04 0.16 0.00 -0.04 0.00 0.00 31 32 33 A' A' A' Frequencies -- 2979.6622 3210.7741 3225.4699 Red. masses -- 1.0857 1.0892 1.0878 Frc consts -- 5.6794 6.6155 6.6680 IR Inten -- 117.6874 4.6718 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 -0.06 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 7 1 0.00 0.00 0.00 -0.28 0.09 0.00 0.28 -0.09 0.00 8 1 -0.01 -0.01 0.00 0.69 0.64 0.00 0.17 0.16 0.00 9 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.77 0.63 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.21 -0.07 0.00 13 1 0.00 0.00 0.00 0.05 0.05 0.00 -0.42 -0.39 0.00 14 1 0.00 0.00 0.00 0.03 -0.12 0.00 -0.15 0.68 0.00 34 35 36 A' A' A' Frequencies -- 3236.3291 3245.3265 3250.9205 Red. masses -- 1.0914 1.0957 1.0984 Frc consts -- 6.7353 6.7992 6.8395 IR Inten -- 10.1321 9.9288 8.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 2 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.00 3 6 0.04 -0.01 0.00 -0.05 0.02 0.00 0.06 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.05 0.02 0.00 -0.06 0.02 0.00 -0.03 0.01 0.00 7 1 0.53 -0.17 0.00 0.62 -0.19 0.00 0.28 -0.09 0.00 8 1 0.11 0.11 0.00 0.12 0.11 0.00 0.04 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.41 0.13 0.00 0.53 -0.18 0.00 -0.63 0.21 0.00 13 1 0.44 0.40 0.00 0.02 0.02 0.00 -0.40 -0.38 0.00 14 1 -0.08 0.33 0.00 0.10 -0.47 0.00 0.09 -0.38 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 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 -- 345.775450 1154.646361 1500.421811 X -0.394540 0.918879 0.000000 Y 0.918879 0.394540 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25049 0.07501 0.05773 Rotational constants (GHZ): 5.21940 1.56303 1.20282 Zero-point vibrational energy 288756.5 (Joules/Mol) 69.01447 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.94 323.65 328.69 572.01 631.52 (Kelvin) 639.63 729.24 904.92 953.49 1053.87 1210.31 1223.40 1264.30 1294.70 1306.60 1451.78 1469.59 1530.44 1619.33 1750.87 1758.78 1813.69 1956.15 2076.25 2130.64 2176.33 2233.13 2388.85 2414.93 2537.37 4287.06 4619.58 4640.73 4656.35 4669.30 4677.34 Zero-point correction= 0.109982 (Hartree/Particle) Thermal correction to Energy= 0.116506 Thermal correction to Enthalpy= 0.117451 Thermal correction to Gibbs Free Energy= 0.079278 Sum of electronic and zero-point Energies= -344.376378 Sum of electronic and thermal Energies= -344.369853 Sum of electronic and thermal Enthalpies= -344.368909 Sum of electronic and thermal Free Energies= -344.407081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.109 24.670 80.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.884 Vibrational 71.331 18.709 12.563 Vibration 1 0.607 1.938 3.201 Vibration 2 0.650 1.803 1.919 Vibration 3 0.651 1.798 1.891 Vibration 4 0.764 1.475 0.972 Vibration 5 0.799 1.385 0.830 Vibration 6 0.804 1.373 0.812 Vibration 7 0.862 1.235 0.641 Q Log10(Q) Ln(Q) Total Bot 0.342401D-36 -36.465466 -83.964837 Total V=0 0.132566D+15 14.122433 32.518103 Vib (Bot) 0.287931D-49 -49.540711 -114.071704 Vib (Bot) 1 0.179592D+01 0.254287 0.585517 Vib (Bot) 2 0.877485D+00 -0.056760 -0.130695 Vib (Bot) 3 0.862733D+00 -0.064124 -0.147650 Vib (Bot) 4 0.449116D+00 -0.347641 -0.800473 Vib (Bot) 5 0.394181D+00 -0.404305 -0.930946 Vib (Bot) 6 0.387434D+00 -0.411803 -0.948211 Vib (Bot) 7 0.322292D+00 -0.491750 -1.132297 Vib (V=0) 0.111477D+02 1.047187 2.411237 Vib (V=0) 1 0.236422D+01 0.373688 0.860449 Vib (V=0) 2 0.150994D+01 0.178960 0.412070 Vib (V=0) 3 0.149715D+01 0.175265 0.403563 Vib (V=0) 4 0.117209D+01 0.068961 0.158789 Vib (V=0) 5 0.113669D+01 0.055643 0.128123 Vib (V=0) 6 0.113254D+01 0.054053 0.124461 Vib (V=0) 7 0.109487D+01 0.039363 0.090637 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429211D+08 7.632671 17.574875 Rotational 0.277061D+06 5.442575 12.531991 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040436 0.000000000 -0.000004686 2 6 -0.000059912 0.000000000 -0.000000182 3 6 0.000191948 0.000000000 -0.000018043 4 6 -0.000096621 0.000000000 -0.000158873 5 6 0.000039133 0.000000000 0.000193501 6 6 -0.000066770 0.000000000 -0.000020726 7 1 0.000000408 0.000000000 0.000018736 8 1 -0.000030670 0.000000000 -0.000014783 9 6 0.000006972 0.000000000 0.000310809 10 8 -0.000031400 0.000000000 -0.000212001 11 1 -0.000003273 0.000000000 -0.000061150 12 1 -0.000041581 0.000000000 -0.000018350 13 1 0.000029835 0.000000000 -0.000017048 14 1 0.000021497 0.000000000 0.000002795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310809 RMS 0.000080536 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213771 RMS 0.000040960 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 --- 0.00553 0.00871 0.01440 0.01579 0.01949 Eigenvalues --- 0.02207 0.02277 0.02331 0.02346 0.02575 Eigenvalues --- 0.07544 0.11414 0.11623 0.12065 0.12730 Eigenvalues --- 0.13066 0.14497 0.18271 0.19513 0.19565 Eigenvalues --- 0.19759 0.23574 0.31736 0.33032 0.34139 Eigenvalues --- 0.36471 0.36858 0.36899 0.37064 0.37322 Eigenvalues --- 0.42423 0.42959 0.48396 0.48760 0.52156 Eigenvalues --- 0.81740 Angle between quadratic step and forces= 38.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013348 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 -0.00003 0.00000 -0.00004 -0.00004 2.64551 R2 2.63988 -0.00007 0.00000 -0.00014 -0.00014 2.63975 R3 2.05502 -0.00002 0.00000 -0.00005 -0.00005 2.05498 R4 2.63027 0.00002 0.00000 0.00008 0.00008 2.63035 R5 2.05468 -0.00003 0.00000 -0.00010 -0.00010 2.05459 R6 2.64847 -0.00012 0.00000 -0.00026 -0.00026 2.64822 R7 2.05434 -0.00002 0.00000 -0.00005 -0.00005 2.05429 R8 2.64504 -0.00015 0.00000 -0.00037 -0.00037 2.64466 R9 2.79612 -0.00001 0.00000 0.00012 0.00012 2.79623 R10 2.63633 0.00002 0.00000 0.00009 0.00009 2.63641 R11 2.05856 -0.00002 0.00000 -0.00005 -0.00005 2.05851 R12 2.05442 -0.00002 0.00000 -0.00005 -0.00005 2.05436 R13 2.31972 -0.00021 0.00000 -0.00032 -0.00032 2.31939 R14 2.09804 0.00003 0.00000 0.00016 0.00016 2.09820 A1 2.09840 -0.00001 0.00000 0.00000 0.00000 2.09839 A2 2.09255 0.00001 0.00000 0.00006 0.00006 2.09261 A3 2.09224 0.00000 0.00000 -0.00006 -0.00006 2.09218 A4 2.09680 -0.00002 0.00000 -0.00006 -0.00006 2.09674 A5 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A6 2.09409 0.00001 0.00000 0.00002 0.00002 2.09411 A7 2.08738 0.00000 0.00000 0.00001 0.00001 2.08739 A8 2.12362 -0.00004 0.00000 -0.00039 -0.00039 2.12323 A9 2.07219 0.00004 0.00000 0.00038 0.00038 2.07257 A10 2.10029 0.00002 0.00000 0.00007 0.00007 2.10035 A11 2.09356 -0.00004 0.00000 -0.00016 -0.00016 2.09340 A12 2.08934 0.00002 0.00000 0.00009 0.00009 2.08943 A13 2.09191 0.00001 0.00000 0.00004 0.00004 2.09195 A14 2.09048 0.00002 0.00000 0.00025 0.00025 2.09073 A15 2.10079 -0.00004 0.00000 -0.00028 -0.00028 2.10051 A16 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 A17 2.09537 0.00001 0.00000 0.00006 0.00006 2.09543 A18 2.09622 0.00001 0.00000 -0.00001 -0.00001 2.09621 A19 2.16816 0.00001 0.00000 0.00011 0.00011 2.16827 A20 2.01178 -0.00006 0.00000 -0.00048 -0.00048 2.01130 A21 2.10324 0.00005 0.00000 0.00037 0.00037 2.10361 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.449229D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,6) 1.397 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4015 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3997 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4796 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R13 R(9,10) 1.2275 -DE/DX = -0.0002 ! ! R14 R(9,11) 1.1102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2293 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.8942 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.8765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.138 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8794 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.9825 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5979 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.6743 -DE/DX = 0.0 ! ! A9 A(4,3,12) 118.7277 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3375 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.9523 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.7102 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8577 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.7757 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3665 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8395 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.056 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.1045 -DE/DX = 0.0 ! ! A19 A(4,9,10) 124.2266 -DE/DX = 0.0 ! ! A20 A(4,9,11) 115.2664 -DE/DX = -0.0001 ! ! A21 A(10,9,11) 120.507 -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(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,9) 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(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,11) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 35 minutes 15.1 seconds. File lengths (MBytes): RWF= 2144 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 13:44:44 2018.